diff --git a/app/cli.f90 b/app/cli.f90 index 72b64265..a316beea 100644 --- a/app/cli.f90 +++ b/app/cli.f90 @@ -75,7 +75,7 @@ module tblite_cli !> Electronic temperature real(wp) :: etemp = 300.0_wp !> Electronic temperature for the guess (currently only CEH) - real(wp) :: etemp_guess = 5000.0_wp + real(wp) :: etemp_guess = 4000.0_wp !> Electric field real(wp), allocatable :: efield(:) !> Spin polarization @@ -107,7 +107,7 @@ module tblite_cli !> File for output of JSON dump character(len=:), allocatable :: json_output !> Electronic temperature for the guess (currently only CEH) - real(wp) :: etemp_guess = 5000.0_wp + real(wp) :: etemp_guess = 4000.0_wp !> Electric field real(wp), allocatable :: efield(:) !> Algorithm for electronic solver diff --git a/src/tblite/ceh/ceh.f90 b/src/tblite/ceh/ceh.f90 index 4fb571e7..40c33c55 100644 --- a/src/tblite/ceh/ceh.f90 +++ b/src/tblite/ceh/ceh.f90 @@ -22,6 +22,9 @@ module tblite_ceh_ceh use mctc_io, only: structure_type use tblite_basis_ortho, only : orthogonalize use tblite_basis_slater, only : slater_to_gauss + use tblite_coulomb_charge, only : new_effective_coulomb, effective_coulomb, & + & arithmetic_average, coulomb_kernel + use tblite_coulomb_thirdorder, only : new_onsite_thirdorder use tblite_basis_type, only : cgto_type, new_basis, basis_type use tblite_ncoord, only : new_ncoord use tblite_context, only : context_type @@ -35,380 +38,849 @@ module tblite_ceh_ceh implicit none private - public :: ceh_h0spec, new_ceh_calculator - - integer, parameter, private :: max_elem = 86 - integer, parameter, private :: max_shell = 3 - - !> Number of shells # MM/TF, Jan 10, 2024 (d-shell for Mg and no d-shell for group 12) - integer, parameter :: nshell(max_elem) = [& - & 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 2, 3, & ! 1-20 - & 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, 3, 3, 3, 3, 3, 3, 2, 3, 3, 3, & ! 21-40 - & 3, 3, 3, 3, 3, 3, 3, 2, 3, 3, 3, 3, 3, 3, 2, 3, 3, 3, 3, 3, & ! 41-60 - & 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, & ! 61-80 - & 3, 3, 3, 3, 3, 3] ! 81-86 - - !> Angular momentum of each shell # MM/TF, Jan 10, 2024) - ! 0 = s, 1 = p, 2 = d + public :: ceh_h0spec, new_ceh_calculator, get_effective_qat + + integer, parameter, private :: max_elem = 103 + integer, parameter, private :: max_shell = 4 + + !> Number of shells # parameters TF May, 5 2024 - expansion to actinoids + integer, parameter :: nshell(max_elem) = [& + & 1, 1,& !He =s only + & 2, 2, 2, 2, 2, 2, 2, 2,& !Ne sp + & 2, 3, 3, 3, 3, 3, 3, 3,& !Ar spd + & 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, 3, 3, 3, 3, 3, 3,& !Kr i.e. Ca-Ba are like TMs, Zn-Hg just sp + & 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, 3, 3, 3, 3, 3, 3,& !Xe + & 2, 3, & !Cs-Ba + & 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & !La-Lu + & 3, 3, 3, 3, 3, 3, 3, 3, 2, 3, 3, 3, 3, 3, 3,& !Rn + & 2, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4] !Fr,Ra,Ac-No + + !> Angular momentum of each shell + ! 0 = s, 1 = p, 2 = d, 3 = f ! CAUTION: Ordering from original CEH model is taken for consistency with the parameterization - ! I.e., the ordering of the shells is always: "s", "p", "d" + ! I.e., the ordering of the shells is always: "s", "p", "d", "f" integer, parameter :: ang_shell(max_shell, max_elem) = reshape([& - & 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 1, 0, 0, 1, 0, 0, 1, 0, 0, 1, 0, & ! 1-7 - & 0, 1, 0, 0, 1, 0, 0, 1, 0, 0, 1, 0, 0, 1, 2, 0, 1, 2, 0, 1, 2, & ! 8-14 - & 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 0, 0, 1, 2, 0, 1, 2, & ! 15-21 - & 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, & ! 22-28 - & 0, 1, 2, 0, 1, 0, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, & ! 29-35 - & 0, 1, 2, 0, 1, 0, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, & ! 36-42 - & 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 0, 0, 1, 2, & ! 43-49 - & 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 0, 0, 1, 2, & ! 50-56 - & 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, & ! 57-63 - & 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, & ! 64-70 - & 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, & ! 71-77 - & 0, 1, 2, 0, 1, 2, 0, 1, 0, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, & ! 78-84 - & 0, 1, 2, 0, 1, 2], shape(ang_shell)) ! 85-86 + & 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, & ! 1-5 + & 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, & ! 6-10 + & 0, 1, 0, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 11-15 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 0, 0, 0, 1, 2, 0, & ! 16-20 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 21-25 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 0, 0, & ! 26-30 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 31-35 + & 0, 1, 2, 0, 0, 1, 0, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 36-40 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 41-45 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 0, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 46-50 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 0, 0, & ! 51-55 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 56-60 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 61-65 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 66-70 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 71-75 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 0, 0, & ! 76-80 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 81-85 + & 0, 1, 2, 0, 0, 1, 0, 0, 0, 1, 2, 0, 0, 1, 2, 3, 0, 1, 2, 3, & ! 86-90 + & 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 3, & ! 91-95 + & 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 3, & ! 96-100 + & 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 3], shape(ang_shell)) ! 101-103 !> Principal quantum number of each shell (see commeent above regarding angular momentum) integer, parameter :: principal_quantum_number(max_shell, max_elem) = reshape([& - & 1, 0, 0, 1, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2, 0, 2, 2, 0, 2, 2, 0, & ! 1-7 - & 2, 2, 0, 2, 2, 0, 2, 2, 0, 3, 3, 0, 3, 3, 3, 3, 3, 3, 3, 3, 3, & ! 8-14 - & 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 0, 4, 4, 3, 4, 4, 3, & ! 15-21 - & 4, 4, 3, 4, 4, 3, 4, 4, 3, 4, 4, 3, 4, 4, 3, 4, 4, 3, 4, 4, 3, & ! 22-28 - & 4, 4, 3, 4, 4, 0, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & ! 29-35 - & 4, 4, 4, 5, 5, 0, 5, 5, 4, 5, 5, 4, 5, 5, 4, 5, 5, 4, 5, 5, 4, & ! 36-42 - & 5, 5, 4, 5, 5, 4, 5, 5, 4, 5, 5, 4, 5, 5, 4, 5, 5, 0, 5, 5, 5, & ! 43-49 - & 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 0, 6, 6, 5, & ! 50-56 - & 6, 6, 5, 6, 6, 5, 6, 6, 5, 6, 6, 5, 6, 6, 5, 6, 6, 5, 6, 6, 5, & ! 57-63 - & 6, 6, 5, 6, 6, 5, 6, 6, 5, 6, 6, 5, 6, 6, 5, 6, 6, 5, 6, 6, 5, & ! 64-70 - & 6, 6, 5, 6, 6, 5, 6, 6, 5, 6, 6, 5, 6, 6, 5, 6, 6, 5, 6, 6, 5, & ! 71-77 - & 6, 6, 5, 6, 6, 5, 6, 6, 0, 6, 6, 5, 6, 6, 5, 6, 6, 5, 6, 6, 5, & ! 78-84 - & 6, 6, 5, 6, 6, 5], shape(principal_quantum_number)) ! 85-86 - - !> Number of primitive gaussians per shell # MM, August 01, 2023 + & 1, 0, 0, 0, 1, 0, 0, 0, 2, 2, 0, 0, 2, 2, 0, 0, 2, 2, 0, 0, & ! 1-5 + & 2, 2, 0, 0, 2, 2, 0, 0, 2, 2, 0, 0, 2, 2, 0, 0, 2, 2, 0, 0, & ! 6-10 + & 3, 3, 0, 0, 3, 3, 3, 0, 3, 3, 3, 0, 3, 3, 3, 0, 3, 3, 3, 0, & ! 11-15 + & 3, 3, 3, 0, 3, 3, 3, 0, 3, 3, 3, 0, 4, 4, 0, 0, 4, 4, 3, 0, & ! 16-20 + & 4, 4, 3, 0, 4, 4, 3, 0, 4, 4, 3, 0, 4, 4, 3, 0, 4, 4, 3, 0, & ! 21-25 + & 4, 4, 3, 0, 4, 4, 3, 0, 4, 4, 3, 0, 4, 4, 3, 0, 4, 4, 0, 0, & ! 26-30 + & 4, 4, 4, 0, 4, 4, 4, 0, 4, 4, 4, 0, 4, 4, 4, 0, 4, 4, 4, 0, & ! 31-35 + & 4, 4, 4, 0, 5, 5, 0, 0, 5, 5, 4, 0, 5, 5, 4, 0, 5, 5, 4, 0, & ! 36-40 + & 5, 5, 4, 0, 5, 5, 4, 0, 5, 5, 4, 0, 5, 5, 4, 0, 5, 5, 4, 0, & ! 41-45 + & 5, 5, 4, 0, 5, 5, 4, 0, 5, 5, 0, 0, 5, 5, 5, 0, 5, 5, 5, 0, & ! 46-50 + & 5, 5, 5, 0, 5, 5, 5, 0, 5, 5, 5, 0, 5, 5, 5, 0, 6, 6, 0, 0, & ! 51-55 + & 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, & ! 56-60 + & 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, & ! 61-65 + & 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, & ! 66-70 + & 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, & ! 71-75 + & 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 0, 0, & ! 76-80 + & 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, & ! 81-85 + & 6, 6, 5, 0, 6, 6, 0, 0, 6, 6, 5, 0, 6, 6, 5, 5, 6, 6, 5, 5, & ! 86-90 + & 6, 6, 5, 5, 6, 6, 5, 5, 6, 6, 5, 5, 6, 6, 5, 5, 6, 6, 5, 5, & ! 91-95 + & 6, 6, 5, 5, 6, 6, 5, 5, 6, 6, 5, 5, 6, 6, 5, 5, 6, 6, 5, 5, & ! 96-100 + & 6, 6, 5, 5, 6, 6, 5, 5, 6, 6, 5, 5], shape(principal_quantum_number)) ! 101-103 + + !> Number of primitive gaussians per shell integer, parameter :: number_of_primitives(max_shell, max_elem) = reshape([& - & 4, 0, 0, 4, 0, 0, 4, 4, 0, 4, 4, 0, 4, 4, 0, 4, 4, 0, 4, 4, 0, & ! 1-7 - & 4, 4, 0, 4, 4, 0, 4, 4, 0, 4, 4, 0, 4, 4, 4, 4, 4, 4, 4, 4, 4, & ! 8-14 - & 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 0, 4, 4, 4, 4, 4, 4, & ! 15-21 - & 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & ! 22-28 - & 4, 4, 4, 4, 4, 0, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & ! 29-35 - & 4, 4, 4, 4, 4, 0, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & ! 36-42 - & 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 0, 4, 4, 4, & ! 43-49 - & 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 6, 6, 0, 6, 6, 4, & ! 50-56 - & 6, 6, 4, 6, 6, 4, 6, 6, 4, 6, 6, 4, 6, 6, 4, 6, 6, 4, 6, 6, 4, & ! 57-63 - & 6, 6, 4, 6, 6, 4, 6, 6, 4, 6, 6, 4, 6, 6, 4, 6, 6, 4, 6, 6, 4, & ! 64-70 - & 6, 6, 4, 6, 6, 4, 6, 6, 4, 6, 6, 4, 6, 6, 4, 6, 6, 4, 6, 6, 4, & ! 71-77 - & 6, 6, 4, 6, 6, 4, 6, 6, 0, 6, 6, 4, 6, 6, 4, 6, 6, 4, 6, 6, 4, & ! 78-84 - & 6, 6, 4, 6, 6, 4], shape(number_of_primitives)) ! 85-86 + & 6, 0, 0, 0, 6, 0, 0, 0, 6, 6, 0, 0, 6, 6, 0, 0, 6, 6, 0, 0, & ! 1-5 + & 6, 6, 0, 0, 6, 6, 0, 0, 6, 6, 0, 0, 6, 6, 0, 0, 6, 6, 0, 0, & ! 6-10 + & 6, 6, 0, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, & ! 11-15 + & 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 0, 0, 6, 6, 6, 0, & ! 16-20 + & 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, & ! 21-25 + & 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 0, 0, & ! 26-30 + & 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, & ! 31-35 + & 6, 6, 6, 0, 6, 6, 0, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, & ! 36-40 + & 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, & ! 41-45 + & 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 0, 0, 6, 6, 6, 0, 6, 6, 6, 0, & ! 46-50 + & 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 0, 0, & ! 51-55 + & 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, & ! 56-60 + & 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, & ! 61-65 + & 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, & ! 66-70 + & 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, & ! 71-75 + & 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 0, 0, & ! 76-80 + & 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, 6, 6, 6, 0, & ! 81-85 + & 6, 6, 6, 0, 6, 6, 0, 0, 6, 6, 6, 0, 6, 6, 6, 6, 6, 6, 6, 6, & ! 86-90 + & 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & ! 91-95 + & 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & ! 96-100 + & 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6], shape(number_of_primitives))! 101-103 !> Reference occupation of the atom real(wp), parameter :: reference_occ(max_shell, max_elem) = reshape([& - & 1.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, & ! 1-3 - & 2.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 1.0_wp, 0.0_wp, 2.0_wp, 2.0_wp, 0.0_wp, & ! 4-6 - & 2.0_wp, 3.0_wp, 0.0_wp, 2.0_wp, 4.0_wp, 0.0_wp, 2.0_wp, 5.0_wp, 0.0_wp, & ! 7-9 - & 2.0_wp, 6.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, & ! 10-12 - & 2.0_wp, 1.0_wp, 0.0_wp, 2.0_wp, 2.0_wp, 0.0_wp, 2.0_wp, 3.0_wp, 0.0_wp, & ! 13-15 - & 2.0_wp, 4.0_wp, 0.0_wp, 2.0_wp, 5.0_wp, 0.0_wp, 2.0_wp, 6.0_wp, 0.0_wp, & ! 16-18 - & 1.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, & ! 19-21 - & 2.0_wp, 0.0_wp, 2.0_wp, 2.0_wp, 0.0_wp, 3.0_wp, 2.0_wp, 0.0_wp, 4.0_wp, & ! 22-24 - & 2.0_wp, 0.0_wp, 5.0_wp, 2.0_wp, 0.0_wp, 6.0_wp, 2.0_wp, 0.0_wp, 7.0_wp, & ! 25-27 - & 2.0_wp, 0.0_wp, 8.0_wp, 2.0_wp, 0.0_wp, 9.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, & ! 28-30 - & 2.0_wp, 1.0_wp, 0.0_wp, 2.0_wp, 2.0_wp, 0.0_wp, 2.0_wp, 3.0_wp, 0.0_wp, & ! 31-33 - & 2.0_wp, 4.0_wp, 0.0_wp, 2.0_wp, 5.0_wp, 0.0_wp, 2.0_wp, 6.0_wp, 0.0_wp, & ! 34-36 - & 1.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, & ! 37-39 - & 2.0_wp, 0.0_wp, 2.0_wp, 2.0_wp, 0.0_wp, 3.0_wp, 2.0_wp, 0.0_wp, 4.0_wp, & ! 40-42 - & 2.0_wp, 0.0_wp, 5.0_wp, 2.0_wp, 0.0_wp, 6.0_wp, 2.0_wp, 0.0_wp, 7.0_wp, & ! 43-45 - & 2.0_wp, 0.0_wp, 8.0_wp, 2.0_wp, 0.0_wp, 9.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, & ! 46-48 - & 2.0_wp, 1.0_wp, 0.0_wp, 2.0_wp, 2.0_wp, 0.0_wp, 2.0_wp, 3.0_wp, 0.0_wp, & ! 49-51 - & 2.0_wp, 4.0_wp, 0.0_wp, 2.0_wp, 5.0_wp, 0.0_wp, 2.0_wp, 6.0_wp, 0.0_wp, & ! 52-54 - & 1.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, & ! 55-57 - & 2.0_wp, 0.0_wp, 1.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, & ! 58-60 - & 2.0_wp, 0.0_wp, 1.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, & ! 61-63 - & 2.0_wp, 0.0_wp, 1.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, & ! 64-66 - & 2.0_wp, 0.0_wp, 1.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, & ! 67-69 - & 2.0_wp, 0.0_wp, 1.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, 2.0_wp, 0.0_wp, 2.0_wp, & ! 70-72 - & 2.0_wp, 0.0_wp, 3.0_wp, 2.0_wp, 0.0_wp, 4.0_wp, 2.0_wp, 0.0_wp, 5.0_wp, & ! 73-75 - & 2.0_wp, 0.0_wp, 6.0_wp, 2.0_wp, 0.0_wp, 7.0_wp, 2.0_wp, 0.0_wp, 8.0_wp, & ! 76-78 - & 2.0_wp, 0.0_wp, 9.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 1.0_wp, 0.0_wp, & ! 79-81 - & 2.0_wp, 2.0_wp, 0.0_wp, 2.0_wp, 3.0_wp, 0.0_wp, 2.0_wp, 4.0_wp, 0.0_wp, & ! 82-84 - & 2.0_wp, 5.0_wp, 0.0_wp, 2.0_wp, 6.0_wp, 0.0_wp], shape(reference_occ)) ! 85-86 - - !> Exponent of the Slater function # MM/TF, Jan 10, 2024 + & 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, & ! 1-2 + & 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, & ! 3-4 + & 2.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, & ! 5-6 + & 2.0_wp, 3.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 4.0_wp, 0.0_wp, 0.0_wp, & ! 7-8 + & 2.0_wp, 5.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 6.0_wp, 0.0_wp, 0.0_wp, & ! 9-10 + & 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, & ! 11-12 + & 2.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, & ! 13-14 + & 2.0_wp, 3.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 4.0_wp, 0.0_wp, 0.0_wp, & ! 15-16 + & 2.0_wp, 5.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 6.0_wp, 0.0_wp, 0.0_wp, & ! 17-18 + & 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, & ! 19-20 + & 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, & ! 21-22 + & 2.0_wp, 0.0_wp, 3.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 4.0_wp, 0.0_wp, & ! 23-24 + & 2.0_wp, 0.0_wp, 5.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 6.0_wp, 0.0_wp, & ! 25-26 + & 2.0_wp, 0.0_wp, 7.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 8.0_wp, 0.0_wp, & ! 27-28 + & 2.0_wp, 0.0_wp, 9.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, & ! 29-30 + & 2.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, & ! 31-32 + & 2.0_wp, 3.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 4.0_wp, 0.0_wp, 0.0_wp, & ! 33-34 + & 2.0_wp, 5.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 6.0_wp, 0.0_wp, 0.0_wp, & ! 35-36 + & 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, & ! 37-38 + & 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, & ! 39-40 + & 2.0_wp, 0.0_wp, 3.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 4.0_wp, 0.0_wp, & ! 41-42 + & 2.0_wp, 0.0_wp, 5.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 6.0_wp, 0.0_wp, & ! 43-44 + & 2.0_wp, 0.0_wp, 7.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 8.0_wp, 0.0_wp, & ! 45-46 + & 2.0_wp, 0.0_wp, 9.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, & ! 47-48 + & 2.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, & ! 49-50 + & 2.0_wp, 3.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 4.0_wp, 0.0_wp, 0.0_wp, & ! 51-52 + & 2.0_wp, 5.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 6.0_wp, 0.0_wp, 0.0_wp, & ! 53-54 + & 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, & ! 55-56 + & 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, & ! 57-58 + & 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, & ! 59-60 + & 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, & ! 61-62 + & 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, & ! 63-64 + & 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, & ! 65-66 + & 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, & ! 67-68 + & 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, & ! 69-70 + & 2.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, & ! 71-72 + & 2.0_wp, 0.0_wp, 3.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 4.0_wp, 0.0_wp, & ! 73-74 + & 2.0_wp, 0.0_wp, 5.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 6.0_wp, 0.0_wp, & ! 75-76 + & 2.0_wp, 0.0_wp, 7.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 8.0_wp, 0.0_wp, & ! 77-78 + & 2.0_wp, 0.0_wp, 9.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, & ! 79-80 + & 2.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, & ! 81-82 + & 2.0_wp, 3.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 4.0_wp, 0.0_wp, 0.0_wp, & ! 83-84 + & 2.0_wp, 5.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 6.0_wp, 0.0_wp, 0.0_wp, & ! 85-86 + & 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, & ! 87-88 + & 2.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 2.0_wp, & ! 89-90 + & 2.0_wp, 0.0_wp, 0.0_wp, 3.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 4.0_wp, & ! 91-92 + & 2.0_wp, 0.0_wp, 0.0_wp, 5.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 6.0_wp, & ! 93-94 + & 2.0_wp, 0.0_wp, 0.0_wp, 7.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 8.0_wp, & ! 95-96 + & 2.0_wp, 0.0_wp, 0.0_wp, 9.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 10.0_wp,& ! 97-98 + & 2.0_wp, 0.0_wp, 0.0_wp, 11.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 12.0_wp,& ! 99-100 + & 2.0_wp, 0.0_wp, 0.0_wp, 13.0_wp, 2.0_wp, 0.0_wp, 0.0_wp, 14.0_wp,& ! 100-102 + & 2.0_wp, 0.0_wp, 0.0_wp, 15.0_wp], shape(reference_occ)) ! 103 + + + !> Exponent of the Slater function real(wp), parameter :: slater_exponent(max_shell, max_elem) = reshape([& - & 1.23363166_wp, 0.00000000_wp, 0.00000000_wp, 2.27004605_wp, 0.00000000_wp, 0.00000000_wp, & - & 0.86185456_wp, 1.42017184_wp, 0.00000000_wp, 1.76817995_wp, 1.44095844_wp, 0.00000000_wp, & - & 2.06339837_wp, 1.52051807_wp, 0.00000000_wp, 2.56058582_wp, 1.86484737_wp, 0.00000000_wp, & - & 2.71233631_wp, 2.19848968_wp, 0.00000000_wp, 3.21585650_wp, 2.41309737_wp, 0.00000000_wp, & - & 3.82146807_wp, 2.63063636_wp, 0.00000000_wp, 4.62721228_wp, 2.53599954_wp, 0.00000000_wp, & - & 0.93221172_wp, 1.55333839_wp, 0.00000000_wp, 1.77220557_wp, 1.59942632_wp, 2.98596647_wp, & - & 2.26040231_wp, 1.78718151_wp, 2.00990188_wp, 1.85259089_wp, 1.81733349_wp, 1.65269988_wp, & - & 2.65701241_wp, 2.03189759_wp, 2.03883661_wp, 2.60609998_wp, 2.16530440_wp, 2.41888232_wp, & - & 2.78818934_wp, 2.24732894_wp, 1.99081182_wp, 2.55424399_wp, 2.20946190_wp, 1.93619550_wp, & - & 1.73713827_wp, 1.33788617_wp, 0.00000000_wp, 2.47982574_wp, 1.07250770_wp, 2.11920764_wp, & - & 2.22449249_wp, 1.55418319_wp, 2.00953578_wp, 2.58879616_wp, 0.99441077_wp, 1.88561781_wp, & - & 3.04370654_wp, 4.03007600_wp, 1.66329169_wp, 2.25012727_wp, 2.70681556_wp, 1.67501904_wp, & - & 2.20605319_wp, 2.82019792_wp, 1.86102254_wp, 1.57297015_wp, 1.98621494_wp, 2.83790684_wp, & - & 1.80826602_wp, 1.73675835_wp, 2.79767448_wp, 2.00758945_wp, 2.25075692_wp, 2.98291663_wp, & - & 2.18159986_wp, 2.38459096_wp, 3.09502522_wp, 2.26376756_wp, 2.20362977_wp, 0.00000000_wp, & - & 2.63822153_wp, 2.06752328_wp, 2.11361643_wp, 2.52891955_wp, 2.19441794_wp, 1.77661998_wp, & - & 3.55667605_wp, 2.42075463_wp, 1.46579772_wp, 2.89652631_wp, 2.45421858_wp, 2.27883625_wp, & - & 3.28921099_wp, 2.56526915_wp, 1.64501640_wp, 5.20988189_wp, 2.84336725_wp, 2.75838814_wp, & - & 1.26972917_wp, 1.88730596_wp, 0.00000000_wp, 1.86880714_wp, 1.78546342_wp, 2.16012236_wp, & - & 0.92001877_wp, 1.45732462_wp, 2.22901395_wp, 6.50647305_wp, 1.43202338_wp, 2.11971490_wp, & - & 2.10973371_wp, 2.79944781_wp, 2.01897369_wp, 2.58413333_wp, 3.02795359_wp, 2.08733665_wp, & - & 2.62141555_wp, 3.13487625_wp, 2.13259872_wp, 2.73984499_wp, 2.18167834_wp, 2.54609647_wp, & - & 1.84057176_wp, 2.97482636_wp, 3.10693700_wp, 1.75622839_wp, 3.39424756_wp, 3.20265306_wp, & - & 3.05018811_wp, 2.34951987_wp, 3.35332952_wp, 2.41999128_wp, 2.28892954_wp, 0.00000000_wp, & - & 2.87813961_wp, 2.44659724_wp, 2.75773502_wp, 3.03823214_wp, 2.32082155_wp, 1.77513328_wp, & - & 2.68750711_wp, 2.38565373_wp, 2.12596190_wp, 2.81071790_wp, 2.45274786_wp, 2.01871821_wp, & - & 2.90686956_wp, 2.49377102_wp, 1.90073732_wp, 4.17531340_wp, 2.86937955_wp, 2.96894812_wp, & - & 1.24299361_wp, 1.99142040_wp, 0.00000000_wp, 1.31400366_wp, 1.16438481_wp, 2.12759606_wp, & - & 2.81737350_wp, 1.69863323_wp, 2.27369715_wp, 2.84503901_wp, 1.46018192_wp, 2.53498936_wp, & - & 2.81697107_wp, 1.47545307_wp, 2.54350275_wp, 2.78890313_wp, 1.49072422_wp, 2.55201615_wp, & - & 2.76083520_wp, 1.50599537_wp, 2.56052955_wp, 2.73276726_wp, 1.52126652_wp, 2.56904294_wp, & - & 2.70469932_wp, 1.53653767_wp, 2.57755634_wp, 2.67663138_wp, 1.55180881_wp, 2.58606974_wp, & - & 2.64856345_wp, 1.56707996_wp, 2.59458313_wp, 2.62049551_wp, 1.58235111_wp, 2.60309653_wp, & - & 2.59242757_wp, 1.59762226_wp, 2.61160992_wp, 2.56435964_wp, 1.61289341_wp, 2.62012332_wp, & - & 2.53629170_wp, 1.62816456_wp, 2.62863672_wp, 2.50822376_wp, 1.64343571_wp, 2.63715011_wp, & - & 2.48015583_wp, 1.65870685_wp, 2.64566351_wp, 3.19537752_wp, 2.24853837_wp, 2.41492177_wp, & - & 3.14122020_wp, 2.48723489_wp, 2.21933576_wp, 3.17661283_wp, 3.39538568_wp, 2.37502789_wp, & - & 3.14538352_wp, 2.58361113_wp, 2.47139347_wp, 1.81565647_wp, 2.48106221_wp, 3.18585355_wp, & - & 2.11798490_wp, 2.85857032_wp, 3.47048400_wp, 2.71241232_wp, 3.37886078_wp, 3.64124964_wp, & - & 2.80572458_wp, 2.82570220_wp, 3.72064445_wp, 2.61951362_wp, 2.69607886_wp, 0.00000000_wp, & - & 3.05383193_wp, 2.61683803_wp, 3.32179612_wp, 3.02135073_wp, 2.59250246_wp, 4.24674489_wp, & - & 3.16405210_wp, 2.63238785_wp, 3.04625573_wp, 2.96133467_wp, 2.71388453_wp, 2.31022562_wp, & - & 2.98240599_wp, 2.95960758_wp, 2.43778345_wp, 3.07936232_wp, 2.68589775_wp, 2.10311395_wp],& + & 1.3492227515_wp, 0.0000000000_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 1 + & 2.0297549295_wp, 0.0000000000_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 2 + & 0.8115728674_wp, 1.3372980196_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 3 + & 1.8949180068_wp, 1.2453945983_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 4 + & 2.0235514893_wp, 1.3702489949_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 5 + & 2.0961707647_wp, 1.6690838605_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 6 + & 2.1129464376_wp, 1.7595385612_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 7 + & 2.9238454730_wp, 2.2373745606_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 8 + & 3.7816736284_wp, 2.3808382710_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 9 + & 3.8004570955_wp, 2.3927927290_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 10 + & 0.9780390712_wp, 1.6375686108_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 11 + & 2.0099680914_wp, 1.2343285705_wp, 2.3237411667_wp, 0.0000000000_wp, & ! 12 + & 2.1499724324_wp, 1.4874120230_wp, 2.1014413083_wp, 0.0000000000_wp, & ! 13 + & 2.2270276950_wp, 1.6759234646_wp, 1.8941501341_wp, 0.0000000000_wp, & ! 14 + & 2.5887065804_wp, 1.8007760190_wp, 1.5999563462_wp, 0.0000000000_wp, & ! 15 + & 2.7841325974_wp, 2.0109613546_wp, 1.6776972722_wp, 0.0000000000_wp, & ! 16 + & 3.2842923106_wp, 2.2740114681_wp, 1.9229605825_wp, 0.0000000000_wp, & ! 17 + & 3.0247541040_wp, 2.2384188553_wp, 1.6362995153_wp, 0.0000000000_wp, & ! 18 + & 1.0507900049_wp, 1.8141529710_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 19 + & 2.1811190138_wp, 1.3291817098_wp, 1.7528151180_wp, 0.0000000000_wp, & ! 20 + & 2.6500582337_wp, 1.6429381709_wp, 1.5972010751_wp, 0.0000000000_wp, & ! 21 + & 3.1210114487_wp, 2.2063750441_wp, 1.3450169469_wp, 0.0000000000_wp, & ! 22 + & 3.2304114238_wp, 2.8000000000_wp, 1.4355728481_wp, 0.0000000000_wp, & ! 23 + & 3.6833275964_wp, 2.5540241877_wp, 1.8100452071_wp, 0.0000000000_wp, & ! 24 + & 3.6624423504_wp, 2.1454756862_wp, 1.8084327802_wp, 0.0000000000_wp, & ! 25 + & 3.1428066843_wp, 2.4041020922_wp, 2.2713351955_wp, 0.0000000000_wp, & ! 26 + & 3.2109308678_wp, 1.7693545224_wp, 2.3986127161_wp, 0.0000000000_wp, & ! 27 + & 1.6800234525_wp, 1.8230059108_wp, 2.7136752943_wp, 0.0000000000_wp, & ! 28 + & 1.6921808257_wp, 1.9648586152_wp, 2.9743328935_wp, 0.0000000000_wp, & ! 29 + & 2.3096414432_wp, 1.8840219557_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 30 + & 2.5323515298_wp, 1.8712554407_wp, 2.2662521765_wp, 0.0000000000_wp, & ! 31 + & 2.6864342085_wp, 1.9644943210_wp, 1.8667657880_wp, 0.0000000000_wp, & ! 32 + & 2.9416076911_wp, 2.1001597782_wp, 1.6803727708_wp, 0.0000000000_wp, & ! 33 + & 2.9092984937_wp, 2.2701675106_wp, 1.7489108979_wp, 0.0000000000_wp, & ! 34 + & 3.6516375423_wp, 2.4699047002_wp, 1.4832134005_wp, 0.0000000000_wp, & ! 35 + & 4.6868325712_wp, 2.4380374306_wp, 1.8160827467_wp, 0.0000000000_wp, & ! 36 + & 1.1122591420_wp, 1.9530359548_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 37 + & 2.1700962328_wp, 1.6568420289_wp, 1.8354587881_wp, 0.0000000000_wp, & ! 38 + & 2.9065274114_wp, 1.7441125751_wp, 1.8765657176_wp, 0.0000000000_wp, & ! 39 + & 3.1483719836_wp, 2.5226675333_wp, 1.7412576712_wp, 0.0000000000_wp, & ! 40 + & 3.1120762338_wp, 3.3393108460_wp, 1.8515019279_wp, 0.0000000000_wp, & ! 41 + & 3.5757122514_wp, 2.8945430976_wp, 1.9286110184_wp, 0.0000000000_wp, & ! 42 + & 3.8039082297_wp, 2.7977943332_wp, 1.9108424098_wp, 0.0000000000_wp, & ! 43 + & 3.5911983522_wp, 2.5001885307_wp, 2.3881168152_wp, 0.0000000000_wp, & ! 44 + & 3.4341340755_wp, 1.9792447072_wp, 2.6337554251_wp, 0.0000000000_wp, & ! 45 + & 2.5673781587_wp, 2.5197108936_wp, 2.8058619890_wp, 0.0000000000_wp, & ! 46 + & 1.9730499701_wp, 2.4221932255_wp, 3.2722047449_wp, 0.0000000000_wp, & ! 47 + & 2.5310216009_wp, 2.0618879177_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 48 + & 2.7137627220_wp, 2.0589020500_wp, 2.4405484053_wp, 0.0000000000_wp, & ! 49 + & 2.7374562176_wp, 2.1456907046_wp, 1.9915924011_wp, 0.0000000000_wp, & ! 50 + & 3.2052138093_wp, 2.1745234903_wp, 1.6282018949_wp, 0.0000000000_wp, & ! 51 + & 2.9148428747_wp, 2.3788003259_wp, 1.9341312980_wp, 0.0000000000_wp, & ! 52 + & 3.2788193429_wp, 2.5028810955_wp, 1.6483182456_wp, 0.0000000000_wp, & ! 53 + & 3.4959615948_wp, 2.8681992514_wp, 2.1125878098_wp, 0.0000000000_wp, & ! 54 + & 1.1985088327_wp, 2.2469215362_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 55 + & 1.3353046103_wp, 1.0823412644_wp, 2.2476720524_wp, 0.0000000000_wp, & ! 56 + & 3.4792464313_wp, 2.0725957547_wp, 1.9509190518_wp, 0.0000000000_wp, & ! 57 + & 2.8413056910_wp, 2.0155958455_wp, 2.1791218519_wp, 0.0000000000_wp, & ! 58 + & 2.9410785177_wp, 1.9663079616_wp, 2.2143521638_wp, 0.0000000000_wp, & ! 59 + & 3.0240255453_wp, 1.9314493093_wp, 2.2439291805_wp, 0.0000000000_wp, & ! 60 + & 3.0901467738_wp, 1.9110198885_wp, 2.2678529019_wp, 0.0000000000_wp, & ! 61 + & 3.1394422033_wp, 1.9050196993_wp, 2.2861233280_wp, 0.0000000000_wp, & ! 62 + & 3.1719118336_wp, 1.9134487416_wp, 2.2987404589_wp, 0.0000000000_wp, & ! 63 + & 3.1875556649_wp, 1.9363070154_wp, 2.3057042945_wp, 0.0000000000_wp, & ! 64 + & 3.1863736971_wp, 1.9735945208_wp, 2.3070148348_wp, 0.0000000000_wp, & ! 65 + & 3.1683659302_wp, 2.0253112576_wp, 2.3026720799_wp, 0.0000000000_wp, & ! 66 + & 3.1335323642_wp, 2.0914572261_wp, 2.2926760297_wp, 0.0000000000_wp, & ! 67 + & 3.0818729991_wp, 2.1720324260_wp, 2.2770266843_wp, 0.0000000000_wp, & ! 68 + & 3.0133878350_wp, 2.2670368575_wp, 2.2557240435_wp, 0.0000000000_wp, & ! 69 + & 2.9280768717_wp, 2.3764705205_wp, 2.2287681076_wp, 0.0000000000_wp, & ! 70 + & 2.8259401094_wp, 2.5003334151_wp, 2.1961588763_wp, 0.0000000000_wp, & ! 71 + & 3.5245573534_wp, 2.4297871957_wp, 2.1591019214_wp, 0.0000000000_wp, & ! 72 + & 3.6204081892_wp, 3.4886162192_wp, 2.0348841671_wp, 0.0000000000_wp, & ! 73 + & 3.1874731453_wp, 3.5832948648_wp, 2.2114325234_wp, 0.0000000000_wp, & ! 74 + & 2.4889827666_wp, 3.2496786940_wp, 2.6078922006_wp, 0.0000000000_wp, & ! 75 + & 1.8752981823_wp, 2.5236235190_wp, 3.2170345714_wp, 0.0000000000_wp, & ! 76 + & 3.3518557037_wp, 2.1795375597_wp, 3.0704345355_wp, 0.0000000000_wp, & ! 77 + & 2.9755283461_wp, 2.4631605229_wp, 3.3072343576_wp, 0.0000000000_wp, & ! 78 + & 2.3254804374_wp, 2.8297362945_wp, 3.7921037119_wp, 0.0000000000_wp, & ! 79 + & 2.6611941708_wp, 2.3006727961_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 80 + & 2.6904584735_wp, 2.5189856427_wp, 2.5271623356_wp, 0.0000000000_wp, & ! 81 + & 3.1696908120_wp, 2.5317542591_wp, 2.5840902298_wp, 0.0000000000_wp, & ! 82 + & 3.8892708643_wp, 2.4529963935_wp, 1.9896835213_wp, 0.0000000000_wp, & ! 83 + & 3.2526076311_wp, 2.5790181159_wp, 2.3230448536_wp, 0.0000000000_wp, & ! 84 + & 3.9949484574_wp, 2.8552456418_wp, 1.9701615730_wp, 0.0000000000_wp, & ! 85 + & 3.6264048754_wp, 2.7395056301_wp, 2.1603932350_wp, 0.0000000000_wp, & ! 86 + & 1.8191322012_wp, 3.2306440829_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 87 + & 2.5148686140_wp, 2.4608040579_wp, 2.1239900632_wp, 0.0000000000_wp, & ! 88 + & 3.7600847232_wp, 3.4422103009_wp, 1.9765721411_wp, 2.0126790384_wp, & ! 89 + & 3.4457768232_wp, 2.8108963773_wp, 2.0591592480_wp, 2.0505286357_wp, & ! 90 + & 3.1504721425_wp, 2.2562397801_wp, 2.1333241969_wp, 2.0912170981_wp, & ! 91 + & 2.8741706811_wp, 1.7782405092_wp, 2.1990669879_wp, 2.1347444257_wp, & ! 92 + & 2.6168724391_wp, 1.3768985647_wp, 2.2563876209_wp, 2.1811106185_wp, & ! 93 + & 2.3785774165_wp, 1.0522139464_wp, 2.3052860960_wp, 2.2303156765_wp, & ! 94 + & 2.1592856131_wp, 0.8041866545_wp, 2.3457624132_wp, 2.2823595997_wp, & ! 95 + & 1.9589970291_wp, 0.6328166889_wp, 2.3778165724_wp, 2.3372423880_wp, & ! 96 + & 1.7777116644_wp, 0.5381040496_wp, 2.4014485737_wp, 2.3949640415_wp, & ! 97 + & 1.6154295191_wp, 0.5200487367_wp, 2.4166584170_wp, 2.4555245602_wp, & ! 98 + & 1.4721505931_wp, 0.5786507501_wp, 2.4234461024_wp, 2.5189239441_wp, & ! 99 + & 1.3478748864_wp, 0.7139100898_wp, 2.4218116298_wp, 2.5851621932_wp, & ! 100 + & 1.2426023991_wp, 0.9258267558_wp, 2.4117549993_wp, 2.6542393074_wp, & ! 101 + & 1.1563331311_wp, 1.2144007482_wp, 2.3932762109_wp, 2.7261552868_wp, & ! 102 + & 1.0890670824_wp, 1.5796320669_wp, 2.3663752645_wp, 2.8009101314_wp],& ! 103 & shape(slater_exponent)) - !> Atomic shell energy level # MM/TF, Jan 10, 2024 + !> Atomic shell energy level real(wp), parameter :: p_ceh_selfenergy(max_shell, max_elem) = reshape([& - & -0.50000000_wp, 0.00000000_wp, 0.00000000_wp, -0.58604129_wp, 0.00000000_wp, 0.00000000_wp, & - & -0.46026810_wp, -0.39400676_wp, 0.00000000_wp, -0.50992019_wp, -0.41134972_wp, 0.00000000_wp, & - & -0.52841876_wp, -0.43863719_wp, 0.00000000_wp, -0.58859623_wp, -0.44213431_wp, 0.00000000_wp, & - & -0.53979133_wp, -0.47418997_wp, 0.00000000_wp, -0.51594238_wp, -0.49018049_wp, 0.00000000_wp, & - & -0.53034554_wp, -0.52621123_wp, 0.00000000_wp, -0.64405032_wp, -0.58555567_wp, 0.00000000_wp, & - & -0.46343534_wp, -0.36669501_wp, 0.00000000_wp, -0.50909260_wp, -0.40245930_wp, -0.38169585_wp, & - & -0.55475700_wp, -0.44136832_wp, -0.10799165_wp, -0.53762836_wp, -0.45800561_wp, -0.24603434_wp, & - & -0.53956312_wp, -0.47974067_wp, -0.24066447_wp, -0.55307633_wp, -0.50227786_wp, -0.29166202_wp, & - & -0.60654876_wp, -0.52119815_wp, -0.26180296_wp, -0.73057994_wp, -0.56312353_wp, -0.29028261_wp, & - & -0.46058178_wp, -0.27726259_wp, 0.00000000_wp, -0.50353553_wp, -0.24169053_wp, -0.40709198_wp, & - & -0.48547364_wp, -0.27508863_wp, -0.43219791_wp, -0.45874836_wp, -0.29855397_wp, -0.45795781_wp, & - & -0.38652611_wp, -0.03153419_wp, -0.47247328_wp, -0.48258759_wp, -0.03290445_wp, -0.46968856_wp, & - & -0.44980636_wp, -0.41770473_wp, -0.47943553_wp, -0.47368110_wp, -0.31441159_wp, -0.49396321_wp, & - & -0.45795833_wp, -0.29519708_wp, -0.51000414_wp, -0.53908109_wp, -0.33087837_wp, -0.49798795_wp, & - & -0.49777912_wp, -0.38056469_wp, -0.53147635_wp, -0.52751635_wp, -0.40040729_wp, 0.00000000_wp, & - & -0.55777561_wp, -0.43659809_wp, -0.11464977_wp, -0.54398501_wp, -0.45713611_wp, -0.21861932_wp, & - & -0.51826411_wp, -0.47988066_wp, -0.00069757_wp, -0.51041434_wp, -0.50383746_wp, -0.35726678_wp, & - & -0.55290435_wp, -0.51866152_wp, -0.21491794_wp, -1.44928918_wp, -0.55101134_wp, -0.39004202_wp, & - & -0.44446788_wp, -0.39498777_wp, 0.00000000_wp, -0.46475931_wp, -0.44931829_wp, -0.38429899_wp, & - & -0.51172040_wp, -0.29559993_wp, -0.43226517_wp, -0.47606761_wp, -0.29116061_wp, -0.45368955_wp, & - & -0.45090698_wp, -0.09850215_wp, -0.46406591_wp, -0.46155614_wp, -0.40517287_wp, -0.46906325_wp, & - & -0.49908468_wp, -0.05135390_wp, -0.48152098_wp, -0.45880003_wp, -0.29166892_wp, -0.49749628_wp, & - & -0.47289476_wp, -0.40204673_wp, -0.49912575_wp, -0.42563528_wp, -0.37515735_wp, -0.55281195_wp, & - & -0.48871171_wp, -0.33506060_wp, -0.53536495_wp, -0.53517942_wp, -0.38368710_wp, 0.00000000_wp, & - & -0.52851597_wp, -0.44064408_wp, 0.02097463_wp, -0.54254396_wp, -0.45516014_wp, -0.02269071_wp, & - & -0.50881842_wp, -0.48237482_wp, -0.32916461_wp, -0.51340616_wp, -0.50559031_wp, -0.32949183_wp, & - & -0.65177050_wp, -0.51904347_wp, -0.29655870_wp, -0.69656492_wp, -0.54157320_wp, -0.38942955_wp, & - & -0.44470586_wp, -0.40619018_wp, 0.00000000_wp, -0.48872721_wp, -0.40983468_wp, -0.38694394_wp, & - & -0.36050617_wp, -0.34903299_wp, -0.45077902_wp, -0.36089440_wp, -0.36342929_wp, -0.45587299_wp, & - & -0.35301120_wp, -0.36911131_wp, -0.45504355_wp, -0.34512801_wp, -0.37479333_wp, -0.45421411_wp, & - & -0.33724482_wp, -0.38047535_wp, -0.45338466_wp, -0.32936163_wp, -0.38615737_wp, -0.45255522_wp, & - & -0.32147844_wp, -0.39183939_wp, -0.45172578_wp, -0.31359524_wp, -0.39752141_wp, -0.45089633_wp, & - & -0.30571205_wp, -0.40320343_wp, -0.45006689_wp, -0.29782886_wp, -0.40888545_wp, -0.44923745_wp, & - & -0.28994567_wp, -0.41456748_wp, -0.44840800_wp, -0.28206247_wp, -0.42024950_wp, -0.44757856_wp, & - & -0.27417928_wp, -0.42593152_wp, -0.44674912_wp, -0.26629609_wp, -0.43161354_wp, -0.44591967_wp, & - & -0.25841290_wp, -0.43729556_wp, -0.44509023_wp, -0.49174803_wp, -0.29959854_wp, -0.45177937_wp, & - & -0.50854411_wp, -0.18518704_wp, -0.45283424_wp, -0.48059967_wp, -0.22456592_wp, -0.47406990_wp, & - & -0.53510986_wp, -0.34754468_wp, -0.47643022_wp, -0.46243520_wp, -0.33887406_wp, -0.50360536_wp, & - & -0.46214937_wp, -0.39731207_wp, -0.50615284_wp, -0.47480772_wp, -0.36971594_wp, -0.52380693_wp, & - & -0.50534466_wp, -0.35273543_wp, -0.53487808_wp, -0.53314521_wp, -0.39316569_wp, 0.00000000_wp, & - & -0.54584768_wp, -0.43400543_wp, 0.01641365_wp, -0.54660396_wp, -0.45596115_wp, -0.38285028_wp, & - & -0.46338153_wp, -0.48964439_wp, -0.40056370_wp, -0.51631740_wp, -0.50052770_wp, -0.32225277_wp, & - & -0.68851644_wp, -0.52305417_wp, -0.31792434_wp, -0.62202646_wp, -0.54262441_wp, -0.31884282_wp],& + & -0.5000000000_wp, 0.0000000000_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 1 + & -0.6105701118_wp, 0.0000000000_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 2 + & -0.3980717125_wp, -0.1712410421_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 3 + & -0.5493798195_wp, -0.2313407389_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 4 + & -0.5986214615_wp, -0.3739274044_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 5 + & -0.6211977182_wp, -0.3722531247_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 6 + & -0.5914793762_wp, -0.4283089200_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 7 + & -0.5879099448_wp, -0.4682745513_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 8 + & -0.6848208290_wp, -0.5440900872_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 9 + & -0.8507792601_wp, -0.6419314780_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 10 + & -0.4082881538_wp, -0.1764848179_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 11 + & -0.5357768614_wp, -0.1530659439_wp, -0.0782114458_wp, 0.0000000000_wp, & ! 12 + & -0.5993559020_wp, -0.3643716697_wp, -0.0960944289_wp, 0.0000000000_wp, & ! 13 + & -0.6282175504_wp, -0.4210134270_wp, -0.1359234692_wp, 0.0000000000_wp, & ! 14 + & -0.7859765547_wp, -0.4506042491_wp, -0.0224801543_wp, 0.0000000000_wp, & ! 15 + & -0.6424030955_wp, -0.4974377817_wp, -0.0478440353_wp, 0.0000000000_wp, & ! 16 + & -0.7519476112_wp, -0.5459064862_wp, 0.0085248988_wp, 0.0000000000_wp, & ! 17 + & -1.1346640054_wp, -0.6094886492_wp, -0.1531871109_wp, 0.0000000000_wp, & ! 18 + & -0.3784622555_wp, -0.1809363315_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 19 + & -0.4976772120_wp, -0.1100899630_wp, -0.1723178857_wp, 0.0000000000_wp, & ! 20 + & -0.4698199591_wp, -0.1476330080_wp, -0.3744164929_wp, 0.0000000000_wp, & ! 21 + & -0.6032842175_wp, 0.0435384168_wp, -0.3071125792_wp, 0.0000000000_wp, & ! 22 + & -0.5416770905_wp, 0.0632161139_wp, -0.3675241615_wp, 0.0000000000_wp, & ! 23 + & -0.4028182579_wp, -0.1874033025_wp, -0.4141888852_wp, 0.0000000000_wp, & ! 24 + & -0.5027540878_wp, -0.2338729034_wp, -0.4139156380_wp, 0.0000000000_wp, & ! 25 + & -0.4443179593_wp, -0.1995113070_wp, -0.4390663883_wp, 0.0000000000_wp, & ! 26 + & -0.4466317436_wp, -0.0856088250_wp, -0.4915053205_wp, 0.0000000000_wp, & ! 27 + & -0.3710648050_wp, -0.0292837480_wp, -0.5510762431_wp, 0.0000000000_wp, & ! 28 + & -0.4431825724_wp, -0.1044875989_wp, -0.6144703794_wp, 0.0000000000_wp, & ! 29 + & -0.5526004308_wp, -0.2255431036_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 30 + & -0.6107600537_wp, -0.3687596736_wp, -0.1154596368_wp, 0.0000000000_wp, & ! 31 + & -0.6882149886_wp, -0.4013056377_wp, -0.1147737534_wp, 0.0000000000_wp, & ! 32 + & -0.7620445756_wp, -0.4286700977_wp, -0.0520823107_wp, 0.0000000000_wp, & ! 33 + & -0.6763541094_wp, -0.4976426001_wp, -0.1393615016_wp, 0.0000000000_wp, & ! 34 + & -0.8343227021_wp, -0.5427979460_wp, 0.0159985712_wp, 0.0000000000_wp, & ! 35 + & -0.6348672274_wp, -0.5923924152_wp, -0.2714352446_wp, 0.0000000000_wp, & ! 36 + & -0.3693790748_wp, -0.1892524914_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 37 + & -0.5052776667_wp, -0.1291876799_wp, -0.1726957789_wp, 0.0000000000_wp, & ! 38 + & -0.5036347592_wp, -0.0858402498_wp, -0.3722867061_wp, 0.0000000000_wp, & ! 39 + & -0.4242069681_wp, -0.2080486677_wp, -0.3960459576_wp, 0.0000000000_wp, & ! 40 + & -0.4187213574_wp, -0.1183400848_wp, -0.4011165625_wp, 0.0000000000_wp, & ! 41 + & -0.4027437853_wp, -0.1603440759_wp, -0.4147156229_wp, 0.0000000000_wp, & ! 42 + & -0.4842348588_wp, -0.2288337106_wp, -0.4431201813_wp, 0.0000000000_wp, & ! 43 + & -0.4233369874_wp, -0.1801095129_wp, -0.4288923629_wp, 0.0000000000_wp, & ! 44 + & -0.4150225384_wp, -0.1327083880_wp, -0.4933212999_wp, 0.0000000000_wp, & ! 45 + & -0.3223546220_wp, -0.1098673573_wp, -0.5168515731_wp, 0.0000000000_wp, & ! 46 + & -0.4431358984_wp, -0.1924311146_wp, -0.6349344975_wp, 0.0000000000_wp, & ! 47 + & -0.5938620850_wp, -0.1816448409_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 48 + & -0.6219725121_wp, -0.3821819350_wp, 0.0336167627_wp, 0.0000000000_wp, & ! 49 + & -0.6580476011_wp, -0.4053474511_wp, -0.1392316470_wp, 0.0000000000_wp, & ! 50 + & -0.7712752463_wp, -0.4370255437_wp, -0.0731349297_wp, 0.0000000000_wp, & ! 51 + & -0.6190627403_wp, -0.4923030968_wp, -0.1394817831_wp, 0.0000000000_wp, & ! 52 + & -1.0675221725_wp, -0.5202000960_wp, -0.0585257643_wp, 0.0000000000_wp, & ! 53 + & -0.7640495768_wp, -0.5687349737_wp, -0.2450415648_wp, 0.0000000000_wp, & ! 54 + & -0.3646022319_wp, -0.2567662304_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 55 + & -0.4958573980_wp, -0.0579313200_wp, -0.2754944964_wp, 0.0000000000_wp, & ! 56 + & -0.4806029798_wp, -0.0760916017_wp, -0.3716134681_wp, 0.0000000000_wp, & ! 57 + & -0.5980037903_wp, -0.1054158913_wp, -0.3605357884_wp, 0.0000000000_wp, & ! 58 + & -0.5872365756_wp, -0.0897207717_wp, -0.3617131051_wp, 0.0000000000_wp, & ! 59 + & -0.5772549666_wp, -0.0767114956_wp, -0.3621843355_wp, 0.0000000000_wp, & ! 60 + & -0.5680589634_wp, -0.0663880630_wp, -0.3619494797_wp, 0.0000000000_wp, & ! 61 + & -0.5596485658_wp, -0.0587504740_wp, -0.3610085375_wp, 0.0000000000_wp, & ! 62 + & -0.5520237740_wp, -0.0537987284_wp, -0.3593615091_wp, 0.0000000000_wp, & ! 63 + & -0.5451845879_wp, -0.0515328263_wp, -0.3570083944_wp, 0.0000000000_wp, & ! 64 + & -0.5391310075_wp, -0.0519527677_wp, -0.3539491934_wp, 0.0000000000_wp, & ! 65 + & -0.5338630328_wp, -0.0550585526_wp, -0.3501839061_wp, 0.0000000000_wp, & ! 66 + & -0.5293806639_wp, -0.0608501811_wp, -0.3457125326_wp, 0.0000000000_wp, & ! 67 + & -0.5256839006_wp, -0.0693276530_wp, -0.3405350728_wp, 0.0000000000_wp, & ! 68 + & -0.5227727431_wp, -0.0804909684_wp, -0.3346515267_wp, 0.0000000000_wp, & ! 69 + & -0.5206471913_wp, -0.0943401274_wp, -0.3280618943_wp, 0.0000000000_wp, & ! 70 + & -0.5193072452_wp, -0.1108751298_wp, -0.3207661756_wp, 0.0000000000_wp, & ! 71 + & -0.4623147732_wp, -0.0827972193_wp, -0.3951227578_wp, 0.0000000000_wp, & ! 72 + & -0.5676076872_wp, -0.1297231213_wp, -0.3841538494_wp, 0.0000000000_wp, & ! 73 + & -0.4440276965_wp, -0.1517198525_wp, -0.4111516483_wp, 0.0000000000_wp, & ! 74 + & -0.5204612030_wp, -0.1605302366_wp, -0.4043815933_wp, 0.0000000000_wp, & ! 75 + & -0.4428739353_wp, -0.1685230522_wp, -0.4513851187_wp, 0.0000000000_wp, & ! 76 + & -0.4437336187_wp, -0.1626165253_wp, -0.5109398647_wp, 0.0000000000_wp, & ! 77 + & -0.4451972897_wp, -0.1197326575_wp, -0.5017573255_wp, 0.0000000000_wp, & ! 78 + & -0.4662987636_wp, -0.1804766995_wp, -0.6309289193_wp, 0.0000000000_wp, & ! 79 + & -0.5906284737_wp, -0.1775507756_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 80 + & -0.6128157508_wp, -0.3611736039_wp, -0.0260021017_wp, 0.0000000000_wp, & ! 81 + & -0.7906349302_wp, -0.4008308461_wp, 0.0442013091_wp, 0.0000000000_wp, & ! 82 + & -0.6866755608_wp, -0.4357542354_wp, -0.1050226008_wp, 0.0000000000_wp, & ! 83 + & -0.6866322660_wp, -0.4817422956_wp, -0.1554260867_wp, 0.0000000000_wp, & ! 84 + & -1.3541073935_wp, -0.5105541129_wp, -0.0006561065_wp, 0.0000000000_wp, & ! 85 + & -1.0161301492_wp, -0.5914148774_wp, -0.2482937153_wp, 0.0000000000_wp, & ! 86 + & -0.4263498888_wp, -0.1759887493_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 87 + & -0.5235095933_wp, -0.2385352306_wp, -0.1981714405_wp, 0.0000000000_wp, & ! 88 + & -0.7181667125_wp, -0.2012905526_wp, -0.3070120533_wp, -0.3280755854_wp, & ! 89 + & -0.6532587639_wp, -0.2034245339_wp, -0.3137814395_wp, -0.3461010689_wp, & ! 90 + & -0.5963200744_wp, -0.2053171647_wp, -0.3188341432_wp, -0.3632237589_wp, & ! 91 + & -0.5473506438_wp, -0.2069684450_wp, -0.3221701645_wp, -0.3794436554_wp, & ! 92 + & -0.5063504723_wp, -0.2083783748_wp, -0.3237895033_wp, -0.3947607586_wp, & ! 93 + & -0.4733195599_wp, -0.2095469540_wp, -0.3236921596_wp, -0.4091750682_wp, & ! 94 + & -0.4482579064_wp, -0.2104741827_wp, -0.3218781335_wp, -0.4226865845_wp, & ! 95 + & -0.4311655120_wp, -0.2111600608_wp, -0.3183474249_wp, -0.4352953073_wp, & ! 96 + & -0.4220423766_wp, -0.2116045884_wp, -0.3131000339_wp, -0.4470012367_wp, & ! 97 + & -0.4208885003_wp, -0.2118077655_wp, -0.3061359604_wp, -0.4578043726_wp, & ! 98 + & -0.4277038829_wp, -0.2117695920_wp, -0.2974552044_wp, -0.4677047151_wp, & ! 99 + & -0.4424885246_wp, -0.2114900681_wp, -0.2870577660_wp, -0.4767022641_wp, & ! 100 + & -0.4652424254_wp, -0.2109691935_wp, -0.2749436451_wp, -0.4847970197_wp, & ! 101 + & -0.4959655851_wp, -0.2102069685_wp, -0.2611128418_wp, -0.4919889819_wp, & ! 102 + & -0.5346580039_wp, -0.2092033929_wp, -0.2455653560_wp, -0.4982781506_wp],& ! 103 & shape(p_ceh_selfenergy)) - !> Dependence of orbital shell energy level on standard CN (shell-resolved) # MM/TF, Jan 10, 2024 + !> Dependence of orbital shell energy level on standard CN (shell-resolved) real(wp), parameter :: p_ceh_kcn(max_shell, max_elem) = reshape([& - & -0.01527426_wp, 0.00000000_wp, 0.00000000_wp, -0.20385461_wp, 0.00000000_wp, 0.00000000_wp, & - & 0.09583759_wp, -0.00256132_wp, 0.00000000_wp, 0.02668717_wp, -0.00203134_wp, 0.00000000_wp, & - & -0.00875987_wp, 0.00007570_wp, 0.00000000_wp, 0.00119277_wp, -0.03101172_wp, 0.00000000_wp, & - & -0.05812104_wp, -0.06431562_wp, 0.00000000_wp, -0.11856024_wp, -0.13393834_wp, 0.00000000_wp, & - & -0.14878173_wp, -0.25665520_wp, 0.00000000_wp, 0.00354346_wp, -0.44671891_wp, 0.00000000_wp, & - & 0.16786019_wp, -0.00714131_wp, 0.00000000_wp, 0.03251420_wp, 0.00251715_wp, -0.00002291_wp, & - & 0.01284914_wp, 0.02035056_wp, -0.11029404_wp, -0.00004884_wp, -0.00607044_wp, -0.00003212_wp, & - & -0.01280653_wp, -0.01215365_wp, -0.00122760_wp, -0.02702474_wp, -0.03418553_wp, -0.00010699_wp, & - & 0.00774898_wp, -0.05210549_wp, -0.01231084_wp, 0.00132705_wp, -0.04786381_wp, -0.00409906_wp, & - & 0.23520004_wp, 0.00666259_wp, 0.00000000_wp, 0.10470061_wp, -0.00085511_wp, 0.01968353_wp, & - & -0.03827732_wp, -0.00178315_wp, 0.02855605_wp, 0.07243767_wp, 0.00379858_wp, -0.00037879_wp, & - & -0.01980662_wp, 0.00019761_wp, -0.00650293_wp, -0.02488553_wp, -0.06782008_wp, 0.00680456_wp, & - & -0.03817237_wp, -0.00159482_wp, -0.00058460_wp, 0.00210175_wp, -0.01023699_wp, -0.00519605_wp, & - & -0.01959075_wp, -0.03813321_wp, -0.00473744_wp, 0.11688124_wp, -0.02390089_wp, -0.05469750_wp, & - & 0.06409570_wp, -0.00155530_wp, -0.07087955_wp, 0.04868008_wp, -0.02220229_wp, 0.00000000_wp, & - & 0.00104565_wp, 0.02041438_wp, -0.08188253_wp, -0.00952628_wp, -0.00142839_wp, -0.00168100_wp, & - & -0.03622078_wp, -0.00980793_wp, -0.00511610_wp, -0.05755279_wp, -0.01548897_wp, 0.01027437_wp, & - & -0.01659613_wp, -0.03868778_wp, -0.01602226_wp, -0.08821382_wp, -0.06900005_wp, 0.03148410_wp, & - & 0.24851134_wp, 0.00623089_wp, 0.00000000_wp, 0.01808874_wp, 0.07816222_wp, -0.00667252_wp, & - & 0.11910767_wp, 0.00632764_wp, -0.00019878_wp, 0.04984076_wp, 0.00845567_wp, -0.00317772_wp, & - & -0.00850138_wp, -0.04110017_wp, -0.00213557_wp, -0.00715588_wp, 0.03161235_wp, -0.00126767_wp, & - & -0.08590704_wp, -0.08869080_wp, -0.00011589_wp, -0.04031618_wp, -0.01385855_wp, -0.00197567_wp, & - & 0.00247046_wp, 0.00241706_wp, -0.02597536_wp, 0.01301345_wp, -0.05880852_wp, 0.00031067_wp, & - & 0.04473053_wp, 0.00258837_wp, -0.07912143_wp, 0.04272801_wp, -0.02217983_wp, 0.00000000_wp, & - & -0.01457837_wp, 0.02514358_wp, -0.18037990_wp, 0.00009336_wp, -0.00250227_wp, -0.01646118_wp, & - & -0.02158872_wp, -0.00627793_wp, 0.01169490_wp, -0.02678120_wp, -0.00530212_wp, 0.01330062_wp, & - & 0.06140083_wp, -0.01269867_wp, -0.01545730_wp, -0.03171125_wp, -0.04598644_wp, 0.02107911_wp, & - & 0.44152764_wp, 0.05543318_wp, 0.00000000_wp, 0.03946037_wp, 0.01932146_wp, 0.00107582_wp, & - & 0.00066507_wp, 0.00164582_wp, 0.00982013_wp, -0.00087845_wp, -0.01429165_wp, 0.01269838_wp, & - & -0.00507490_wp, -0.01010324_wp, 0.01205695_wp, -0.00927134_wp, -0.00591483_wp, 0.01141552_wp, & - & -0.01346779_wp, -0.00172642_wp, 0.01077409_wp, -0.01766423_wp, 0.00246199_wp, 0.01013267_wp, & - & -0.02186068_wp, 0.00665040_wp, 0.00949124_wp, -0.02605712_wp, 0.01083881_wp, 0.00884981_wp, & - & -0.03025357_wp, 0.01502722_wp, 0.00820838_wp, -0.03445001_wp, 0.01921563_wp, 0.00756695_wp, & - & -0.03864646_wp, 0.02340404_wp, 0.00692552_wp, -0.04284290_wp, 0.02759245_wp, 0.00628410_wp, & - & -0.04703935_wp, 0.03178086_wp, 0.00564267_wp, -0.05123579_wp, 0.03596927_wp, 0.00500124_wp, & - & -0.05543224_wp, 0.04015768_wp, 0.00435981_wp, -0.02263884_wp, -0.00002712_wp, 0.02593234_wp, & - & -0.00733086_wp, -0.02923262_wp, 0.00391616_wp, -0.00787506_wp, -0.00170171_wp, -0.00108316_wp, & - & 0.01331667_wp, -0.02068325_wp, -0.00399715_wp, -0.01452239_wp, -0.01468235_wp, -0.00769444_wp, & - & -0.03277240_wp, 0.00149689_wp, -0.01349074_wp, 0.00281174_wp, -0.01604023_wp, -0.03465423_wp, & - & 0.02800138_wp, -0.00189445_wp, -0.05118473_wp, 0.00930861_wp, -0.00139825_wp, 0.00000000_wp, & - & 0.01894797_wp, 0.00265353_wp, -0.12534156_wp, -0.02251734_wp, 0.00196977_wp, -0.01613439_wp, & - & -0.06117570_wp, 0.00051876_wp, 0.02375994_wp, -0.04504086_wp, -0.00431815_wp, 0.00307322_wp, & - & 0.07498508_wp, -0.00247056_wp, -0.01948869_wp, -0.01832060_wp, -0.00945349_wp, 0.00016993_wp],& + & -0.0287030802_wp, 0.0000000000_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 1 + & -0.7428586490_wp, 0.0000000000_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 2 + & 0.1470744624_wp, -0.0310672140_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 3 + & 0.0087398075_wp, -0.0111848697_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 4 + & -0.0078637881_wp, -0.0096266909_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 5 + & -0.0157862882_wp, -0.0807336431_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 6 + & -0.1395435014_wp, -0.1811072143_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 7 + & -0.4455963150_wp, -0.3472472055_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 8 + & -0.1311669918_wp, -0.3533789894_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 9 + & -0.1910189749_wp, -0.5287019681_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 10 + & 0.1672462439_wp, -0.0378718118_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 11 + & 0.0337257603_wp, 0.0163507574_wp, -0.0376385054_wp, 0.0000000000_wp, & ! 12 + & 0.0120262702_wp, 0.0141483265_wp, -0.0371011858_wp, 0.0000000000_wp, & ! 13 + & -0.0014838071_wp, -0.0070970502_wp, -0.0101045581_wp, 0.0000000000_wp, & ! 14 + & 0.0164531822_wp, -0.0285720390_wp, -0.0187198058_wp, 0.0000000000_wp, & ! 15 + & -0.0524983990_wp, -0.0719038371_wp, -0.0104596777_wp, 0.0000000000_wp, & ! 16 + & 0.0034199504_wp, -0.2001699623_wp, -0.0494733665_wp, 0.0000000000_wp, & ! 17 + & -0.7170813593_wp, -0.2135862574_wp, 0.0382448609_wp, 0.0000000000_wp, & ! 18 + & 0.1443871554_wp, -0.0214758300_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 19 + & 0.0226017610_wp, 0.0132354502_wp, 0.0177998281_wp, 0.0000000000_wp, & ! 20 + & 0.0361668478_wp, -0.0220258222_wp, 0.0326482498_wp, 0.0000000000_wp, & ! 21 + & -0.0120495413_wp, -0.0289237879_wp, 0.0182515548_wp, 0.0000000000_wp, & ! 22 + & -0.0210242738_wp, 0.0377821442_wp, -0.0131326524_wp, 0.0000000000_wp, & ! 23 + & 0.0290821935_wp, 0.0052524662_wp, -0.0343666975_wp, 0.0000000000_wp, & ! 24 + & 0.0566198540_wp, -0.0149216373_wp, -0.0558722457_wp, 0.0000000000_wp, & ! 25 + & 0.0436537975_wp, -0.0191743333_wp, -0.0843585820_wp, 0.0000000000_wp, & ! 26 + & 0.0087300373_wp, -0.0556290752_wp, -0.0459200974_wp, 0.0000000000_wp, & ! 27 + & 0.0264807806_wp, -0.0360595125_wp, -0.1029686420_wp, 0.0000000000_wp, & ! 28 + & 0.0281356716_wp, -0.0042000643_wp, -0.1357665574_wp, 0.0000000000_wp, & ! 29 + & 0.0036868729_wp, 0.0156292714_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 30 + & -0.0013747720_wp, 0.0165273203_wp, -0.0274063500_wp, 0.0000000000_wp, & ! 31 + & -0.0031318347_wp, -0.0021775381_wp, 0.0004220989_wp, 0.0000000000_wp, & ! 32 + & 0.0195660321_wp, -0.0383787165_wp, -0.0079495985_wp, 0.0000000000_wp, & ! 33 + & -0.0592374915_wp, -0.0589382100_wp, 0.0097875292_wp, 0.0000000000_wp, & ! 34 + & 0.0204839123_wp, -0.1289853201_wp, -0.0457438550_wp, 0.0000000000_wp, & ! 35 + & -0.0434385124_wp, -0.1368181660_wp, 0.0349141290_wp, 0.0000000000_wp, & ! 36 + & 0.2076215151_wp, -0.0183268941_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 37 + & 0.0260614775_wp, 0.0166416700_wp, 0.0155177225_wp, 0.0000000000_wp, & ! 38 + & 0.0768902098_wp, -0.0277621605_wp, 0.0265531040_wp, 0.0000000000_wp, & ! 39 + & 0.0366091610_wp, -0.0033394840_wp, 0.0000310477_wp, 0.0000000000_wp, & ! 40 + & -0.0115045674_wp, 0.0499341536_wp, -0.0158565748_wp, 0.0000000000_wp, & ! 41 + & 0.0155487434_wp, 0.0074705341_wp, -0.0385941409_wp, 0.0000000000_wp, & ! 42 + & 0.0690066746_wp, -0.0162048876_wp, -0.0668611478_wp, 0.0000000000_wp, & ! 43 + & 0.0239092664_wp, -0.0172210982_wp, -0.0791379467_wp, 0.0000000000_wp, & ! 44 + & 0.0498197785_wp, -0.0280157703_wp, -0.0823250401_wp, 0.0000000000_wp, & ! 45 + & -0.0161251218_wp, -0.0030432486_wp, -0.1701069549_wp, 0.0000000000_wp, & ! 46 + & 0.0250790564_wp, 0.0443824182_wp, -0.2101706179_wp, 0.0000000000_wp, & ! 47 + & 0.0376387616_wp, -0.0226473318_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 48 + & 0.0040538946_wp, 0.0238424667_wp, -0.0673514981_wp, 0.0000000000_wp, & ! 49 + & -0.0052818978_wp, 0.0000014419_wp, 0.0044455966_wp, 0.0000000000_wp, & ! 50 + & 0.0336085302_wp, -0.0245616519_wp, 0.0030791331_wp, 0.0000000000_wp, & ! 51 + & -0.0881786884_wp, -0.0526656006_wp, 0.0127696417_wp, 0.0000000000_wp, & ! 52 + & 0.0627632061_wp, -0.0950004224_wp, -0.0140403107_wp, 0.0000000000_wp, & ! 53 + & -0.2054131373_wp, -0.1247887668_wp, 0.0164615308_wp, 0.0000000000_wp, & ! 54 + & 0.3083124766_wp, -0.0007495884_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 55 + & 0.0986045967_wp, 0.0070073511_wp, 0.0177178064_wp, 0.0000000000_wp, & ! 56 + & 0.1084931570_wp, -0.0196167880_wp, 0.0279526025_wp, 0.0000000000_wp, & ! 57 + & 0.1689219255_wp, -0.0243010451_wp, 0.0057683202_wp, 0.0000000000_wp, & ! 58 + & 0.1423328386_wp, -0.0201125572_wp, 0.0104905669_wp, 0.0000000000_wp, & ! 59 + & 0.1180526324_wp, -0.0166381375_wp, 0.0149102147_wp, 0.0000000000_wp, & ! 60 + & 0.0960813069_wp, -0.0138777858_wp, 0.0190272635_wp, 0.0000000000_wp, & ! 61 + & 0.0764188620_wp, -0.0118315023_wp, 0.0228417133_wp, 0.0000000000_wp, & ! 62 + & 0.0590652978_wp, -0.0104992869_wp, 0.0263535642_wp, 0.0000000000_wp, & ! 63 + & 0.0440206143_wp, -0.0098811396_wp, 0.0295628162_wp, 0.0000000000_wp, & ! 64 + & 0.0312848114_wp, -0.0099770604_wp, 0.0324694692_wp, 0.0000000000_wp, & ! 65 + & 0.0208578893_wp, -0.0107870494_wp, 0.0350735233_wp, 0.0000000000_wp, & ! 66 + & 0.0127398477_wp, -0.0123111064_wp, 0.0373749784_wp, 0.0000000000_wp, & ! 67 + & 0.0069306869_wp, -0.0145492316_wp, 0.0393738345_wp, 0.0000000000_wp, & ! 68 + & 0.0034304067_wp, -0.0175014249_wp, 0.0410700917_wp, 0.0000000000_wp, & ! 69 + & 0.0022390072_wp, -0.0211676863_wp, 0.0424637500_wp, 0.0000000000_wp, & ! 70 + & 0.0033564884_wp, -0.0255480158_wp, 0.0435548093_wp, 0.0000000000_wp, & ! 71 + & -0.0410682161_wp, -0.0349462671_wp, 0.0472843961_wp, 0.0000000000_wp, & ! 72 + & 0.0206997708_wp, 0.0097996817_wp, -0.0144950816_wp, 0.0000000000_wp, & ! 73 + & -0.0388066806_wp, -0.0262920894_wp, -0.0154375007_wp, 0.0000000000_wp, & ! 74 + & -0.0240737455_wp, -0.0218584977_wp, -0.0598926997_wp, 0.0000000000_wp, & ! 75 + & -0.0259319101_wp, 0.0068785541_wp, -0.0456887308_wp, 0.0000000000_wp, & ! 76 + & 0.0060194895_wp, -0.0288400805_wp, -0.0400707881_wp, 0.0000000000_wp, & ! 77 + & 0.0422933104_wp, -0.0072395368_wp, -0.1539779625_wp, 0.0000000000_wp, & ! 78 + & -0.0328386264_wp, 0.0191566653_wp, -0.0955303298_wp, 0.0000000000_wp, & ! 79 + & -0.0283909236_wp, -0.0047644400_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 80 + & -0.0849292560_wp, 0.0593488691_wp, 0.0211691879_wp, 0.0000000000_wp, & ! 81 + & 0.0093144078_wp, 0.0148931798_wp, -0.0394199195_wp, 0.0000000000_wp, & ! 82 + & -0.0476994679_wp, -0.0242564574_wp, 0.0522000134_wp, 0.0000000000_wp, & ! 83 + & -0.0463978409_wp, -0.0680801540_wp, 0.0190057635_wp, 0.0000000000_wp, & ! 84 + & 0.0499477549_wp, -0.1762688412_wp, 0.0320243300_wp, 0.0000000000_wp, & ! 85 + & -0.3897982439_wp, -0.1144257641_wp, 0.0513899590_wp, 0.0000000000_wp, & ! 86 + & 0.2162172638_wp, -0.1025595391_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 87 + & 0.0524900864_wp, 0.0705231253_wp, 0.0080451606_wp, 0.0000000000_wp, & ! 88 + & 0.0820444908_wp, -0.0374291454_wp, -0.0061772789_wp, 0.0061588752_wp, & ! 89 + & 0.0701065656_wp, -0.0073268289_wp, -0.0099205545_wp, -0.0019655425_wp, & ! 90 + & 0.0589721361_wp, 0.0184228616_wp, -0.0124248143_wp, -0.0096747847_wp, & ! 91 + & 0.0486412023_wp, 0.0398199263_wp, -0.0136900581_wp, -0.0169688515_wp, & ! 92 + & 0.0391137642_wp, 0.0568643652_wp, -0.0137162861_wp, -0.0238477429_wp, & ! 93 + & 0.0303898218_wp, 0.0695561782_wp, -0.0125034982_wp, -0.0303114589_wp, & ! 94 + & 0.0224693752_wp, 0.0778953653_wp, -0.0100516944_wp, -0.0363599995_wp, & ! 95 + & 0.0153524242_wp, 0.0818819265_wp, -0.0063608747_wp, -0.0419933647_wp, & ! 96 + & 0.0090389689_wp, 0.0815158619_wp, -0.0014310391_wp, -0.0472115545_wp, & ! 97 + & 0.0035290094_wp, 0.0767971714_wp, 0.0047378123_wp, -0.0520145688_wp, & ! 98 + & -0.0011774544_wp, 0.0677258550_wp, 0.0121456797_wp, -0.0564024078_wp, & ! 99 + & -0.0050804226_wp, 0.0543019127_wp, 0.0207925629_wp, -0.0603750713_wp, & ! 100 + & -0.0081798950_wp, 0.0365253446_wp, 0.0306784620_wp, -0.0639325594_wp, & ! 101 + & -0.0104758717_wp, 0.0143961507_wp, 0.0418033770_wp, -0.0670748721_wp, & ! 102 + & -0.0119683527_wp, -0.0120856692_wp, 0.0541673079_wp, -0.0698020094_wp],& ! 103 & shape(p_ceh_kcn)) - !> Dependence of orbital shell energy level on EN-weighted CN (atom-resolved) # MM/TF, Jan 10, 2024 + !> Dependence of orbital shell energy level on EN-weighted CN (atom-resolved) real(wp), parameter :: p_ceh_kcn_en(max_shell, max_elem) = reshape([& - & -0.18287122_wp, 0.00000000_wp, 0.00000000_wp, -0.30755913_wp, 0.00000000_wp, 0.00000000_wp, & - & 0.01275110_wp, 0.00162421_wp, 0.00000000_wp, 0.00064851_wp, -0.00059023_wp, 0.00000000_wp, & - & -0.01429899_wp, -0.03978279_wp, 0.00000000_wp, 0.00938049_wp, -0.10797031_wp, 0.00000000_wp, & - & -0.17698493_wp, -0.12470169_wp, 0.00000000_wp, -0.24004477_wp, -0.19353403_wp, 0.00000000_wp, & - & -0.17474953_wp, -0.28979402_wp, 0.00000000_wp, 0.04813312_wp, -0.31434557_wp, 0.00000000_wp, & - & 0.01186126_wp, 0.03411291_wp, 0.00000000_wp, 0.05862544_wp, -0.00790869_wp, -0.02905977_wp, & - & 0.10880322_wp, -0.06762431_wp, 0.14646422_wp, 0.01822081_wp, -0.01136241_wp, 0.00016816_wp, & - & -0.00756317_wp, -0.03729270_wp, 0.06442043_wp, -0.08983944_wp, -0.05220338_wp, 0.11130204_wp, & - & 0.00343048_wp, -0.01412173_wp, -0.00074607_wp, 0.00920050_wp, 0.03474317_wp, -0.08548462_wp, & - & -0.01925628_wp, 0.02119350_wp, 0.00000000_wp, 0.04462912_wp, 0.01113090_wp, 0.00051489_wp, & - & 0.09356015_wp, -0.06083943_wp, 0.02388012_wp, 0.08841600_wp, -0.05795039_wp, 0.00020811_wp, & - & 0.14157104_wp, -0.23154387_wp, -0.03192558_wp, 0.00004524_wp, -0.01365641_wp, -0.03295674_wp, & - & -0.12472036_wp, 0.25753783_wp, -0.04545869_wp, -0.00127590_wp, -0.07984159_wp, -0.01856436_wp, & - & 0.16810219_wp, -0.00318343_wp, -0.06865441_wp, -0.00402733_wp, 0.01489412_wp, -0.00077046_wp, & - & 0.18414909_wp, 0.01885653_wp, 0.04116746_wp, 0.01714718_wp, 0.00718330_wp, 0.00000000_wp, & - & 0.13672473_wp, -0.06347332_wp, 0.02083081_wp, 0.00373718_wp, 0.00305585_wp, 0.00629225_wp, & - & 0.08972609_wp, -0.03597585_wp, -0.13734663_wp, -0.04555814_wp, 0.00019157_wp, 0.05698306_wp, & - & 0.19234569_wp, 0.07436030_wp, -0.23635216_wp, -0.03195237_wp, -0.03052000_wp, -0.03245513_wp, & - & -0.04050766_wp, -0.02241236_wp, 0.00000000_wp, 0.00141471_wp, 0.09825804_wp, -0.02199693_wp, & - & 0.00118339_wp, 0.00033412_wp, 0.01299094_wp, -0.00480190_wp, -0.08847286_wp, 0.01123888_wp, & - & 0.03232620_wp, 0.00029098_wp, -0.02881013_wp, -0.06460580_wp, 0.02306576_wp, -0.00490865_wp, & - & -0.03754636_wp, 0.56088511_wp, -0.04865097_wp, -0.12200786_wp, -0.13994016_wp, -0.00202293_wp, & - & 0.20125229_wp, -0.01380339_wp, -0.06236270_wp, -0.00245182_wp, -0.14214231_wp, 0.11571303_wp, & - & 0.06103266_wp, -0.00050633_wp, 0.04808537_wp, 0.07473873_wp, -0.01462049_wp, 0.00000000_wp, & - & 0.03813866_wp, 0.01640117_wp, 0.00695320_wp, 0.05954850_wp, -0.03472442_wp, -0.13625527_wp, & - & -0.01747176_wp, 0.00663427_wp, -0.03771232_wp, 0.00123101_wp, 0.01444559_wp, -0.03538416_wp, & - & -0.06613715_wp, 0.07233085_wp, -0.11265787_wp, -0.01844077_wp, -0.01106546_wp, -0.00759785_wp, & - & -0.10904365_wp, -0.08340608_wp, 0.00000000_wp, 0.07075042_wp, 0.00117999_wp, -0.00090958_wp, & - & 0.00247601_wp, 0.00167240_wp, 0.00013598_wp, -0.00095013_wp, 0.02642386_wp, -0.01012395_wp, & - & -0.00097936_wp, 0.02450455_wp, -0.00929972_wp, -0.00100860_wp, 0.02258524_wp, -0.00847548_wp, & - & -0.00103783_wp, 0.02066593_wp, -0.00765125_wp, -0.00106706_wp, 0.01874662_wp, -0.00682701_wp, & - & -0.00109630_wp, 0.01682731_wp, -0.00600277_wp, -0.00112553_wp, 0.01490800_wp, -0.00517854_wp, & - & -0.00115477_wp, 0.01298869_wp, -0.00435430_wp, -0.00118400_wp, 0.01106938_wp, -0.00353006_wp, & - & -0.00121324_wp, 0.00915007_wp, -0.00270583_wp, -0.00124247_wp, 0.00723076_wp, -0.00188159_wp, & - & -0.00127170_wp, 0.00531144_wp, -0.00105735_wp, -0.00130094_wp, 0.00339213_wp, -0.00023312_wp, & - & -0.00133017_wp, 0.00147282_wp, 0.00059112_wp, 0.05528070_wp, -0.08494378_wp, 0.02939391_wp, & - & 0.03758259_wp, -0.00308398_wp, -0.03455573_wp, -0.02809771_wp, -0.07288393_wp, -0.01692558_wp, & - & -0.07551413_wp, 0.09132682_wp, -0.03091809_wp, -0.18624499_wp, -0.01900537_wp, 0.02167696_wp, & - & 0.00699867_wp, 0.00342261_wp, -0.03365413_wp, 0.00383480_wp, -0.00664512_wp, -0.00061461_wp, & - & 0.07771353_wp, -0.07519971_wp, 0.04985702_wp, 0.11421175_wp, -0.02452451_wp, 0.00000000_wp, & - & -0.00147165_wp, -0.00383882_wp, -0.00670568_wp, -0.00214467_wp, -0.00207205_wp, -0.00255896_wp, & - & -0.03503192_wp, 0.00691206_wp, -0.00070363_wp, -0.02752788_wp, 0.00305398_wp, 0.02512117_wp, & - & -0.06806315_wp, 0.05828751_wp, -0.07163555_wp, -0.00029628_wp, 0.11996529_wp, -0.13259347_wp],& + & -0.1602781645_wp, 0.0000000000_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 1 + & -1.8552984851_wp, 0.0000000000_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 2 + & 0.2277088252_wp, 0.0691372807_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 3 + & 0.0750184353_wp, -0.0837823101_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 4 + & -0.0606225174_wp, -0.0940329531_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 5 + & -0.1178974363_wp, -0.1899725596_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 6 + & -0.3505888579_wp, -0.3597322261_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 7 + & -0.6204154084_wp, -0.4797029321_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 8 + & -0.4533098239_wp, -0.6899160143_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 9 + & -0.4256898040_wp, -0.7511337166_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 10 + & 0.1780497249_wp, 0.0416203930_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 11 + & 0.1063321033_wp, 0.0363711107_wp, -0.0591362752_wp, 0.0000000000_wp, & ! 12 + & -0.0319923529_wp, 0.0202807712_wp, 0.0278269173_wp, 0.0000000000_wp, & ! 13 + & -0.0836644946_wp, -0.0360531395_wp, -0.0193672936_wp, 0.0000000000_wp, & ! 14 + & -0.0790604278_wp, -0.0964098170_wp, -0.0541924416_wp, 0.0000000000_wp, & ! 15 + & -0.2622369137_wp, -0.1845104293_wp, -0.0432625519_wp, 0.0000000000_wp, & ! 16 + & -0.2318862452_wp, -0.3292364936_wp, -0.0804051573_wp, 0.0000000000_wp, & ! 17 + & -2.7091935503_wp, -0.5409490584_wp, -0.2614548698_wp, 0.0000000000_wp, & ! 18 + & 0.1315333954_wp, 0.0378246100_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 19 + & 0.1446048804_wp, 0.1012005250_wp, -0.0960919612_wp, 0.0000000000_wp, & ! 20 + & 0.1862095261_wp, 0.1229007013_wp, -0.0117579593_wp, 0.0000000000_wp, & ! 21 + & 0.0976041704_wp, 0.0466535538_wp, -0.0420636751_wp, 0.0000000000_wp, & ! 22 + & -0.0522799743_wp, -0.1483926995_wp, -0.0228208319_wp, 0.0000000000_wp, & ! 23 + & 0.1924431859_wp, 0.0332767477_wp, -0.0187096623_wp, 0.0000000000_wp, & ! 24 + & 0.3891253652_wp, 0.0696163784_wp, -0.1052168118_wp, 0.0000000000_wp, & ! 25 + & 0.2492971015_wp, 0.0317529716_wp, -0.0732584430_wp, 0.0000000000_wp, & ! 26 + & 0.2201775045_wp, -0.0083715969_wp, -0.1435587818_wp, 0.0000000000_wp, & ! 27 + & 0.0563809932_wp, -0.0016068546_wp, -0.1989103943_wp, 0.0000000000_wp, & ! 28 + & 0.1028690859_wp, 0.1091171081_wp, -0.3200256963_wp, 0.0000000000_wp, & ! 29 + & 0.0312383069_wp, 0.0592419051_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 30 + & -0.0545945731_wp, 0.0169997299_wp, 0.0105619082_wp, 0.0000000000_wp, & ! 31 + & -0.0967339374_wp, -0.0470953937_wp, 0.0168461952_wp, 0.0000000000_wp, & ! 32 + & -0.1315473946_wp, -0.1486788805_wp, -0.0281930173_wp, 0.0000000000_wp, & ! 33 + & -0.3240917368_wp, -0.1904468033_wp, -0.0306677467_wp, 0.0000000000_wp, & ! 34 + & -0.4358045709_wp, -0.2975053240_wp, -0.0660744311_wp, 0.0000000000_wp, & ! 35 + & -0.2464079943_wp, -0.3878934004_wp, -0.1479683952_wp, 0.0000000000_wp, & ! 36 + & 0.2320123068_wp, 0.0339446999_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 37 + & 0.1381282754_wp, 0.1435176679_wp, -0.1424064758_wp, 0.0000000000_wp, & ! 38 + & 0.5155615416_wp, 0.1079256779_wp, 0.0012804591_wp, 0.0000000000_wp, & ! 39 + & 0.1286574072_wp, 0.0733181139_wp, 0.0277413717_wp, 0.0000000000_wp, & ! 40 + & 0.3358982273_wp, -0.2504495240_wp, -0.1222013015_wp, 0.0000000000_wp, & ! 41 + & 0.1068004069_wp, 0.0405849144_wp, -0.0182648418_wp, 0.0000000000_wp, & ! 42 + & 0.2601653573_wp, 0.0262579951_wp, -0.1004549186_wp, 0.0000000000_wp, & ! 43 + & 0.1849727354_wp, -0.0073430542_wp, -0.1233297935_wp, 0.0000000000_wp, & ! 44 + & 0.1786963968_wp, 0.0287449309_wp, -0.1075764917_wp, 0.0000000000_wp, & ! 45 + & 0.0263654682_wp, 0.1057347555_wp, -0.1696052714_wp, 0.0000000000_wp, & ! 46 + & 0.1425869040_wp, 0.0977308622_wp, -0.3573683734_wp, 0.0000000000_wp, & ! 47 + & 0.0723880788_wp, 0.0071717938_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 48 + & -0.0469095498_wp, 0.0138235064_wp, -0.0376002167_wp, 0.0000000000_wp, & ! 49 + & -0.0895346718_wp, -0.0462564130_wp, 0.0096937153_wp, 0.0000000000_wp, & ! 50 + & -0.2263088378_wp, -0.1114816528_wp, 0.0031197144_wp, 0.0000000000_wp, & ! 51 + & -0.3757926475_wp, -0.1893004402_wp, -0.0085271161_wp, 0.0000000000_wp, & ! 52 + & -0.6410301810_wp, -0.2391088385_wp, -0.0382371542_wp, 0.0000000000_wp, & ! 53 + & 0.0264784970_wp, 0.0671733335_wp, -0.0084692508_wp, 0.0000000000_wp, & ! 54 + & 0.2917227117_wp, 0.0000216839_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 55 + & 0.4812034707_wp, 0.0784010992_wp, -0.0976444962_wp, 0.0000000000_wp, & ! 56 + & 0.6105034666_wp, 0.1042348119_wp, 0.0348299314_wp, 0.0000000000_wp, & ! 57 + & -0.0478758796_wp, 0.0650664880_wp, 0.0751791497_wp, 0.0000000000_wp, & ! 58 + & -0.0571049775_wp, 0.0706068675_wp, 0.0622178407_wp, 0.0000000000_wp, & ! 59 + & -0.0626072842_wp, 0.0751209602_wp, 0.0501215759_wp, 0.0000000000_wp, & ! 60 + & -0.0643827998_wp, 0.0786087663_wp, 0.0388903551_wp, 0.0000000000_wp, & ! 61 + & -0.0624315243_wp, 0.0810702856_wp, 0.0285241784_wp, 0.0000000000_wp, & ! 62 + & -0.0567534576_wp, 0.0825055183_wp, 0.0190230458_wp, 0.0000000000_wp, & ! 63 + & -0.0473485998_wp, 0.0829144643_wp, 0.0103869573_wp, 0.0000000000_wp, & ! 64 + & -0.0342169509_wp, 0.0822971236_wp, 0.0026159129_wp, 0.0000000000_wp, & ! 65 + & -0.0173585108_wp, 0.0806534962_wp, -0.0042900874_wp, 0.0000000000_wp, & ! 66 + & 0.0032267204_wp, 0.0779835821_wp, -0.0103310436_wp, 0.0000000000_wp, & ! 67 + & 0.0275387427_wp, 0.0742873813_wp, -0.0155069558_wp, 0.0000000000_wp, & ! 68 + & 0.0555775561_wp, 0.0695648938_wp, -0.0198178238_wp, 0.0000000000_wp, & ! 69 + & 0.0873431607_wp, 0.0638161196_wp, -0.0232636478_wp, 0.0000000000_wp, & ! 70 + & 0.1228355564_wp, 0.0570410587_wp, -0.0258444276_wp, 0.0000000000_wp, & ! 71 + & 0.1549577606_wp, 0.0541566346_wp, -0.0348875545_wp, 0.0000000000_wp, & ! 72 + & -0.1247231471_wp, -0.1057823857_wp, -0.0614243524_wp, 0.0000000000_wp, & ! 73 + & -0.1284387534_wp, 0.0809659363_wp, -0.1094561851_wp, 0.0000000000_wp, & ! 74 + & -0.0972529119_wp, 0.0405718906_wp, -0.0204635155_wp, 0.0000000000_wp, & ! 75 + & -0.0480709149_wp, 0.0491730303_wp, -0.0552971754_wp, 0.0000000000_wp, & ! 76 + & 0.0880408587_wp, -0.0393893555_wp, -0.1453293814_wp, 0.0000000000_wp, & ! 77 + & 0.0462750537_wp, 0.0326255347_wp, -0.1586517966_wp, 0.0000000000_wp, & ! 78 + & 0.0214275307_wp, 0.0502188143_wp, -0.2636075796_wp, 0.0000000000_wp, & ! 79 + & -0.0175624887_wp, -0.0537704039_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 80 + & -0.1678655238_wp, 0.1646421344_wp, 0.0577282620_wp, 0.0000000000_wp, & ! 81 + & 0.0120276945_wp, 0.0364386772_wp, 0.0705430579_wp, 0.0000000000_wp, & ! 82 + & -0.1117634187_wp, 0.0029826540_wp, 0.0181906383_wp, 0.0000000000_wp, & ! 83 + & -0.2089879796_wp, -0.0883716870_wp, 0.0870605050_wp, 0.0000000000_wp, & ! 84 + & -0.7511439644_wp, -0.1546043648_wp, 0.1214907832_wp, 0.0000000000_wp, & ! 85 + & -1.6011085694_wp, -0.1832406276_wp, -0.0142351095_wp, 0.0000000000_wp, & ! 86 + & -0.1069575719_wp, -0.2275650733_wp, 0.0000000000_wp, 0.0000000000_wp, & ! 87 + & 0.1212131032_wp, 0.3964607554_wp, -0.0439467695_wp, 0.0000000000_wp, & ! 88 + & 0.3782472113_wp, -0.0044168747_wp, -0.0252237821_wp, 0.0348447458_wp, & ! 89 + & 0.3210281049_wp, 0.0430933879_wp, -0.0452587414_wp, -0.0227433756_wp, & ! 90 + & 0.2692781314_wp, 0.0832698499_wp, -0.0635800782_wp, -0.0742021172_wp, & ! 91 + & 0.2229972906_wp, 0.1161125113_wp, -0.0801877924_wp, -0.1195314788_wp, & ! 92 + & 0.1821855827_wp, 0.1416213722_wp, -0.0950818840_wp, -0.1587314606_wp, & ! 93 + & 0.1468430076_wp, 0.1597964325_wp, -0.1082623531_wp, -0.1918020625_wp, & ! 94 + & 0.1169695653_wp, 0.1706376922_wp, -0.1197291996_wp, -0.2187432846_wp, & ! 95 + & 0.0925652559_wp, 0.1741451513_wp, -0.1294824235_wp, -0.2395551267_wp, & ! 96 + & 0.0736300793_wp, 0.1703188098_wp, -0.1375220249_wp, -0.2542375890_wp, & ! 97 + & 0.0601640355_wp, 0.1591586678_wp, -0.1438480037_wp, -0.2627906713_wp, & ! 98 + & 0.0521671245_wp, 0.1406647252_wp, -0.1484603599_wp, -0.2652143738_wp, & ! 99 + & 0.0496393463_wp, 0.1148369820_wp, -0.1513590936_wp, -0.2615086964_wp, & ! 100 + & 0.0525807010_wp, 0.0816754382_wp, -0.1525442047_wp, -0.2516736392_wp, & ! 101 + & 0.0609911885_wp, 0.0411800938_wp, -0.1520156932_wp, -0.2357092020_wp, & ! 102 + & 0.0748708088_wp, -0.0066490511_wp, -0.1497735592_wp, -0.2136153850_wp],& ! 103 & shape(p_ceh_kcn_en)) - !> Interaction type- and atom-wise resolved scal. fact. for overlap mat. elements # MM/TF, Jan 10, 2024 - real(wp), parameter :: p_ceh_h0k(max_shell, max_elem) = reshape([& - & 1.75789589_wp, 0.00000000_wp, 0.00000000_wp, 2.45109384_wp, 0.00000000_wp, 0.00000000_wp, & - & 2.07153694_wp, 0.78968410_wp, 0.00000000_wp, 2.03164560_wp, 1.68894499_wp, 0.00000000_wp, & - & 1.89530410_wp, 1.77442358_wp, 0.00000000_wp, 2.01978384_wp, 2.07733567_wp, 0.00000000_wp, & - & 1.84964164_wp, 2.05557276_wp, 0.00000000_wp, 2.02023234_wp, 2.20546986_wp, 0.00000000_wp, & - & 2.30312078_wp, 2.22016726_wp, 0.00000000_wp, 2.77132517_wp, 2.03429048_wp, 0.00000000_wp, & - & 2.52726659_wp, 0.82607975_wp, 0.00000000_wp, 2.14234420_wp, 1.47635318_wp, 2.00000000_wp, & - & 2.17389664_wp, 1.83408625_wp, 3.00000000_wp, 1.89260350_wp, 1.65914746_wp, 4.00000000_wp, & - & 1.92956477_wp, 2.12764425_wp, 4.00000000_wp, 1.92548361_wp, 2.27843060_wp, 4.00000000_wp, & - & 1.90414351_wp, 2.17269705_wp, 4.00000000_wp, 1.98594906_wp, 2.34959160_wp, 4.00000000_wp, & - & 3.98417077_wp, 0.64112460_wp, 0.00000000_wp, 3.24018398_wp, 1.29680491_wp, 2.00000000_wp, & - & 2.44605447_wp, 1.73192427_wp, 2.00000000_wp, 2.03658364_wp, 1.45032810_wp, 1.70000000_wp, & - & 1.41066812_wp, 1.32439194_wp, 2.80000000_wp, 1.40658255_wp, 1.37595678_wp, 3.20000000_wp, & - & 1.31240476_wp, 1.37896793_wp, 3.50000000_wp, 1.66975149_wp, 2.59104378_wp, 1.50000000_wp, & - & 1.65055570_wp, 2.43059323_wp, 1.00000000_wp, 1.93098919_wp, 3.08848534_wp, 1.00000000_wp, & - & 2.00594114_wp, 2.92858095_wp, 2.00000000_wp, 1.99879780_wp, 1.73091537_wp, 0.00000000_wp, & - & 2.13543487_wp, 1.96931111_wp, 4.00000000_wp, 2.03463157_wp, 1.97803362_wp, 4.00000000_wp, & - & 2.16947011_wp, 2.56278934_wp, 4.00000000_wp, 1.95483393_wp, 2.11433245_wp, 4.00000000_wp, & - & 2.10503737_wp, 2.57084672_wp, 4.00000000_wp, 2.30195825_wp, 2.76949199_wp, 4.00000000_wp, & - & 2.28938077_wp, 0.94998126_wp, 0.00000000_wp, 1.96180500_wp, 0.56597428_wp, 4.00000000_wp, & - & 2.45108472_wp, 1.51630696_wp, 1.00000000_wp, 1.93876482_wp, 1.53881968_wp, 1.00000000_wp, & - & 1.53300348_wp, 1.38932103_wp, 3.00000000_wp, 1.51641512_wp, 1.73768715_wp, 2.50000000_wp, & - & 1.42514013_wp, 1.52310017_wp, 2.00000000_wp, 1.46400484_wp, 1.71546678_wp, 2.00000000_wp, & - & 1.60856488_wp, 2.96212690_wp, 1.00000000_wp, 1.67536563_wp, 3.60206626_wp, 1.00000000_wp, & - & 2.33168563_wp, 2.89451917_wp, 3.00000000_wp, 2.06675385_wp, 2.04989660_wp, 0.00000000_wp, & - & 2.51773934_wp, 2.53353496_wp, 2.00000000_wp, 2.04855422_wp, 2.23387968_wp, 2.50000000_wp, & - & 1.74400850_wp, 1.58280196_wp, 3.00000000_wp, 1.90965983_wp, 2.00280141_wp, 1.00000000_wp, & - & 1.88267164_wp, 2.02466872_wp, 2.50000000_wp, 1.87654293_wp, 3.82153374_wp, 2.50000000_wp, & - & 2.29253961_wp, 0.87990580_wp, 0.00000000_wp, 1.77298561_wp, 1.28685734_wp, 1.00000000_wp, & - & 1.88049469_wp, 1.29599814_wp, 1.00000000_wp, 1.94488157_wp, 1.05010340_wp, 1.00000000_wp, & - & 1.94668967_wp, 1.05916324_wp, 1.00000000_wp, 1.94849776_wp, 1.06822308_wp, 1.00000000_wp, & - & 1.95030586_wp, 1.07728292_wp, 1.00000000_wp, 1.95211395_wp, 1.08634276_wp, 1.00000000_wp, & - & 1.95392204_wp, 1.09540260_wp, 1.00000000_wp, 1.95573014_wp, 1.10446244_wp, 1.00000000_wp, & - & 1.95753823_wp, 1.11352228_wp, 1.00000000_wp, 1.95934633_wp, 1.12258212_wp, 1.00000000_wp, & - & 1.96115442_wp, 1.13164196_wp, 1.00000000_wp, 1.96296251_wp, 1.14070180_wp, 1.00000000_wp, & - & 1.96477061_wp, 1.14976165_wp, 1.00000000_wp, 1.96657870_wp, 1.15882149_wp, 1.00000000_wp, & - & 1.96838680_wp, 1.16788133_wp, 1.00000000_wp, 1.97194894_wp, 1.64076223_wp, 1.00000000_wp, & - & 1.63455998_wp, 1.36221654_wp, 2.00000000_wp, 1.53131288_wp, 1.64898042_wp, 2.50000000_wp, & - & 1.45046663_wp, 1.50024464_wp, 3.50000000_wp, 1.56699829_wp, 2.15927840_wp, 1.00000000_wp, & - & 1.55163553_wp, 2.37202410_wp, 1.00000000_wp, 1.76371259_wp, 3.19912109_wp, 1.00000000_wp, & - & 2.05294513_wp, 3.20472848_wp, 1.00000000_wp, 2.00732610_wp, 2.19660010_wp, 0.00000000_wp, & - & 2.17560270_wp, 2.25012276_wp, 2.00000000_wp, 2.02622199_wp, 2.14423571_wp, 3.00000000_wp, & - & 1.71820208_wp, 1.73087918_wp, 3.00000000_wp, 1.77892599_wp, 1.92370137_wp, 2.50000000_wp, & - & 2.12226184_wp, 2.22924766_wp, 2.50000000_wp, 1.69051709_wp, 2.45637163_wp, 3.00000000_wp],& + !> Interaction type- and atom-wise resolved scal. fact. + !> for overlap mat. elements of sigma, pi, and delta type + real(wp), parameter :: p_ceh_h0k(3, max_elem) = reshape([& + & 2.3389142067_wp, 0.0000000000_wp, 3.0000000000_wp, & ! 1 + & 2.6975918527_wp, 0.0000000000_wp, 3.0000000000_wp, & ! 2 + & 3.8887277659_wp, 4.5575413026_wp, 3.0000000000_wp, & ! 3 + & 3.2747423901_wp, 2.5771200965_wp, 3.0000000000_wp, & ! 4 + & 2.4851671693_wp, 2.1372361448_wp, 3.0000000000_wp, & ! 5 + & 2.0268127106_wp, 2.4063222414_wp, 3.0000000000_wp, & ! 6 + & 1.8320642611_wp, 2.1423741348_wp, 3.0000000000_wp, & ! 7 + & 2.7125671056_wp, 2.8961020176_wp, 3.0000000000_wp, & ! 8 + & 2.8153076393_wp, 2.3315043826_wp, 3.0000000000_wp, & ! 9 + & 2.7474399881_wp, 1.8980976242_wp, 3.0000000000_wp, & ! 10 + & 4.2494086260_wp, 5.6922166791_wp, 3.0000000000_wp, & ! 11 + & 4.8126807597_wp, 3.8331119997_wp, 3.0000000000_wp, & ! 12 + & 3.1143029310_wp, 2.5620894150_wp, 3.0000000000_wp, & ! 13 + & 2.4954358063_wp, 2.3182616364_wp, 3.0000000000_wp, & ! 14 + & 2.5976255455_wp, 2.6941772273_wp, 3.0000000000_wp, & ! 15 + & 2.6093723871_wp, 2.8146010238_wp, 3.0000000000_wp, & ! 16 + & 2.9835995083_wp, 2.9827143007_wp, 3.0000000000_wp, & ! 17 + & 2.3678782294_wp, 2.1729346735_wp, 3.0000000000_wp, & ! 18 + & 4.5202875437_wp, 7.2649219185_wp, 3.0000000000_wp, & ! 19 + & 5.2800682038_wp, 3.2548236597_wp, 3.0000000000_wp, & ! 20 + & 5.3577592942_wp, 1.8849683766_wp, 3.0000000000_wp, & ! 21 + & 4.1552644850_wp, 2.3948483540_wp, 3.0000000000_wp, & ! 22 + & 3.4101455952_wp, 2.1373008856_wp, 3.0000000000_wp, & ! 23 + & 2.2475055752_wp, 3.0778360089_wp, 3.0000000000_wp, & ! 24 + & 1.7997250246_wp, 1.9422198793_wp, 3.0000000000_wp, & ! 25 + & 2.3972266594_wp, 2.8837938775_wp, 3.0000000000_wp, & ! 26 + & 2.2398464916_wp, 2.6677676693_wp, 3.0000000000_wp, & ! 27 + & 3.4521227798_wp, 4.4413743908_wp, 3.0000000000_wp, & ! 28 + & 3.2441515878_wp, 4.6756618178_wp, 3.0000000000_wp, & ! 29 + & 3.3377932289_wp, 4.2461011050_wp, 3.0000000000_wp, & ! 30 + & 2.9729952454_wp, 2.8566424437_wp, 3.0000000000_wp, & ! 31 + & 2.7770317484_wp, 2.8472480139_wp, 3.0000000000_wp, & ! 32 + & 2.5259029448_wp, 3.0569179271_wp, 3.0000000000_wp, & ! 33 + & 2.4760075727_wp, 2.9477705449_wp, 3.0000000000_wp, & ! 34 + & 2.8044684907_wp, 3.0836543266_wp, 3.0000000000_wp, & ! 35 + & 1.8775967434_wp, 2.4249535478_wp, 3.0000000000_wp, & ! 36 + & 4.3457987323_wp, 10.8313533220_wp, 3.0000000000_wp, & ! 37 + & 4.9448105347_wp, 2.6403897663_wp, 3.0000000000_wp, & ! 38 + & 4.7318273993_wp, 2.4517542884_wp, 3.0000000000_wp, & ! 39 + & 3.6261177423_wp, 2.1702194229_wp, 3.0000000000_wp, & ! 40 + & 2.6856482045_wp, 2.1971921861_wp, 3.0000000000_wp, & ! 41 + & 2.3896559903_wp, 2.3402279356_wp, 3.0000000000_wp, & ! 42 + & 1.6143917555_wp, 1.6500357343_wp, 3.0000000000_wp, & ! 43 + & 2.1889506128_wp, 2.4037485251_wp, 3.0000000000_wp, & ! 44 + & 2.4315153044_wp, 2.9206851807_wp, 3.0000000000_wp, & ! 45 + & 2.6229781104_wp, 3.4941956638_wp, 3.0000000000_wp, & ! 46 + & 2.9373777311_wp, 4.3265354012_wp, 3.0000000000_wp, & ! 47 + & 3.4816766031_wp, 4.7645118509_wp, 3.0000000000_wp, & ! 48 + & 3.2895912971_wp, 3.3764871256_wp, 3.0000000000_wp, & ! 49 + & 2.6968148126_wp, 2.8805889817_wp, 3.0000000000_wp, & ! 50 + & 2.6180768813_wp, 2.6392519555_wp, 3.0000000000_wp, & ! 51 + & 2.2783789173_wp, 3.0980358429_wp, 3.0000000000_wp, & ! 52 + & 2.4180958199_wp, 2.9952630283_wp, 3.0000000000_wp, & ! 53 + & 2.2538059706_wp, 2.7421983831_wp, 3.0000000000_wp, & ! 54 + & 4.4617284446_wp, 8.9961592805_wp, 3.0000000000_wp, & ! 55 + & 4.0664557839_wp, 3.8019596202_wp, 3.0000000000_wp, & ! 56 + & 4.4405519370_wp, 2.1838840855_wp, 3.0000000000_wp, & ! 57 + & 3.4833140718_wp, 2.1387148845_wp, 3.0000000000_wp, & ! 58 + & 4.1248525492_wp, 2.1023927023_wp, 3.0000000000_wp, & ! 59 + & 4.6622461946_wp, 2.0795202498_wp, 3.0000000000_wp, & ! 60 + & 5.0954950079_wp, 2.0700975268_wp, 3.0000000000_wp, & ! 61 + & 5.4245989890_wp, 2.0741245334_wp, 3.0000000000_wp, & ! 62 + & 5.6495581381_wp, 2.0916012697_wp, 3.0000000000_wp, & ! 63 + & 5.7703724551_wp, 2.1225277355_wp, 3.0000000000_wp, & ! 64 + & 5.7870419400_wp, 2.1669039309_wp, 3.0000000000_wp, & ! 65 + & 5.6995665928_wp, 2.2247298559_wp, 3.0000000000_wp, & ! 66 + & 5.5079464135_wp, 2.2960055106_wp, 3.0000000000_wp, & ! 67 + & 5.2121814021_wp, 2.3807308948_wp, 3.0000000000_wp, & ! 68 + & 4.8122715586_wp, 2.4789060086_wp, 3.0000000000_wp, & ! 69 + & 4.3082168831_wp, 2.5905308520_wp, 3.0000000000_wp, & ! 70 + & 3.7000173754_wp, 2.7156054250_wp, 3.0000000000_wp, & ! 71 + & 3.7126866072_wp, 2.2746161525_wp, 3.0000000000_wp, & ! 72 + & 2.6386761966_wp, 1.9344337246_wp, 3.0000000000_wp, & ! 73 + & 1.8688653188_wp, 2.4511101852_wp, 3.0000000000_wp, & ! 74 + & 1.7572256028_wp, 2.8334308963_wp, 3.0000000000_wp, & ! 75 + & 2.5340163249_wp, 4.1767892642_wp, 3.0000000000_wp, & ! 76 + & 2.2143197689_wp, 2.5627224289_wp, 3.0000000000_wp, & ! 77 + & 2.7787977634_wp, 3.9648388130_wp, 3.0000000000_wp, & ! 78 + & 2.8058458314_wp, 5.2182463270_wp, 3.0000000000_wp, & ! 79 + & 3.1660750781_wp, 5.7964397126_wp, 3.0000000000_wp, & ! 80 + & 3.2155973091_wp, 4.5053410884_wp, 3.0000000000_wp, & ! 81 + & 3.2018924820_wp, 4.4509420097_wp, 3.0000000000_wp, & ! 82 + & 2.8928576460_wp, 2.9350163416_wp, 3.0000000000_wp, & ! 83 + & 2.2044387551_wp, 3.0400695175_wp, 3.0000000000_wp, & ! 84 + & 2.7409639842_wp, 3.9799405892_wp, 3.0000000000_wp, & ! 85 + & 1.9058778779_wp, 2.9340475712_wp, 3.0000000000_wp, & ! 86 + & 6.6080935677_wp, 3.2501733955_wp, 3.0000000000_wp, & ! 87 + & 4.6593663334_wp, 2.5195885846_wp, 3.0000000000_wp, & ! 88 + & 4.3409778645_wp, 2.2052183716_wp, 3.0000000000_wp, & ! 89 + & 3.8889462796_wp, 1.8583394763_wp, 3.0000000000_wp, & ! 90 + & 3.4932413298_wp, 1.5832447919_wp, 3.0000000000_wp, & ! 91 + & 3.1538630152_wp, 1.3799343185_wp, 3.0000000000_wp, & ! 92 + & 2.8708113357_wp, 1.2484080561_wp, 3.0000000000_wp, & ! 93 + & 2.6440862913_wp, 1.1886660046_wp, 3.0000000000_wp, & ! 94 + & 2.4736878821_wp, 1.2007081640_wp, 3.0000000000_wp, & ! 95 + & 2.3596161081_wp, 1.2845345344_wp, 3.0000000000_wp, & ! 96 + & 2.3018709692_wp, 1.4401451157_wp, 3.0000000000_wp, & ! 97 + & 2.3004524655_wp, 1.6675399080_wp, 3.0000000000_wp, & ! 98 + & 2.3553605968_wp, 1.9667189113_wp, 3.0000000000_wp, & ! 99 + & 2.4665953634_wp, 2.3376821255_wp, 3.0000000000_wp, & ! 100 + & 2.6341567651_wp, 2.7804295506_wp, 3.0000000000_wp, & ! 101 + & 2.8580448019_wp, 3.2949611867_wp, 3.0000000000_wp, & ! 102 + & 3.1382594739_wp, 3.8812770338_wp, 3.0000000000_wp],& ! 103 & shape(p_ceh_h0k)) - !> Empirical atomic radii for calculation of the coordination number # MM/TF, Jan 10, 2024 - real(wp), parameter :: ceh_cov_radii(max_elem) = reshape([& - & 0.70454446_wp, 1.12942839_wp, 1.75906344_wp, 1.61279399_wp, 1.53352314_wp, 1.34821062_wp, & - & 1.12818135_wp, 1.07469166_wp, 1.01053294_wp, 1.35741744_wp, 2.25430671_wp, 2.12163656_wp, & - & 2.07833662_wp, 2.18564258_wp, 1.93617553_wp, 1.74102279_wp, 1.60309436_wp, 1.85217291_wp, & - & 2.76057118_wp, 2.29947144_wp, 2.46980191_wp, 2.47057003_wp, 2.38967937_wp, 2.45592320_wp, & - & 2.19679822_wp, 2.01859168_wp, 1.90428718_wp, 1.84088175_wp, 1.77394071_wp, 2.03564651_wp, & - & 2.16507848_wp, 2.17108951_wp, 2.18317342_wp, 1.96885512_wp, 1.89580342_wp, 1.78002221_wp, & - & 2.70918820_wp, 2.47249923_wp, 2.61176805_wp, 2.77142916_wp, 2.61045521_wp, 2.69471963_wp, & - & 2.37931801_wp, 2.27987707_wp, 1.89965079_wp, 1.81446963_wp, 1.98089073_wp, 2.28727307_wp, & - & 2.28305085_wp, 2.52468506_wp, 2.42847953_wp, 2.57997045_wp, 2.33443589_wp, 2.04024104_wp, & - & 2.80381282_wp, 2.68557728_wp, 2.80412330_wp, 2.69940600_wp, 2.69983859_wp, 2.70027118_wp, & - & 2.70070376_wp, 2.70113635_wp, 2.70156893_wp, 2.70200152_wp, 2.70243411_wp, 2.70286669_wp, & - & 2.70329928_wp, 2.70373186_wp, 2.70416445_wp, 2.70459704_wp, 2.70502962_wp, 2.46747525_wp, & - & 2.57670384_wp, 2.64311747_wp, 2.54266254_wp, 2.25331426_wp, 1.98181019_wp, 1.89506292_wp, & - & 2.08368458_wp, 2.27821890_wp, 2.60779481_wp, 2.26368523_wp, 2.42222713_wp, 2.59614264_wp, & - & 2.66028539_wp, 2.58645405_wp],& - & shape(ceh_cov_radii)) - - !> Pauling EN normalized to EN(F)=1 as start values - !> all hand optimized, SG 12/23-1/24 + !> Scaling factor for total charge in the estimate of atomic charges + real(wp), parameter :: p_ceh_total_to_q = 0.2_wp + + !> Scaling factor for the electronegativity-weighted CN in the estimate of atomic charges + real(wp), parameter :: p_ceh_en_to_q(max_elem) = [& + & -0.3821678086_wp, -1.5963362591_wp, -0.4777408938_wp, -0.3524644693_wp, & ! 1-4 + & -0.4953354727_wp, -0.3190181251_wp, -0.3983889327_wp, -0.3835108436_wp, & ! 5-8 + & -0.7389560636_wp, -0.2149332110_wp, -0.5685022535_wp, -0.4770245629_wp, & ! 9-12 + & -0.4184546059_wp, -0.4533174643_wp, -0.5416802220_wp, -0.6565502477_wp, & ! 13-16 + & -0.7486642133_wp, -1.4866862644_wp, -0.7487045571_wp, -0.4389360460_wp, & ! 17-20 + & -0.4435794463_wp, -0.3492097512_wp, -0.2559240098_wp, 0.0587270735_wp, & ! 21-24 + & 0.0847762066_wp, 0.3777914872_wp, 0.0126778206_wp, -0.4037708741_wp, & ! 25-28 + & -0.0430518102_wp, -0.4333136605_wp, -0.3662244390_wp, -0.4692572104_wp, & ! 29-32 + & -0.6038995589_wp, -0.6553758078_wp, -0.7806287786_wp, -0.9395417764_wp, & ! 33-36 + & -0.6444073809_wp, -0.4305706057_wp, -0.3291196886_wp, -0.2715887054_wp, & ! 37-40 + & -0.2948608196_wp, 0.0885864677_wp, 0.0564408774_wp, 0.1263580424_wp, & ! 41-44 + & 0.0210181971_wp, 0.0760835299_wp, 0.0240586477_wp, -0.4813289933_wp, & ! 45-48 + & -0.3516913323_wp, -0.5093780930_wp, -0.7474566958_wp, -0.6839190137_wp, & ! 49-52 + & -0.6667804803_wp, -0.1515550540_wp, -0.3791910542_wp, -0.1748587545_wp, & ! 53-56 + & -0.2879748107_wp, -0.2793073041_wp, -0.3681729955_wp, -0.4428978307_wp, & ! 57-60 + & -0.5034818095_wp, -0.5499249321_wp, -0.5822271984_wp, -0.6003886085_wp, & ! 61-64 + & -0.6044091623_wp, -0.5942888598_wp, -0.5700277010_wp, -0.5316256860_wp, & ! 65-68 + & -0.4790828147_wp, -0.4123990871_wp, -0.3315745032_wp, -0.2714861258_wp, & ! 69-72 + & -0.4473568861_wp, -0.3710050436_wp, -0.1260547444_wp, -0.0856067227_wp, & ! 73-76 + & -0.2254599020_wp, -0.2592342254_wp, -0.2052677849_wp, -0.4310509793_wp, & ! 77-80 + & -0.0873656217_wp, -0.3243816707_wp, -0.6832381802_wp, -0.8365324836_wp, & ! 81-84 + & -0.9061539639_wp, -1.8061239458_wp, 0.7480980761_wp, -0.1418163077_wp, & ! 85-88 + & -0.3881315281_wp, -0.4484745291_wp, -0.4972162562_wp, -0.5343567093_wp, & ! 89-92 + & -0.5598958886_wp, -0.5738337939_wp, -0.5761704254_wp, -0.5669057829_wp, & ! 93-96 + & -0.5460398665_wp, -0.5135726762_wp, -0.4695042120_wp, -0.4138344739_wp, & ! 97-100 + & -0.3465634619_wp, -0.2676911759_wp, -0.1772176161_wp] ! 101-103 + + !> Exponent in the Klopman-Ohno/Mataga-Nishimoto electrostatics kernel + !> CEH uses the pure Mataga-Nishimoto kernel (gexp=1) + real(wp), parameter :: gexp = 1.0_wp + + !> Hubbard U values for the second order ES correction in CEH. + !> Values for Cs and Ba are used for Fr and Ra, respectively. + !> Lanthanoids and actinoids are based on 3-point quadratic interpolation 1, 7, and 14 f-el. + !> Actinoid values are scaled from the lanthanoid series by a constant factor of 2.55 + real(wp), parameter :: p_ceh_hubbard(max_elem) = [& + & 0.47259288_wp, 0.92203391_wp, 0.17452888_wp, 0.25700733_wp, & ! 1-4 + & 0.33949086_wp, 0.42195412_wp, 0.50438193_wp, 0.58691863_wp, & ! 5-8 + & 0.66931351_wp, 0.75191607_wp, 0.17964105_wp, 0.22157276_wp, & ! 9-12 + & 0.26348578_wp, 0.30539645_wp, 0.34734014_wp, 0.38924725_wp, & ! 13-16 + & 0.43115670_wp, 0.47308269_wp, 0.17105469_wp, 0.20276244_wp, & ! 17-20 + & 0.21007322_wp, 0.21739647_wp, 0.22471039_wp, 0.23201501_wp, & ! 21-24 + & 0.23933969_wp, 0.24665638_wp, 0.25398255_wp, 0.26128863_wp, & ! 25-28 + & 0.26859476_wp, 0.27592565_wp, 0.30762999_wp, 0.33931580_wp, & ! 29-32 + & 0.37235985_wp, 0.40273549_wp, 0.43445776_wp, 0.46611708_wp, & ! 33-36 + & 0.15585079_wp, 0.18649324_wp, 0.19356210_wp, 0.20063311_wp, & ! 37-40 + & 0.20770522_wp, 0.21477254_wp, 0.22184614_wp, 0.22891872_wp, & ! 41-44 + & 0.23598621_wp, 0.24305612_wp, 0.25013018_wp, 0.25719937_wp, & ! 45-48 + & 0.28784780_wp, 0.31848673_wp, 0.34912431_wp, 0.37976593_wp, & ! 49-52 + & 0.41040808_wp, 0.44105777_wp, 0.05019332_wp, 0.06762570_wp, & ! 53-56 + & 0.08504445_wp, 0.10247736_wp, 0.11991105_wp, 0.13732772_wp, & ! 57-60 + & 0.15476297_wp, 0.17218265_wp, 0.18961288_wp, 0.20704760_wp, & ! 61-64 + & 0.22446752_wp, 0.24189645_wp, 0.25932503_wp, 0.27676094_wp, & ! 65-68 + & 0.29418231_wp, 0.31159587_wp, 0.32902274_wp, 0.34592298_wp, & ! 69-72 + & 0.36388048_wp, 0.38130586_wp, 0.39877476_wp, 0.41614298_wp, & ! 73-76 + & 0.43364510_wp, 0.45104014_wp, 0.46848986_wp, 0.48584550_wp, & ! 77-80 + & 0.12526730_wp, 0.14268677_wp, 0.16011615_wp, 0.17755889_wp, & ! 81-84 + & 0.19497557_wp, 0.21240778_wp, 0.05019332_wp, 0.06762570_wp, & ! 85-88 Cs,Ba values for Fr,Ra + & 0.21686335_wp, 0.26131727_wp, 0.30577318_wp, 0.35018569_wp, & ! 89-92 + & 0.39464557_wp, 0.43906576_wp, 0.48351284_wp, 0.52797138_wp, & ! 93-96 + & 0.57239218_wp, 0.61683595_wp, 0.66127883_wp, 0.70574040_wp, & ! 97-100 + & 0.75016489_wp, 0.79456947_wp, 0.83900799_wp] ! 101-103 + + !> Derivatives of the Hubbard U values for the 3rd order onsite ES correction in CEH + real(wp), parameter :: p_ceh_hubbard_derivs(max_elem) = [& + & 0.8936213810_wp, -0.3936567743_wp, -0.7726174171_wp, -0.2849896764_wp, & ! 1-4 + & 0.0126634714_wp, -0.0082561791_wp, 0.0992949802_wp, -0.0267387652_wp, & ! 5-8 + & -0.0632999086_wp, -1.0106414497_wp, -0.3492075197_wp, -0.3191627473_wp, & ! 9-12 + & 0.0467483747_wp, -0.0920002125_wp, -0.0728788864_wp, -0.0213909690_wp, & ! 13-16 + & -0.0206065548_wp, -0.0432378706_wp, -0.0686554093_wp, -0.1671301006_wp, & ! 17-20 + & 0.0852629923_wp, -0.0800504596_wp, -0.2529244991_wp, -0.2606578074_wp, & ! 21-24 + & -0.1734379247_wp, -0.2077661412_wp, -0.2424646149_wp, -0.3276441297_wp, & ! 25-28 + & -0.2606642504_wp, 0.1382131675_wp, 0.0338408971_wp, -0.0145059965_wp, & ! 29-32 + & -0.0246097401_wp, -0.0225681829_wp, 0.1263933845_wp, -0.1272473418_wp, & ! 33-36 + & 0.0026465431_wp, -0.3372527639_wp, 0.1040774701_wp, 0.2083790384_wp, & ! 37-40 + & -0.7505598533_wp, 0.5285653781_wp, 0.2472213017_wp, -0.6999052793_wp, & ! 41-44 + & -0.6527087042_wp, -0.3872393306_wp, -0.7380122563_wp, -0.0818070299_wp, & ! 45-48 + & -0.0667160243_wp, -0.0341990432_wp, 0.0485366599_wp, -0.0325375796_wp, & ! 49-52 + & 0.0475767797_wp, -0.1675805377_wp, 0.8623109992_wp, -0.5512198287_wp, & ! 53-56 + & 0.1328669432_wp, -0.3483361179_wp, -0.2453274608_wp, -0.1591099170_wp, & ! 57-60 + & -0.0896834866_wp, -0.0370481696_wp, -0.0012039660_wp, 0.0178491243_wp, & ! 61-64 + & 0.0201111012_wp, 0.0055819647_wp, -0.0257382851_wp, -0.0738496484_wp, & ! 65-68 + & -0.1387521250_wp, -0.2204457150_wp, -0.3189304183_wp, 0.2049216732_wp, & ! 69-72 + & -0.0367179966_wp, -0.0523922395_wp, -0.1269668699_wp, -0.2393009746_wp, & ! 73-76 + & -0.1291882239_wp, -0.8333463793_wp, -0.1890458247_wp, -0.0338279364_wp, & ! 77-80 + & 1.0558886510_wp, 0.0309888899_wp, -0.0301855544_wp, -0.0233409549_wp, & ! 81-84 + & -0.0044103287_wp, -0.0097427070_wp, 1.2088288616_wp, -0.2663782186_wp, & ! 85-88 + & -0.0105348872_wp, -0.0164469354_wp, -0.0191418341_wp, -0.0186195834_wp, & ! 89-92 + & -0.0148801832_wp, -0.0079236335_wp, 0.0022500657_wp, 0.0156409143_wp, & ! 93-96 + & 0.0322489124_wp, 0.0520740600_wp, 0.0751163571_wp, 0.1013758036_wp, & ! 97-100 + & 0.1308523996_wp, 0.1635461451_wp, 0.1994570401_wp] ! 101-103 + + !> Empirical atomic radii for calculation of the coordination number + real(wp), parameter :: ceh_cov_radii(max_elem) = 0.5 * [& + & 2.4040551903_wp, 1.8947380542_wp, 3.4227634078_wp, 3.5225408137_wp, & ! 1-4 + & 3.6150631704_wp, 2.8649682108_wp, 2.4695867541_wp, 2.3533691180_wp, & ! 5-8 + & 2.4992147462_wp, 3.3390521781_wp, 4.4665909451_wp, 4.3877250907_wp, & ! 9-12 + & 4.6647077385_wp, 4.2086223530_wp, 4.4750280107_wp, 4.2847281423_wp, & ! 13-16 + & 3.8560304959_wp, 3.9017061017_wp, 5.2392192639_wp, 5.1872031383_wp, & ! 17-20 + & 5.6698338669_wp, 4.7977447316_wp, 4.5861091144_wp, 4.6297520548_wp, & ! 21-24 + & 4.3156951613_wp, 4.0198277420_wp, 4.2368476457_wp, 4.2804501894_wp, & ! 25-28 + & 3.7106325558_wp, 3.9338789689_wp, 4.6890656513_wp, 4.3914474133_wp, & ! 29-32 + & 4.8305138771_wp, 4.5234214298_wp, 4.2953425631_wp, 4.1463855171_wp, & ! 33-36 + & 5.4646907443_wp, 5.9245671473_wp, 5.6482501066_wp, 5.4206701211_wp, & ! 37-40 + & 5.0914446806_wp, 4.9547118756_wp, 4.7560109429_wp, 4.4628560808_wp, & ! 41-44 + & 4.5224914695_wp, 4.2251916534_wp, 3.9110698488_wp, 4.5677637406_wp, & ! 45-48 + & 5.5315121057_wp, 4.9785372098_wp, 5.2144462735_wp, 5.0623069704_wp, & ! 49-52 + & 4.9304049014_wp, 4.1155402329_wp, 5.9110572848_wp, 5.5478044574_wp, & ! 53-56 + & 5.7948986136_wp, 5.2692712122_wp, 5.5270787388_wp, 5.7379529771_wp, & ! 57-60 + & 5.9018939273_wp, 6.0189015892_wp, 6.0889759630_wp, 6.1121170485_wp, & ! 61-64 + & 6.0883248458_wp, 6.0175993550_wp, 5.8999405759_wp, 5.7353485087_wp, & ! 65-68 + & 5.5238231532_wp, 5.2653645096_wp, 4.9599725777_wp, 4.8784195370_wp, & ! 69-72 + & 5.6188905210_wp, 5.0560398438_wp, 4.4541146688_wp, 4.4499347179_wp, & ! 73-76 + & 4.7852969991_wp, 4.4148540875_wp, 4.0416460175_wp, 5.0533987752_wp, & ! 77-80 + & 4.6572211182_wp, 4.8001161773_wp, 5.0989704974_wp, 5.1523321147_wp, & ! 81-84 + & 4.8320368306_wp, 4.9114720970_wp, 5.6081911873_wp, 5.4940127402_wp, & ! 85-88 + & 7.0543206078_wp, 6.5470179170_wp, 6.0976511257_wp, 5.7062202339_wp, & ! 89-92 + & 5.3727252415_wp, 5.0971661486_wp, 4.8795429552_wp, 4.7198556612_wp, & ! 93-96 + & 4.6181042667_wp, 4.5742887717_wp, 4.5884091762_wp, 4.6604654801_wp, & ! 97-100 + & 4.7904576835_wp, 4.9783857864_wp, 5.2242497887_wp] ! 101-103 + + !> Empirical Pauling EN normalized to EN(F)=1 as start values !> Used for EN-scaled Coordination number in CEH - real(wp), parameter :: pauling_en_ceh(max_elem) = (1d0/3.98d0) * [ & - & 2.200_wp, 3.100_wp, & - & 1.700_wp, 1.800_wp, 2.050_wp, 2.550_wp, 3.040_wp, 3.440_wp, 3.980_wp, 4.400_wp, & ! Li-Ne - & 1.500_wp, 1.730_wp, 1.850_wp, 1.980_wp, 2.210_wp, 2.760_wp, 3.200_wp, 3.500_wp, & ! Na-Ar - & 1.620_wp, 1.680_wp, & ! K,Ca - & 1.780_wp, 1.840_wp, 1.980_wp, 1.850_wp, 2.020_wp, & ! Sc- - & 2.000_wp, 2.090_wp, 2.200_wp, 2.110_wp, 1.730_wp, & ! -Zn - & 1.830_wp, 2.050_wp, 2.100_wp, 2.460_wp, 3.020_wp, 3.230_wp, & ! Ga-Kr - & 1.600_wp, 1.650_wp, & ! Rb,Sr - & 1.850_wp, 1.780_wp, 1.940_wp, 1.850_wp, 2.090_wp, & ! Y- - & 2.140_wp, 2.460_wp, 2.800_wp, 2.410_wp, 1.740_wp, & ! -Cd - & 1.880_wp, 1.910_wp, 2.020_wp, 2.080_wp, 2.580_wp, 3.050_wp, & ! In-Xe - & 1.450_wp, 1.580_wp, & ! Cs,Ba - & 1.730_wp, 1.650_wp, 1.650_wp, 1.650_wp, 1.650_wp, 1.650_wp, 1.650_wp, & ! La-Eu - & 1.650_wp, 1.650_wp, 1.650_wp, 1.650_wp, 1.650_wp, 1.650_wp, 1.650_wp, & ! Gd-Yb - & 1.650_wp, 1.750_wp, 1.920_wp, 2.030_wp, 2.050_wp, & ! Lu- - & 2.350_wp, 2.450_wp, 2.780_wp, 2.530_wp, 1.600_wp, & ! Hg- - & 1.650_wp, 2.270_wp, 2.040_wp, 2.040_wp, 2.230_wp, 2.300_wp ] ! Tl-Rn - - !> Angular momentum-specific scaling factors for H0 # MM/TF, Jan 10, 2024 - real(wp), parameter :: kll(1:3) = [0.6594_wp, 0.8077_wp, 1.1344_wp] + real(wp), parameter :: pauling_en_ceh(max_elem) = (1d0/3.98d0) * [& + & 1.9435211923_wp, 3.6116085622_wp, 2.4630915335_wp, 2.0658837656_wp, & ! 1-4 + & 2.3619778807_wp, 2.9484294262_wp, 3.8753937411_wp, 4.6235054741_wp, & ! 5-8 + & 3.9800000000_wp, 3.6615073276_wp, 2.3578254072_wp, 2.4225832022_wp, & ! 9-12 + & 2.1120078826_wp, 2.4607564741_wp, 2.7410779326_wp, 3.3517034720_wp, & ! 13-16 + & 4.1093492601_wp, 3.7979559518_wp, 2.4147937668_wp, 2.1974781961_wp, & ! 17-20 + & 2.1128960348_wp, 2.3993988439_wp, 2.6122720364_wp, 2.0915846800_wp, & ! 21-24 + & 2.5054632371_wp, 3.3721970712_wp, 2.7766991529_wp, 3.0232154392_wp, & ! 25-28 + & 3.2015022468_wp, 2.7135609794_wp, 2.0771853881_wp, 2.5529198911_wp, & ! 29-32 + & 2.7315021736_wp, 3.3166077566_wp, 4.0540213414_wp, 3.3533770560_wp, & ! 33-36 + & 2.7281582909_wp, 2.2609009562_wp, 2.2540471516_wp, 2.2653753348_wp, & ! 37-40 + & 2.5842800981_wp, 2.1508819371_wp, 2.7693219880_wp, 3.0179026228_wp, & ! 41-44 + & 3.2279256063_wp, 3.6606062056_wp, 3.6748385722_wp, 2.6031649837_wp, & ! 45-48 + & 1.9301205946_wp, 2.4861062492_wp, 2.6447840966_wp, 3.2456229156_wp, & ! 49-52 + & 3.7831065186_wp, 4.3242426632_wp, 2.8372704556_wp, 2.7274387249_wp, & ! 53-56 + & 2.2647941586_wp, 2.4969001529_wp, 2.4447666833_wp, 2.4012383066_wp, & ! 57-60 + & 2.3663150226_wp, 2.3399968315_wp, 2.3222837332_wp, 2.3131757278_wp, & ! 61-64 + & 2.3126728152_wp, 2.3207749954_wp, 2.3374822684_wp, 2.3627946343_wp, & ! 65-68 + & 2.3967120930_wp, 2.4392346445_wp, 2.4903622888_wp, 2.4502060958_wp, & ! 69-72 + & 2.3364159315_wp, 2.4167832435_wp, 2.8091245086_wp, 2.9876741666_wp, & ! 73-76 + & 2.6173344873_wp, 3.5705156606_wp, 3.5497522101_wp, 1.8146455761_wp, & ! 77-80 + & 2.9211076716_wp, 3.1182156253_wp, 2.7394661670_wp, 3.2420409515_wp, & ! 81-84 + & 4.4238424833_wp, 3.7545504524_wp, 3.5942173046_wp, 2.5050207941_wp, & ! 85-88 + & 1.7674300866_wp, 2.2358342835_wp, 2.6360616126_wp, 2.9681120739_wp, & ! 89-92 + & 3.2319856674_wp, 3.4276823931_wp, 3.5552022510_wp, 3.6145452411_wp, & ! 93-96 + & 3.6057113634_wp, 3.5287006179_wp, 3.3835130046_wp, 3.1701485235_wp, & ! 97-100 + & 2.8886071747_wp, 2.5388889580_wp, 2.1209938735_wp] ! 101-103 + + !> Angular momentum-specific scaling factors for H0 + real(wp), parameter :: kll(1:4) = [0.6379_wp, 0.9517_wp, 1.18_wp, 2.84_wp] + !> Conversion constant real(wp), parameter :: kt = 3.166808578545117e-06_wp @@ -445,7 +917,7 @@ subroutine new_ceh_calculator(calc, mol, error) !> Error handling type(error_type), allocatable, intent(out) :: error - ! Check if all atoms of mol%nat are supported (Z <= 86) + !> Check if all atoms of mol%nat are supported (Z <= 103) if (any(mol%num > max_elem)) then call fatal_error(error, "No support for elements with Z >" // format_string(max_elem, '(i0)') // ".") return @@ -455,6 +927,7 @@ subroutine new_ceh_calculator(calc, mol, error) call add_ncoord(calc, mol) call add_ncoord_en(calc, mol) call add_hamiltonian(calc, mol) + call add_coulomb(calc, mol) end subroutine new_ceh_calculator @@ -467,7 +940,7 @@ subroutine add_ceh_basis(calc, mol) integer :: isp, izp, ish, stat, ng, il integer, allocatable :: nsh_id(:) - integer :: ang_idx(0:2), ortho(max_shell) + integer :: ang_idx(0:3), ortho(max_shell) type(cgto_type), allocatable :: cgto(:, :) nsh_id = nshell(mol%num) @@ -487,12 +960,6 @@ subroutine add_ceh_basis(calc, mol) call slater_to_gauss(ng, principal_quantum_number(ish, izp), il, & & slater_exponent(ish, izp), cgto(ish, isp), .true., stat) end do - - do ish = 1, nsh_id(isp) - if (ortho(ish) > 0) then - call orthogonalize(cgto(ortho(ish), isp), cgto(ish, isp)) - end if - end do end do call new_basis(calc%bas, mol, nsh_id, cgto, 1.0_wp) @@ -532,6 +999,26 @@ subroutine add_hamiltonian(calc, mol) end subroutine add_hamiltonian + subroutine add_coulomb(calc, mol) + !> Instance of the xTB evaluator + type(xtb_calculator), intent(inout) :: calc + !> Molecular structure data + type(structure_type), intent(in) :: mol + + real(wp), allocatable :: hardness(:, :), hubbard_derivs(:, :) + type(effective_coulomb), allocatable :: es2 + + allocate(calc%coulomb) + allocate(es2) + call get_atomic_hardness(mol, calc%bas, hardness) + call new_effective_coulomb(es2, mol, gexp, hardness, arithmetic_average) + call move_alloc(es2, calc%coulomb%es2) + + allocate(calc%coulomb%es3) + call get_hubbard_derivs(mol, calc%bas, hubbard_derivs) + call new_onsite_thirdorder(calc%coulomb%es3, mol, hubbard_derivs) + + end subroutine add_coulomb pure function new_ceh_h0spec(mol) result(self) !> Molecular structure data @@ -663,9 +1150,9 @@ subroutine get_reference_occ(self, mol, bas, refocc) logical, allocatable :: valence(:,:) integer :: isp, izp, ish, il, mshell - integer :: ang_idx(0:2) + integer :: ang_idx(0:3) - allocate(valence(3, mol%nid)) + allocate(valence(4, mol%nid)) do isp = 1, mol%nid ang_idx = 0 izp = mol%num(isp) @@ -735,15 +1222,81 @@ subroutine get_diat_scale(self, mol, bas, ksig, kpi, kdel) izp = mol%num(isp) do jsp = 1, mol%nid jzp = mol%num(jsp) - ksig(isp, jsp) = 2.0_wp / (1.0_wp / p_ceh_h0k(1,izp) & - & + 1.0_wp / p_ceh_h0k(1,jzp) ) - kpi (isp, jsp) = 2.0_wp / (1.0_wp / p_ceh_h0k(2,izp) & - & + 1.0_wp / p_ceh_h0k(2,jzp) ) - kdel(isp, jsp) = 2.0_wp / (1.0_wp / p_ceh_h0k(3,izp) & - & + 1.0_wp / p_ceh_h0k(3,jzp) ) + ! Geometric mean + ksig(isp, jsp) = (p_ceh_h0k(1,izp) * p_ceh_h0k(1,jzp))**0.5_wp + kpi (isp, jsp) = (p_ceh_h0k(2,izp) * p_ceh_h0k(2,jzp))**0.5_wp + kdel(isp, jsp) = (p_ceh_h0k(3,izp) * p_ceh_h0k(3,jzp))**0.5_wp end do end do end subroutine get_diat_scale + + subroutine get_atomic_hardness(mol, bas, hardness) + !> Molecular structure data + type(structure_type), intent(in) :: mol + !> Basis set information + type(basis_type), intent(in) :: bas + !> Atom resolved hardness parameters + real(wp), allocatable, intent(out) :: hardness(:, :) + + integer :: isp, izp + + allocate(hardness(1, mol%nid)) + hardness(:, :) = 0.0_wp + do isp = 1, mol%nid + izp = mol%num(isp) + hardness(1, isp) = p_ceh_hubbard(izp) + end do + end subroutine get_atomic_hardness + + + subroutine get_hubbard_derivs(mol, bas, hubbard_derivs) + !> Molecular structure data + type(structure_type), intent(in) :: mol + !> Basis set information + type(basis_type), intent(in) :: bas + !> Atom resolved Hubbard derivatives + real(wp), allocatable, intent(out) :: hubbard_derivs(:, :) + + integer :: isp, izp + + ! no shell-resolution for the third order term + allocate(hubbard_derivs(1, mol%nid)) + hubbard_derivs(:, :) = 0.0_wp + do isp = 1, mol%nid + izp = mol%num(isp) + hubbard_derivs(1, isp) = p_ceh_hubbard_derivs(izp) + end do + end subroutine get_hubbard_derivs + + + !> Build effective charges from the electronegativity-weighted CN + subroutine get_effective_qat(mol, bas, cn_en, qat) + !> Molecular structure data + type(structure_type), intent(in) :: mol + !> Basis set information + type(basis_type), intent(in) :: bas + !> Electronegativity weighted CN, shape: [nat] + real(wp), intent(in) :: cn_en(:) + !> Effective atomic charges, shape: [nat, spin] + real(wp), intent(out) :: qat(:, :) + + integer :: iat, isp, izp, ispin + + qat(:, :) = 0.0_wp + + do ispin = 1, size(qat, 2) + do iat = 1, size(qat, 1) + isp = mol%id(iat) + izp = mol%num(isp) + + qat(iat, ispin) = p_ceh_en_to_q(izp)*cn_en(iat) & + & + p_ceh_total_to_q * mol%charge/dble(mol%nat) + end do + end do + + end subroutine get_effective_qat + + end module tblite_ceh_ceh diff --git a/src/tblite/ceh/singlepoint.f90 b/src/tblite/ceh/singlepoint.f90 index 88581e8a..24b9db08 100644 --- a/src/tblite/ceh/singlepoint.f90 +++ b/src/tblite/ceh/singlepoint.f90 @@ -33,12 +33,13 @@ module tblite_ceh_singlepoint use tblite_wavefunction_mulliken, only: get_mulliken_shell_charges, & & get_mulliken_atomic_multipoles use tblite_scf_iterator, only: get_density, get_qat_from_qsh - use tblite_scf, only: new_potential, potential_type ! Potential for external field + use tblite_scf, only: new_potential, potential_type use tblite_container, only : container_cache use tblite_scf_potential, only: add_pot_to_h1 use tblite_scf_solver, only : solver_type use tblite_blas, only : gemv use tblite_ceh_h0, only : get_hamiltonian, get_scaled_selfenergy, get_occupation + use tblite_ceh_ceh, only : get_effective_qat use tblite_xtb_spec, only : tb_h0spec use tblite_xtb_calculator, only : xtb_calculator use tblite_timer, only : timer_type, format_time @@ -54,7 +55,7 @@ module tblite_ceh_singlepoint character(len=25), parameter :: & label_cutoff = "integral cutoff", & label_charges = "CEH atomic charges", & - label_dipole = "CEH molecular dipole moment / a.u." + label_dipole = "CEH mol. dip. mom. / a.u." contains @@ -86,8 +87,8 @@ subroutine ceh_singlepoint(ctx, calc, mol, error, wfn, accuracy, verbosity) type(adjacency_list) :: list !> Potential type type(potential_type) :: pot - !> Restart data for interaction containers - type(container_cache) :: icache + !> Restart data for interaction containers and coulomb + type(container_cache) :: icache, ccache !> Timer type(timer_type) :: timer real(wp) :: ttime @@ -168,14 +169,27 @@ subroutine ceh_singlepoint(ctx, calc, mol, error, wfn, accuracy, verbosity) call get_hamiltonian(mol, lattr, list, calc%bas, calc%h0, selfenergy, & & ints%overlap, ints%overlap_diat, ints%dipole, ints%hamiltonian) - ! Get initial potential + ! Get initial potential for external fields and Coulomb call new_potential(pot, mol, calc%bas, wfn%nspin) ! Set potential to zero call pot%reset + ! Add potential due to external field if (allocated(calc%interactions)) then + call timer%push("interactions") call calc%interactions%update(mol, icache) call calc%interactions%get_potential(mol, icache, wfn, pot) + call timer%pop endif + ! Add potential due to Coulomb + if (allocated(calc%coulomb)) then + call timer%push("coulomb") + ! Use electronegativity-weighted CN as 0th-order charge guess + call get_effective_qat(mol, calc%bas, cn_en, wfn%qat) + + call calc%coulomb%update(mol, ccache) + call calc%coulomb%get_potential(mol, ccache, wfn, pot) + call timer%pop + end if ! Add effective Hamiltonian to wavefunction call add_pot_to_h1(calc%bas, ints, pot, wfn%coeff) diff --git a/src/tblite/ncoord/erf.f90 b/src/tblite/ncoord/erf.f90 index 19279b4f..82b1fd63 100644 --- a/src/tblite/ncoord/erf.f90 +++ b/src/tblite/ncoord/erf.f90 @@ -40,7 +40,7 @@ module tblite_ncoord_erf end type erf_ncoord_type !> Steepness of counting function (CEH) - real(wp), parameter :: default_kcn = 2.60_wp + real(wp), parameter :: default_kcn = 3.15_wp real(wp), parameter :: default_cutoff = 25.0_wp diff --git a/src/tblite/ncoord/erf_en.f90 b/src/tblite/ncoord/erf_en.f90 index 07c6cca9..faa7030c 100644 --- a/src/tblite/ncoord/erf_en.f90 +++ b/src/tblite/ncoord/erf_en.f90 @@ -42,7 +42,7 @@ module tblite_ncoord_erf_en end type erf_en_ncoord_type !> Steepness of counting function (CEH) - real(wp), parameter :: default_kcn = 2.60_wp + real(wp), parameter :: default_kcn = 2.65_wp real(wp), parameter :: default_cutoff = 25.0_wp diff --git a/src/tblite/wavefunction/type.f90 b/src/tblite/wavefunction/type.f90 index 8b3d8cc5..a6280a69 100644 --- a/src/tblite/wavefunction/type.f90 +++ b/src/tblite/wavefunction/type.f90 @@ -145,5 +145,4 @@ subroutine get_alpha_beta_occupation(nocc, nuhf, nalp, nbet) nbet = ntmp / 2 end subroutine get_alpha_beta_occupation - end module tblite_wavefunction_type diff --git a/test/unit/test_ceh.f90 b/test/unit/test_ceh.f90 index d2eab8ab..2b30df1b 100644 --- a/test/unit/test_ceh.f90 +++ b/test/unit/test_ceh.f90 @@ -48,7 +48,7 @@ module test_ceh public :: collect_ceh - real(wp), parameter :: kt = 5000.0_wp * 3.166808578545117e-06_wp + real(wp), parameter :: kt = 4000.0_wp * 3.166808578545117e-06_wp real(wp), parameter :: thr2 = 1.0e2_wp*sqrt(epsilon(1.0_wp)) contains @@ -64,6 +64,7 @@ subroutine collect_ceh(testsuite) new_unittest("scaled-selfenergy-LiH", test_scaled_selfenergy_lih), & new_unittest("scaled-selfenergy-S2", test_scaled_selfenergy_s2), & new_unittest("scaled-selfenergy-SiH4", test_scaled_selfenergy_sih4), & + new_unittest("scaled-selfenergy-AcCl6", test_scaled_selfenergy_accl6), & new_unittest("hamiltonian-H2", test_hamiltonian_h2), & new_unittest("hamiltonian-LiH", test_hamiltonian_lih), & new_unittest("hamiltonian-S2", test_hamiltonian_s2), & @@ -74,10 +75,14 @@ subroutine collect_ceh(testsuite) new_unittest("overlap_diat-SiH4", test_overlap_diat_sih4), & new_unittest("q-mol-h2", test_q_h2), & new_unittest("q-mol-lih", test_q_lih), & - new_unittest("q-mol-1", test_q_mb01), & - new_unittest("q-mol-2", test_q_mb02), & - new_unittest("q-mol-3", test_q_mb03), & - new_unittest("q-mol-4", test_q_mb04), & + new_unittest("q-mol-sih4", test_q_sih4), & + new_unittest("q-mol-cecl3", test_q_cecl3), & + new_unittest("q-mol-accl6", test_q_accl6), & + new_unittest("q-mol-panp", test_q_panp), & + new_unittest("q-mol-mb01", test_q_mb01), & + new_unittest("q-mol-mb02", test_q_mb02), & + new_unittest("q-mol-mb03", test_q_mb03), & + new_unittest("q-mol-mb04", test_q_mb04), & new_unittest("q-chrgd-efield-mol", test_q_ef_chrg_mb01), & new_unittest("d-mol", test_d_mb01), & new_unittest("d-field-mol", test_d_field_mb04), & @@ -86,35 +91,163 @@ subroutine collect_ceh(testsuite) end subroutine collect_ceh - + !> Testing on the CEH basis subroutine make_basis(bas, mol, ng) type(basis_type), intent(out) :: bas type(structure_type), intent(in) :: mol integer, intent(in) :: ng - integer, parameter :: nsh(20) = [& - & 1, 2, 2, 2, 2, 2, 2, 2, 2, 3, 2, 3, 3, 3, 3, 3, 3, 3, 2, 3] - integer, parameter :: lsh(3, 20) = reshape([& - & 0, 0, 0, 0, 1, 0, 0, 1, 0, 0, 1, 0, 0, 1, 0, 0, 1, 0, 0, 1, 0, & - & 0, 1, 0, 0, 1, 0, 0, 1, 2, 0, 1, 0, 0, 1, 2, 0, 1, 2, 0, 1, 2, & - & 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 2, 0, 1, 0, 0, 1, 2], & - & shape(lsh)) - integer, parameter :: pqn(3, 20) = reshape([& - & 1, 0, 0, 1, 2, 0, 2, 2, 0, 2, 2, 0, 2, 2, 0, 2, 2, 0, 2, 2, 0, & - & 2, 2, 0, 2, 2, 0, 2, 2, 3, 3, 3, 0, 3, 3, 3, 3, 3, 3, 3, 3, 3, & - & 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 0, 4, 4, 3], & - & shape(pqn)) - real(wp), parameter :: zeta(3, 20) = reshape([& - & 1.230000_wp, 0.000000_wp, 0.000000_wp, 1.669667_wp, 1.500000_wp, 0.000000_wp, & - & 0.750060_wp, 0.557848_wp, 0.000000_wp, 1.034720_wp, 0.949332_wp, 0.000000_wp, & - & 1.479444_wp, 1.479805_wp, 0.000000_wp, 2.096432_wp, 1.800000_wp, 0.000000_wp, & - & 2.339881_wp, 2.014332_wp, 0.000000_wp, 2.439742_wp, 2.137023_wp, 0.000000_wp, & - & 2.416361_wp, 2.308399_wp, 0.000000_wp, 3.084104_wp, 2.312051_wp, 2.815609_wp, & - & 0.763787_wp, 0.573553_wp, 0.000000_wp, 1.184203_wp, 0.717769_wp, 1.300000_wp, & - & 1.352531_wp, 1.391201_wp, 1.000000_wp, 1.773917_wp, 1.718996_wp, 1.250000_wp, & - & 1.816945_wp, 1.903247_wp, 1.167533_wp, 1.981333_wp, 2.025643_wp, 1.702555_wp, & - & 2.485265_wp, 2.199650_wp, 2.476089_wp, 2.329679_wp, 2.149419_wp, 1.950531_wp, & - & 0.875961_wp, 0.631694_wp, 0.000000_wp, 1.267130_wp, 0.786247_wp, 1.380000_wp],& + integer, parameter :: nsh(103) = [& + & 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 2, 3, & ! 1-20 + & 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, 3, 3, 3, 3, 3, 3, 2, 3, 3, 3, & ! 21-40 + & 3, 3, 3, 3, 3, 3, 3, 2, 3, 3, 3, 3, 3, 3, 2, 3, 3, 3, 3, 3, & ! 41-60 + & 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, & ! 61-80 + & 3, 3, 3, 3, 3, 3, 2, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & ! 81-100 + & 4, 4, 4] + integer, parameter :: lsh(4, 103) = reshape([& + & 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, & ! 1-6 + & 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 2, 0, & ! 7-12 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 13-18 + & 0, 1, 0, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 19-24 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 0, 0, & ! 25-30 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 31-36 + & 0, 1, 0, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 37-42 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 0, 0, & ! 43-48 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 49-54 + & 0, 1, 0, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 55-60 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 61-66 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 67-72 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 73-78 + & 0, 1, 2, 0, 0, 1, 0, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 2, 0, & ! 79-84 + & 0, 1, 2, 0, 0, 1, 2, 0, 0, 1, 0, 0, 0, 1, 2, 0, 0, 1, 2, 3, 0, 1, 2, 3, & ! 85-90 + & 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 3, & ! 91-96 + & 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 3, & ! 97-102 + & 0, 1, 2, 3], shape(lsh)) + + integer, parameter :: pqn(4, 103) = reshape([& + & 1, 0, 0, 0, 1, 0, 0, 0, 2, 2, 0, 0, 2, 2, 0, 0, 2, 2, 0, 0, 2, 2, 0, 0, & ! 1-6 + & 2, 2, 0, 0, 2, 2, 0, 0, 2, 2, 0, 0, 2, 2, 0, 0, 3, 3, 0, 0, 3, 3, 3, 0, & ! 7-12 + & 3, 3, 3, 0, 3, 3, 3, 0, 3, 3, 3, 0, 3, 3, 3, 0, 3, 3, 3, 0, 3, 3, 3, 0, & ! 13-18 + & 4, 4, 0, 0, 4, 4, 3, 0, 4, 4, 3, 0, 4, 4, 3, 0, 4, 4, 3, 0, 4, 4, 3, 0, & ! 19-24 + & 4, 4, 3, 0, 4, 4, 3, 0, 4, 4, 3, 0, 4, 4, 3, 0, 4, 4, 3, 0, 4, 4, 0, 0, & ! 25-30 + & 4, 4, 4, 0, 4, 4, 4, 0, 4, 4, 4, 0, 4, 4, 4, 0, 4, 4, 4, 0, 4, 4, 4, 0, & ! 31-36 + & 5, 5, 0, 0, 5, 5, 4, 0, 5, 5, 4, 0, 5, 5, 4, 0, 5, 5, 4, 0, 5, 5, 4, 0, & ! 37-42 + & 5, 5, 4, 0, 5, 5, 4, 0, 5, 5, 4, 0, 5, 5, 4, 0, 5, 5, 4, 0, 5, 5, 0, 0, & ! 43-48 + & 5, 5, 5, 0, 5, 5, 5, 0, 5, 5, 5, 0, 5, 5, 5, 0, 5, 5, 5, 0, 5, 5, 5, 0, & ! 49-54 + & 6, 6, 0, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, & ! 55-60 + & 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, & ! 61-66 + & 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, & ! 67-72 + & 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, & ! 73-78 + & 6, 6, 5, 0, 6, 6, 0, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 5, 0, & ! 79-84 + & 6, 6, 5, 0, 6, 6, 5, 0, 6, 6, 0, 0, 6, 6, 5, 0, 6, 6, 5, 5, 6, 6, 5, 5, & ! 85-90 + & 6, 6, 5, 5, 6, 6, 5, 5, 6, 6, 5, 5, 6, 6, 5, 5, 6, 6, 5, 5, 6, 6, 5, 5, & ! 91-96 + & 6, 6, 5, 5, 6, 6, 5, 5, 6, 6, 5, 5, 6, 6, 5, 5, 6, 6, 5, 5, 6, 6, 5, 5, & ! 97-102 + & 6, 6, 5, 5], shape(pqn)) + + real(wp), parameter :: zeta(4, 103) = reshape([& + & 1.23363166_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & ! 1 + & 2.27004605_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & ! 2 + & 0.86185456_wp, 1.42017184_wp, 0.00000000_wp, 0.00000000_wp, & ! 3 + & 1.76817995_wp, 1.44095844_wp, 0.00000000_wp, 0.00000000_wp, & ! 4 + & 2.06339837_wp, 1.52051807_wp, 0.00000000_wp, 0.00000000_wp, & ! 5 + & 2.56058582_wp, 1.86484737_wp, 0.00000000_wp, 0.00000000_wp, & ! 6 + & 2.71233631_wp, 2.19848968_wp, 0.00000000_wp, 0.00000000_wp, & ! 7 + & 3.21585650_wp, 2.41309737_wp, 0.00000000_wp, 0.00000000_wp, & ! 8 + & 3.82146807_wp, 2.63063636_wp, 0.00000000_wp, 0.00000000_wp, & ! 9 + & 4.62721228_wp, 2.53599954_wp, 0.00000000_wp, 0.00000000_wp, & ! 10 + & 0.93221172_wp, 1.55333839_wp, 0.00000000_wp, 0.00000000_wp, & ! 11 + & 1.77220557_wp, 1.59942632_wp, 2.98596647_wp, 0.00000000_wp, & ! 12 + & 2.26040231_wp, 1.78718151_wp, 2.00990188_wp, 0.00000000_wp, & ! 13 + & 1.85259089_wp, 1.81733349_wp, 1.65269988_wp, 0.00000000_wp, & ! 14 + & 2.65701241_wp, 2.03189759_wp, 2.03883661_wp, 0.00000000_wp, & ! 15 + & 2.60609998_wp, 2.16530440_wp, 2.41888232_wp, 0.00000000_wp, & ! 16 + & 2.78818934_wp, 2.24732894_wp, 1.99081182_wp, 0.00000000_wp, & ! 17 + & 2.55424399_wp, 2.20946190_wp, 1.93619550_wp, 0.00000000_wp, & ! 18 + & 1.73713827_wp, 1.33788617_wp, 0.00000000_wp, 0.00000000_wp, & ! 19 + & 2.47982574_wp, 1.07250770_wp, 2.11920764_wp, 0.00000000_wp, & ! 20 + & 2.22449249_wp, 1.55418319_wp, 2.00953578_wp, 0.00000000_wp, & ! 21 + & 2.58879616_wp, 0.99441077_wp, 1.88561781_wp, 0.00000000_wp, & ! 22 + & 3.04370654_wp, 4.03007600_wp, 1.66329169_wp, 0.00000000_wp, & ! 23 + & 2.25012727_wp, 2.70681556_wp, 1.67501904_wp, 0.00000000_wp, & ! 24 + & 2.20605319_wp, 2.82019792_wp, 1.86102254_wp, 0.00000000_wp, & ! 25 + & 1.57297015_wp, 1.98621494_wp, 2.83790684_wp, 0.00000000_wp, & ! 26 + & 1.80826602_wp, 1.73675835_wp, 2.79767448_wp, 0.00000000_wp, & ! 27 + & 2.00758945_wp, 2.25075692_wp, 2.98291663_wp, 0.00000000_wp, & ! 28 + & 2.18159986_wp, 2.38459096_wp, 3.09502522_wp, 0.00000000_wp, & ! 29 + & 2.26376756_wp, 2.20362977_wp, 0.00000000_wp, 0.00000000_wp, & ! 30 + & 2.63822153_wp, 2.06752328_wp, 2.11361643_wp, 0.00000000_wp, & ! 31 + & 2.52891955_wp, 2.19441794_wp, 1.77661998_wp, 0.00000000_wp, & ! 32 + & 3.55667605_wp, 2.42075463_wp, 1.46579772_wp, 0.00000000_wp, & ! 33 + & 2.89652631_wp, 2.45421858_wp, 2.27883625_wp, 0.00000000_wp, & ! 34 + & 3.28921099_wp, 2.56526915_wp, 1.64501640_wp, 0.00000000_wp, & ! 35 + & 5.20988189_wp, 2.84336725_wp, 2.75838814_wp, 0.00000000_wp, & ! 36 + & 1.26972917_wp, 1.88730596_wp, 0.00000000_wp, 0.00000000_wp, & ! 37 + & 1.86880714_wp, 1.78546342_wp, 2.16012236_wp, 0.00000000_wp, & ! 38 + & 0.92001877_wp, 1.45732462_wp, 2.22901395_wp, 0.00000000_wp, & ! 39 + & 6.50647305_wp, 1.43202338_wp, 2.11971490_wp, 0.00000000_wp, & ! 40 + & 2.10973371_wp, 2.79944781_wp, 2.01897369_wp, 0.00000000_wp, & ! 41 + & 2.58413333_wp, 3.02795359_wp, 2.08733665_wp, 0.00000000_wp, & ! 42 + & 2.62141555_wp, 3.13487625_wp, 2.13259872_wp, 0.00000000_wp, & ! 43 + & 2.73984499_wp, 2.18167834_wp, 2.54609647_wp, 0.00000000_wp, & ! 44 + & 1.84057176_wp, 2.97482636_wp, 3.10693700_wp, 0.00000000_wp, & ! 45 + & 1.75622839_wp, 3.39424756_wp, 3.20265306_wp, 0.00000000_wp, & ! 46 + & 3.05018811_wp, 2.34951987_wp, 3.35332952_wp, 0.00000000_wp, & ! 47 + & 2.41999128_wp, 2.28892954_wp, 0.00000000_wp, 0.00000000_wp, & ! 48 + & 2.87813961_wp, 2.44659724_wp, 2.75773502_wp, 0.00000000_wp, & ! 49 + & 3.03823214_wp, 2.32082155_wp, 1.77513328_wp, 0.00000000_wp, & ! 50 + & 2.68750711_wp, 2.38565373_wp, 2.12596190_wp, 0.00000000_wp, & ! 51 + & 2.81071790_wp, 2.45274786_wp, 2.01871821_wp, 0.00000000_wp, & ! 52 + & 2.90686956_wp, 2.49377102_wp, 1.90073732_wp, 0.00000000_wp, & ! 53 + & 4.17531340_wp, 2.86937955_wp, 2.96894812_wp, 0.00000000_wp, & ! 54 + & 1.24299361_wp, 1.99142040_wp, 0.00000000_wp, 0.00000000_wp, & ! 55 + & 1.31400366_wp, 1.16438481_wp, 2.12759606_wp, 0.00000000_wp, & ! 56 + & 2.81737350_wp, 1.69863323_wp, 2.27369715_wp, 0.00000000_wp, & ! 57 + & 2.84503901_wp, 1.46018192_wp, 2.53498936_wp, 0.00000000_wp, & ! 58 + & 2.81697107_wp, 1.47545307_wp, 2.54350275_wp, 0.00000000_wp, & ! 59 + & 2.78890313_wp, 1.49072422_wp, 2.55201615_wp, 0.00000000_wp, & ! 60 + & 2.76083520_wp, 1.50599537_wp, 2.56052955_wp, 0.00000000_wp, & ! 61 + & 2.73276726_wp, 1.52126652_wp, 2.56904294_wp, 0.00000000_wp, & ! 62 + & 2.70469932_wp, 1.53653767_wp, 2.57755634_wp, 0.00000000_wp, & ! 63 + & 2.67663138_wp, 1.55180881_wp, 2.58606974_wp, 0.00000000_wp, & ! 64 + & 2.64856345_wp, 1.56707996_wp, 2.59458313_wp, 0.00000000_wp, & ! 65 + & 2.62049551_wp, 1.58235111_wp, 2.60309653_wp, 0.00000000_wp, & ! 66 + & 2.59242757_wp, 1.59762226_wp, 2.61160992_wp, 0.00000000_wp, & ! 67 + & 2.56435964_wp, 1.61289341_wp, 2.62012332_wp, 0.00000000_wp, & ! 68 + & 2.53629170_wp, 1.62816456_wp, 2.62863672_wp, 0.00000000_wp, & ! 69 + & 2.50822376_wp, 1.64343571_wp, 2.63715011_wp, 0.00000000_wp, & ! 70 + & 2.48015583_wp, 1.65870685_wp, 2.64566351_wp, 0.00000000_wp, & ! 71 + & 3.19537752_wp, 2.24853837_wp, 2.41492177_wp, 0.00000000_wp, & ! 72 + & 3.14122020_wp, 2.48723489_wp, 2.21933576_wp, 0.00000000_wp, & ! 73 + & 3.17661283_wp, 3.39538568_wp, 2.37502789_wp, 0.00000000_wp, & ! 74 + & 3.14538352_wp, 2.58361113_wp, 2.47139347_wp, 0.00000000_wp, & ! 75 + & 1.81565647_wp, 2.48106221_wp, 3.18585355_wp, 0.00000000_wp, & ! 76 + & 2.11798490_wp, 2.85857032_wp, 3.47048400_wp, 0.00000000_wp, & ! 77 + & 2.71241232_wp, 3.37886078_wp, 3.64124964_wp, 0.00000000_wp, & ! 78 + & 2.80572458_wp, 2.82570220_wp, 3.72064445_wp, 0.00000000_wp, & ! 79 + & 2.61951362_wp, 2.69607886_wp, 0.00000000_wp, 0.00000000_wp, & ! 80 + & 3.05383193_wp, 2.61683803_wp, 3.32179612_wp, 0.00000000_wp, & ! 81 + & 3.02135073_wp, 2.59250246_wp, 4.24674489_wp, 0.00000000_wp, & ! 82 + & 3.16405210_wp, 2.63238785_wp, 3.04625573_wp, 0.00000000_wp, & ! 83 + & 2.96133467_wp, 2.71388453_wp, 2.31022562_wp, 0.00000000_wp, & ! 84 + & 2.98240599_wp, 2.95960758_wp, 2.43778345_wp, 0.00000000_wp, & ! 85 + & 3.07936232_wp, 2.68589775_wp, 2.10311395_wp, 0.00000000_wp, & ! 86 + & 1.81913220_wp, 3.23064408_wp, 0.00000000_wp, 0.00000000_wp, & ! 87 + & 2.43263729_wp, 2.47485608_wp, 2.09113715_wp, 0.00000000_wp, & ! 88 + & 3.65108887_wp, 3.45440279_wp, 1.97314608_wp, 1.98901892_wp, & ! 89 + & 3.35816295_wp, 2.81245896_wp, 2.05947820_wp, 2.04247660_wp, & ! 90 + & 3.08262439_wp, 2.24936413_wp, 2.13696560_wp, 2.09705269_wp, & ! 91 + & 2.82447317_wp, 1.76511830_wp, 2.20560830_wp, 2.15274719_wp, & ! 92 + & 2.58370931_wp, 1.35972146_wp, 2.26540630_wp, 2.20956009_wp, & ! 93 + & 2.36033280_wp, 1.03317362_wp, 2.31635959_wp, 2.26749140_wp, & ! 94 + & 2.15434364_wp, 0.78547477_wp, 2.35846817_wp, 2.32654112_wp, & ! 95 + & 1.96574183_wp, 0.61662492_wp, 2.39173204_wp, 2.38670925_wp, & ! 96 + & 1.79452738_wp, 0.52662407_wp, 2.41615121_wp, 2.44799578_wp, & ! 97 + & 1.64070027_wp, 0.51547221_wp, 2.43172568_wp, 2.51040072_wp, & ! 98 + & 1.50426052_wp, 0.58316935_wp, 2.43845543_wp, 2.57392407_wp, & ! 99 + & 1.38520812_wp, 0.72971549_wp, 2.43634048_wp, 2.63856583_wp, & ! 100 + & 1.28354307_wp, 0.95511062_wp, 2.42538083_wp, 2.70432599_wp, & ! 101 + & 1.19926537_wp, 1.25935475_wp, 2.40557646_wp, 2.77120456_wp, & ! 102 + & 1.13237503_wp, 1.64244787_wp, 2.37692740_wp, 2.83920154_wp],& ! 103 & shape(zeta)) integer :: isp, izp, ish, stat @@ -363,7 +496,7 @@ subroutine test_scaled_selfenergy_h2(error) integer, parameter :: nsh = 2 real(wp), parameter :: scaled_selfenergy(nsh) = reshape([& - & -5.1041627058615E-01_wp, -5.1041627058615E-01_wp & + & -5.2057326046758E-01_wp, -5.2057326046758E-01_wp & &],shape(scaled_selfenergy)) type(structure_type) :: mol @@ -380,7 +513,7 @@ subroutine test_scaled_selfenergy_lih(error) integer, parameter :: nsh = 3 real(wp), parameter :: scaled_selfenergy(nsh) = reshape([& - & -3.7307764740843E-01_wp, -3.9446056938638E-01_wp, -3.3732801377653E-01_wp & + & -5.7614182696741E-02_wp, -1.3057703854461E-01_wp, -3.6985761349230E-01_wp & &],shape(scaled_selfenergy)) type(structure_type) :: mol @@ -397,8 +530,8 @@ subroutine test_scaled_selfenergy_s2(error) integer, parameter :: nsh = 6 real(wp), parameter :: scaled_selfenergy(nsh) = reshape([& - & -5.7642093144110E-01_wp, -5.3180811904793E-01_wp, -2.9175444046022E-01_wp, & - & -5.7642093144110E-01_wp, -5.3180811904793E-01_wp, -2.9175444046022E-01_wp & + & -6.9008304496671E-01_wp, -5.6274208401578E-01_wp, -5.7343694597688E-02_wp, & + & -6.9008304496671E-01_wp, -5.6274208401578E-01_wp, -5.7343694597688E-02_wp & &], shape(scaled_selfenergy)) type(structure_type) :: mol @@ -415,9 +548,9 @@ subroutine test_scaled_selfenergy_sih4(error) integer, parameter :: nsh = 7 real(wp), parameter :: scaled_selfenergy(nsh) = reshape([& - & -5.2140420559246E-01_wp, -4.8639401015524E-01_wp, -2.4597945091348E-01_wp, & - & -4.7036092200061E-01_wp, -4.7036092200061E-01_wp, -4.7036092200061E-01_wp, & - & -4.7036092200061E-01_wp], shape(scaled_selfenergy)) + & -7.0849504464403E-01_wp, -4.7605638972741E-01_wp, -1.8541704653682E-01_wp, & + & -4.8652644697198E-01_wp, -4.8652644697198E-01_wp, -4.8652644697198E-01_wp, & + & -4.8652644697198E-01_wp], shape(scaled_selfenergy)) type(structure_type) :: mol @@ -426,6 +559,29 @@ subroutine test_scaled_selfenergy_sih4(error) end subroutine test_scaled_selfenergy_sih4 + subroutine test_scaled_selfenergy_accl6(error) + + !> Error handling + type(error_type), allocatable, intent(out) :: error + + integer, parameter :: nsh = 22 + real(wp), parameter :: scaled_selfenergy(nsh) = reshape([& + & 2.73904391613233_wp , -4.2731759819762E-01_wp, -5.4115371441002E-01_wp, & + &-1.67143635735189E-02_wp, -4.3819259611367E-01_wp, -2.9082233002044E-01_wp, & + & 7.02743423215177E-02_wp, -4.3819425191345E-01_wp, -2.9084728314198E-01_wp, & + & 7.02681834728156E-02_wp, -4.3822006265352E-01_wp, -2.9084720659706E-01_wp, & + & 7.02683075671165E-02_wp, -4.3822174122876E-01_wp, -2.9085944552609E-01_wp, & + & 7.02652903250950E-02_wp, -4.3819504378374E-01_wp, -2.9083806237387E-01_wp, & + & 7.02704650332720E-02_wp, -4.3818833398193E-01_wp, -2.9082921173350E-01_wp, & + & 7.02726245699396E-02_wp], shape(scaled_selfenergy)) + + type(structure_type) :: mol + + call get_structure(mol, "f-block", "AcCl6") + call test_scaled_selfenergy_mol(error, mol, scaled_selfenergy) + + end subroutine test_scaled_selfenergy_accl6 + subroutine test_hamiltonian_h2(error) @@ -434,8 +590,8 @@ subroutine test_hamiltonian_h2(error) integer, parameter :: nao = 2 real(wp), parameter :: hamiltonian(nao, nao) = reshape([& - & -5.1041627058615E-01_wp, -3.9128731178966E-01_wp, -3.9128731178966E-01_wp, & - & -5.1041627058615E-01_wp],shape(hamiltonian)) + & -5.20573260467584E-01_wp, -5.12556505508839E-01_wp, -5.12556505508839E-01_wp, & + & -5.20573260467584E-01_wp],shape(hamiltonian)) type(structure_type) :: mol @@ -451,15 +607,15 @@ subroutine test_hamiltonian_lih(error) integer, parameter :: nao = 5 real(wp), parameter :: hamiltonian(nao, nao) = reshape([& - & -3.7307764740843E-01_wp, +0.0000000000000E+00_wp, +0.0000000000000E+00_wp, & - & +0.0000000000000E+00_wp, -1.7777739269090E-01_wp, +0.0000000000000E+00_wp, & - & -3.9446056938638E-01_wp, +0.0000000000000E+00_wp, +0.0000000000000E+00_wp, & - & +0.0000000000000E+00_wp, +0.0000000000000E+00_wp, +0.0000000000000E+00_wp, & - & -3.9446056938638E-01_wp, +0.0000000000000E+00_wp, -2.3777030579175E-01_wp, & - & +0.0000000000000E+00_wp, +0.0000000000000E+00_wp, +0.0000000000000E+00_wp, & - & -3.9446056938638E-01_wp, +0.0000000000000E+00_wp, -1.7777739269090E-01_wp, & - & +0.0000000000000E+00_wp, -2.3777030579175E-01_wp, +0.0000000000000E+00_wp, & - & -3.3732801377653E-01_wp],shape(hamiltonian)) + & -5.76141826967410E-02_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -1.64597683251088E-01_wp, 0.00000000000000E+00_wp, & + & -1.30577038544615E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -1.30577038544615E-01_wp, 0.00000000000000E+00_wp, -2.17667285277957E-01_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -1.30577038544615E-01_wp, 0.00000000000000E+00_wp, -1.64597683251088E-01_wp, & + & 0.00000000000000E+00_wp, -2.17667285277957E-01_wp, 0.00000000000000E+00_wp, & + & -3.69857613492308E-01_wp],shape(hamiltonian)) type(structure_type) :: mol @@ -475,114 +631,114 @@ subroutine test_hamiltonian_s2(error) integer, parameter :: nao = 18 real(wp), parameter :: hamiltonian(nao, nao) = reshape([& - & -5.76420931441104E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -1.83271745669283E-01_wp, 0.00000000000000E+00_wp, 2.26616745806055E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -2.17110905690164E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -5.31808119047928E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -1.15162264329086E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 2.16041799997000E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -5.31808119047928E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -2.26616745806056E-01_wp, 0.00000000000000E+00_wp, 2.69539012298359E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -1.87979773142995E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -5.31808119047928E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -1.15162264329086E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 2.16041799997000E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -2.91754440460222E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -1.68083970344050E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -2.91754440460222E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -2.16041799997000E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 2.33898771534709E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -2.91754440460222E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -2.17110905690164E-01_wp, 0.00000000000000E+00_wp, 1.87979773142995E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -7.58234352667724E-02_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -2.91754440460222E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -2.16041799997000E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 2.33898771534709E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -2.91754440460222E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -1.68083970344050E-01_wp,& - & -1.83271745669283E-01_wp, 0.00000000000000E+00_wp, -2.26616745806056E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -2.17110905690164E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -5.76420931441104E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -1.15162264329086E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -2.16041799997000E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -5.31808119047928E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 2.26616745806055E-01_wp, 0.00000000000000E+00_wp, 2.69539012298359E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 1.87979773142995E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -5.31808119047928E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -1.15162264329086E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -2.16041799997000E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -5.31808119047928E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -1.68083970344050E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -2.91754440460222E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 2.16041799997000E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 2.33898771534709E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -2.91754440460222E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -2.17110905690164E-01_wp, 0.00000000000000E+00_wp, -1.87979773142995E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -7.58234352667724E-02_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -2.91754440460222E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 2.16041799997000E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 2.33898771534709E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -2.91754440460222E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -1.68083970344050E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -2.91754440460222E-01_wp],& + & -6.90083044966714E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -1.08003200438262E-01_wp, 0.00000000000000E+00_wp, 2.54418424031753E-01_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -1.19476852196354E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -5.62742084015788E-01_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -1.36072924446956E-01_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 9.36704132556010E-02_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -5.62742084015788E-01_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -2.54418424031753E-01_wp, 0.00000000000000E+00_wp, 4.02200104061939E-01_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -1.56606945484210E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -5.62742084015788E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -1.36072924446956E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 9.36704132556010E-02_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -5.73436945976887E-02_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -5.31497588937989E-03_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -5.73436945976887E-02_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -9.36704132556010E-02_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 2.34814881206664E-02_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -5.73436945976887E-02_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -1.19476852196354E-01_wp, 0.00000000000000E+00_wp, 1.56606945484210E-01_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -2.50747597557354E-02_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -5.73436945976887E-02_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -9.36704132556010E-02_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 2.34814881206664E-02_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -5.73436945976887E-02_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -5.31497588937989E-03_wp, & + & -1.08003200438262E-01_wp, 0.00000000000000E+00_wp, -2.54418424031753E-01_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -1.19476852196354E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -6.90083044966714E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -1.36072924446956E-01_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -9.36704132556010E-02_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -5.62742084015788E-01_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 2.54418424031753E-01_wp, 0.00000000000000E+00_wp, 4.02200104061939E-01_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 1.56606945484210E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -5.62742084015788E-01_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -1.36072924446956E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -9.36704132556010E-02_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -5.62742084015788E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -5.31497588937989E-03_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -5.73436945976887E-02_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 9.36704132556010E-02_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 2.34814881206664E-02_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -5.73436945976887E-02_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -1.19476852196354E-01_wp, 0.00000000000000E+00_wp, -1.56606945484210E-01_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -2.50747597557354E-02_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -5.73436945976887E-02_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 9.36704132556010E-02_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 2.34814881206664E-02_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -5.73436945976887E-02_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -5.31497588937989E-03_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -5.73436945976887E-02_wp],& & shape(hamiltonian)) type(structure_type) :: mol @@ -599,63 +755,63 @@ subroutine test_hamiltonian_sih4(error) integer, parameter :: nao = 13 real(wp), parameter :: hamiltonian(nao, nao) = reshape([& - & -5.21404205592464E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -2.27618469762468E-01_wp, -2.27618469762468E-01_wp, -2.27618469762468E-01_wp,& - & -2.27618469762468E-01_wp, 0.00000000000000E+00_wp, -4.86394010155240E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -1.69547158488809E-01_wp, 1.69547158488809E-01_wp,& - & 1.69547158488809E-01_wp, -1.69547158488809E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -4.86394010155240E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 1.69547158488809E-01_wp,& - & 1.69547158488809E-01_wp, -1.69547158488809E-01_wp, -1.69547158488809E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -4.86394010155240E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -1.69547158488809E-01_wp, 1.69547158488809E-01_wp, -1.69547158488809E-01_wp,& - & 1.69547158488809E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -2.45979450913480E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -1.51464083636824E-01_wp, -1.51464083636824E-01_wp,& - & 1.51464083636824E-01_wp, 1.51464083636824E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -2.45979450913480E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 1.51464083636824E-01_wp,& - & -1.51464083636824E-01_wp, 1.51464083636824E-01_wp, -1.51464083636824E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -2.45979450913480E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -2.53371538867122E-17_wp, -2.53371538867122E-17_wp, -2.53371538867122E-17_wp,& - & -2.53371538867122E-17_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -2.45979450913480E-01_wp,& - & 0.00000000000000E+00_wp, 1.51464083636824E-01_wp, -1.51464083636824E-01_wp,& - & -1.51464083636824E-01_wp, 1.51464083636824E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -2.45979450913480E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -2.27618469762468E-01_wp, -1.69547158488809E-01_wp, 1.69547158488809E-01_wp,& - & -1.69547158488809E-01_wp, -1.51464083636824E-01_wp, 1.51464083636824E-01_wp,& - & -2.53371538867122E-17_wp, 1.51464083636824E-01_wp, 0.00000000000000E+00_wp,& - & -4.70360922000613E-01_wp, -3.36930718904659E-02_wp, -3.36930718904659E-02_wp,& - & -3.36930718904659E-02_wp, -2.27618469762468E-01_wp, 1.69547158488809E-01_wp,& - & 1.69547158488809E-01_wp, 1.69547158488809E-01_wp, -1.51464083636824E-01_wp,& - & -1.51464083636824E-01_wp, -2.53371538867122E-17_wp, -1.51464083636824E-01_wp,& - & 0.00000000000000E+00_wp, -3.36930718904659E-02_wp, -4.70360922000613E-01_wp,& - & -3.36930718904659E-02_wp, -3.36930718904659E-02_wp, -2.27618469762468E-01_wp,& - & 1.69547158488809E-01_wp, -1.69547158488809E-01_wp, -1.69547158488809E-01_wp,& - & 1.51464083636824E-01_wp, 1.51464083636824E-01_wp, -2.53371538867122E-17_wp,& - & -1.51464083636824E-01_wp, 0.00000000000000E+00_wp, -3.36930718904659E-02_wp,& - & -3.36930718904659E-02_wp, -4.70360922000613E-01_wp, -3.36930718904659E-02_wp,& - & -2.27618469762468E-01_wp, -1.69547158488809E-01_wp, -1.69547158488809E-01_wp,& - & 1.69547158488809E-01_wp, 1.51464083636824E-01_wp, -1.51464083636824E-01_wp,& - & -2.53371538867122E-17_wp, 1.51464083636824E-01_wp, 0.00000000000000E+00_wp,& - & -3.36930718904659E-02_wp, -3.36930718904659E-02_wp, -3.36930718904659E-02_wp,& - & -4.70360922000613E-01_wp],shape(hamiltonian)) + & -7.08495044644038E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -3.38605666294581E-01_wp, -3.38605666294581E-01_wp, -3.38605666294581E-01_wp, & + & -3.38605666294581E-01_wp, 0.00000000000000E+00_wp, -4.76056389727416E-01_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -2.31521047829169E-01_wp, 2.31521047829169E-01_wp, & + & 2.31521047829169E-01_wp, -2.31521047829169E-01_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -4.76056389727416E-01_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 2.31521047829169E-01_wp, & + & 2.31521047829169E-01_wp, -2.31521047829169E-01_wp, -2.31521047829169E-01_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -4.76056389727416E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -2.31521047829169E-01_wp, 2.31521047829169E-01_wp, -2.31521047829169E-01_wp, & + & 2.31521047829169E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -1.85417046536822E-01_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -1.59872557670323E-01_wp, -1.59872557670323E-01_wp, & + & 1.59872557670323E-01_wp, 1.59872557670323E-01_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -1.85417046536822E-01_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 1.59872557670323E-01_wp, & + & -1.59872557670323E-01_wp, 1.59872557670323E-01_wp, -1.59872557670323E-01_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -1.85417046536822E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -2.72825675197766E-17_wp, -2.72825675197766E-17_wp, -2.72825675197766E-17_wp, & + & -2.72825675197766E-17_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -1.85417046536822E-01_wp, & + & 0.00000000000000E+00_wp, 1.59872557670323E-01_wp, -1.59872557670323E-01_wp, & + & -1.59872557670323E-01_wp, 1.59872557670323E-01_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, -1.85417046536822E-01_wp, 0.00000000000000E+00_wp, & + & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, & + & -3.38605666294581E-01_wp, -2.31521047829169E-01_wp, 2.31521047829169E-01_wp, & + & -2.31521047829169E-01_wp, -1.59872557670323E-01_wp, 1.59872557670323E-01_wp, & + & -2.72825675197766E-17_wp, 1.59872557670323E-01_wp, 0.00000000000000E+00_wp, & + & -4.86526446971988E-01_wp, -4.43220553944223E-02_wp, -4.43220553944223E-02_wp, & + & -4.43220553944223E-02_wp, -3.38605666294581E-01_wp, 2.31521047829169E-01_wp, & + & 2.31521047829169E-01_wp, 2.31521047829169E-01_wp, -1.59872557670323E-01_wp, & + & -1.59872557670323E-01_wp, -2.72825675197766E-17_wp, -1.59872557670323E-01_wp, & + & 0.00000000000000E+00_wp, -4.43220553944223E-02_wp, -4.86526446971988E-01_wp, & + & -4.43220553944223E-02_wp, -4.43220553944223E-02_wp, -3.38605666294581E-01_wp, & + & 2.31521047829169E-01_wp, -2.31521047829169E-01_wp, -2.31521047829169E-01_wp, & + & 1.59872557670323E-01_wp, 1.59872557670323E-01_wp, -2.72825675197766E-17_wp, & + & -1.59872557670323E-01_wp, 0.00000000000000E+00_wp, -4.43220553944223E-02_wp, & + & -4.43220553944223E-02_wp, -4.86526446971988E-01_wp, -4.43220553944223E-02_wp, & + & -3.38605666294581E-01_wp, -2.31521047829169E-01_wp, -2.31521047829169E-01_wp, & + & 2.31521047829169E-01_wp, 1.59872557670323E-01_wp, -1.59872557670323E-01_wp, & + & -2.72825675197766E-17_wp, 1.59872557670323E-01_wp, 0.00000000000000E+00_wp, & + & -4.43220553944223E-02_wp, -4.43220553944223E-02_wp, -4.43220553944223E-02_wp, & + & -4.86526446971988E-01_wp],shape(hamiltonian)) type(structure_type) :: mol @@ -664,7 +820,6 @@ subroutine test_hamiltonian_sih4(error) end subroutine test_hamiltonian_sih4 - subroutine test_overlap_diat_h2(error) !> Error handling @@ -672,8 +827,8 @@ subroutine test_overlap_diat_h2(error) integer, parameter :: nao = 2 real(wp), parameter :: overlap_diat(nao, nao) = reshape([& - & +9.9999999988150E-01_wp, +1.1625785680539E+00_wp, +1.1625785680539E+00_wp, & - & +9.9999999988150E-01_wp],shape(overlap_diat)) + & 9.9999999988149E-01_wp, 1.5435023369101E+00_wp, 1.5435023369101E+00_wp,& + & 9.9999999988149E-01_wp],shape(overlap_diat)) type(structure_type) :: mol @@ -689,15 +844,15 @@ subroutine test_overlap_diat_lih(error) integer, parameter :: nao = 5 real(wp), parameter :: overlap_diat(nao, nao) = reshape([& - & +1.0000000000060E+00_wp, +0.0000000000000E+00_wp, +0.0000000000000E+00_wp, & - & +0.0000000000000E+00_wp, +7.5901642084662E-01_wp, +0.0000000000000E+00_wp, & - & +9.9999999992569E-01_wp, +0.0000000000000E+00_wp, +0.0000000000000E+00_wp, & - & +0.0000000000000E+00_wp, +0.0000000000000E+00_wp, +0.0000000000000E+00_wp, & - & +9.9999999992569E-01_wp, +0.0000000000000E+00_wp, +8.8587462290517E-01_wp, & - & +0.0000000000000E+00_wp, +0.0000000000000E+00_wp, +0.0000000000000E+00_wp, & - & +9.9999999992569E-01_wp, +0.0000000000000E+00_wp, +7.5901642084662E-01_wp, & - & +0.0000000000000E+00_wp, +8.8587462290517E-01_wp, +0.0000000000000E+00_wp, & - & +9.9999999988150E-01_wp],shape(overlap_diat)) + & 1.0000000000060E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 1.2072400803924E+00_wp, 0.0000000000000E+00_wp,& + & 9.9999999992569E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 9.9999999992569E-01_wp, 0.0000000000000E+00_wp, 1.0945054381789E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 9.9999999992569E-01_wp, 0.0000000000000E+00_wp, 1.2072400803924E+00_wp,& + & 0.0000000000000E+00_wp, 1.0945054381789E+00_wp, 0.0000000000000E+00_wp,& + & 9.9999999988149E-01_wp],shape(overlap_diat)) type(structure_type) :: mol @@ -713,114 +868,114 @@ subroutine test_overlap_diat_s2(error) integer, parameter :: nao = 18 real(wp), parameter :: overlap_diat(nao, nao) = reshape([& - & 9.99999999869332E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 4.82177377843569E-01_wp, 0.00000000000000E+00_wp, -5.57522941345255E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 5.57647999967445E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 9.99999999998060E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 2.68105145554947E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -5.40293316696089E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 9.99999999998060E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 5.57522941345255E-01_wp, 0.00000000000000E+00_wp, -6.27504126859521E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 4.70113723847041E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 9.99999999998060E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 2.68105145554947E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -5.40293316696089E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 9.99999999830205E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 5.07858359621690E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 9.99999999830205E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 5.40293316696089E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -7.06714900808214E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 9.99999999830205E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 5.57647999967445E-01_wp, 0.00000000000000E+00_wp, -4.70113723847041E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 2.29097190985218E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 9.99999999830205E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 5.40293316696089E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -7.06714900808214E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 9.99999999830206E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 5.07858359621690E-01_wp,& - & 4.82177377843569E-01_wp, 0.00000000000000E+00_wp, 5.57522941345255E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 5.57647999967445E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 9.99999999869332E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 2.68105145554947E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 5.40293316696089E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 9.99999999998060E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -5.57522941345255E-01_wp, 0.00000000000000E+00_wp, -6.27504126859521E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -4.70113723847041E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 9.99999999998060E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 2.68105145554947E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 5.40293316696089E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 9.99999999998060E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 5.07858359621690E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 9.99999999830205E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -5.40293316696089E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -7.06714900808214E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 9.99999999830205E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 5.57647999967445E-01_wp, 0.00000000000000E+00_wp, 4.70113723847041E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 2.29097190985218E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 9.99999999830205E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & -5.40293316696089E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, -7.06714900808214E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 9.99999999830205E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 5.07858359621690E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 9.99999999830206E-01_wp],& + & 9.9999999986933E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 2.4534808116926E-01_wp, 0.0000000000000E+00_wp, -5.1101098902195E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 3.5172654233339E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 9.9999999999806E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 2.5407518750216E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, -2.8345529314904E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 9.9999999999806E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 5.1101098902195E-01_wp, 0.0000000000000E+00_wp, -7.5098751105891E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 4.7390703316608E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 9.9999999999806E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 2.5407518750216E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, -2.8345529314904E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 9.9999999983021E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 7.8547726772879E-02_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 9.9999999983021E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 2.8345529314904E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, -3.4702274319026E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 9.9999999983021E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 3.5172654233339E-01_wp, 0.0000000000000E+00_wp, -4.7390703316608E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 3.7056901464493E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 9.9999999983021E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 2.8345529314904E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, -3.4702274319026E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 9.9999999983021E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 7.8547726772879E-02_wp,& + & 2.4534808116926E-01_wp, 0.0000000000000E+00_wp, 5.1101098902195E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 3.5172654233339E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 9.9999999986933E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 2.5407518750216E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 2.8345529314904E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 9.9999999999806E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & -5.1101098902195E-01_wp, 0.0000000000000E+00_wp, -7.5098751105891E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & -4.7390703316608E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 9.9999999999806E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 2.5407518750216E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 2.8345529314904E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 9.9999999999806E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 7.8547726772879E-02_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 9.9999999983021E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, -2.8345529314904E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, -3.4702274319026E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 9.9999999983021E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 3.5172654233339E-01_wp, 0.0000000000000E+00_wp, 4.7390703316608E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 3.7056901464493E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 9.9999999983021E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & -2.8345529314904E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, -3.4702274319026E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 9.9999999983021E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 7.8547726772879E-02_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 9.9999999983021E-01_wp],& & shape(overlap_diat)) type(structure_type) :: mol @@ -837,63 +992,63 @@ subroutine test_overlap_diat_sih4(error) integer, parameter :: nao = 13 real(wp), parameter :: overlap_diat(nao, nao) = reshape([& - & 9.99999999869332E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 6.96112958758842E-01_wp, 6.96112958758842E-01_wp, 6.96112958758842E-01_wp,& - & 6.96112958758842E-01_wp, 0.00000000000000E+00_wp, 9.99999999998060E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 4.83159007151425E-01_wp, -4.83159007151425E-01_wp,& - & -4.83159007151425E-01_wp, 4.83159007151425E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 9.99999999998060E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -4.83159007151425E-01_wp,& - & -4.83159007151425E-01_wp, 4.83159007151425E-01_wp, 4.83159007151425E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 9.99999999998060E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 4.83159007151425E-01_wp, -4.83159007151425E-01_wp, 4.83159007151425E-01_wp,& - & -4.83159007151425E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 9.99999999830206E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 4.71494037117879E-01_wp, 4.71494037117879E-01_wp,& - & -4.71494037117879E-01_wp, -4.71494037117879E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 9.99999999830206E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, -4.71494037117879E-01_wp,& - & 4.71494037117879E-01_wp, -4.71494037117879E-01_wp, 4.71494037117879E-01_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 9.99999999830205E-01_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 7.88722757783780E-17_wp, 7.88722757783780E-17_wp, 7.88722757783780E-17_wp,& - & 7.88722757783780E-17_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 9.99999999830206E-01_wp,& - & 0.00000000000000E+00_wp, -4.71494037117879E-01_wp, 4.71494037117879E-01_wp,& - & 4.71494037117879E-01_wp, -4.71494037117879E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 9.99999999830205E-01_wp, 0.00000000000000E+00_wp,& - & 0.00000000000000E+00_wp, 0.00000000000000E+00_wp, 0.00000000000000E+00_wp,& - & 6.96112958758842E-01_wp, 4.83159007151425E-01_wp, -4.83159007151425E-01_wp,& - & 4.83159007151425E-01_wp, 4.71494037117879E-01_wp, -4.71494037117879E-01_wp,& - & 7.88722757783780E-17_wp, -4.71494037117879E-01_wp, 0.00000000000000E+00_wp,& - & 9.99999999881495E-01_wp, 1.08632664733521E-01_wp, 1.08632664733521E-01_wp,& - & 1.08632664733521E-01_wp, 6.96112958758842E-01_wp, -4.83159007151425E-01_wp,& - & -4.83159007151425E-01_wp, -4.83159007151425E-01_wp, 4.71494037117879E-01_wp,& - & 4.71494037117879E-01_wp, 7.88722757783780E-17_wp, 4.71494037117879E-01_wp,& - & 0.00000000000000E+00_wp, 1.08632664733521E-01_wp, 9.99999999881495E-01_wp,& - & 1.08632664733521E-01_wp, 1.08632664733521E-01_wp, 6.96112958758842E-01_wp,& - & -4.83159007151425E-01_wp, 4.83159007151425E-01_wp, 4.83159007151425E-01_wp,& - & -4.71494037117879E-01_wp, -4.71494037117879E-01_wp, 7.88722757783780E-17_wp,& - & 4.71494037117879E-01_wp, 0.00000000000000E+00_wp, 1.08632664733521E-01_wp,& - & 1.08632664733521E-01_wp, 9.99999999881495E-01_wp, 1.08632664733521E-01_wp,& - & 6.96112958758842E-01_wp, 4.83159007151425E-01_wp, 4.83159007151425E-01_wp,& - & -4.83159007151425E-01_wp, -4.71494037117879E-01_wp, 4.71494037117879E-01_wp,& - & 7.88722757783780E-17_wp, -4.71494037117879E-01_wp, 0.00000000000000E+00_wp,& - & 1.08632664733521E-01_wp, 1.08632664733521E-01_wp, 1.08632664733521E-01_wp,& - & 9.99999999881495E-01_wp],shape(overlap_diat)) + & 9.9999999986933E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 8.8837412170621E-01_wp, 8.8837412170621E-01_wp, 8.8837412170621E-01_wp,& + & 8.8837412170621E-01_wp, 0.0000000000000E+00_wp, 9.9999999999806E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 6.0523565223965E-01_wp, -6.0523565223965E-01_wp,& + & -6.0523565223965E-01_wp, 6.0523565223965E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 9.9999999999806E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, -6.0523565223965E-01_wp,& + & -6.0523565223965E-01_wp, 6.0523565223965E-01_wp, 6.0523565223965E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 9.9999999999806E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 6.0523565223965E-01_wp, -6.0523565223965E-01_wp, 6.0523565223965E-01_wp,& + & -6.0523565223965E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 9.9999999983021E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 5.2351746131409E-01_wp, 5.2351746131409E-01_wp,& + & -5.2351746131409E-01_wp, -5.2351746131409E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 9.9999999983021E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, -5.2351746131409E-01_wp,& + & 5.2351746131409E-01_wp, -5.2351746131409E-01_wp, 5.2351746131409E-01_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 9.9999999983021E-01_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 8.9339288081803E-17_wp, 8.9339288081803E-17_wp, 8.9339288081803E-17_wp,& + & 8.9339288081803E-17_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 9.9999999983021E-01_wp,& + & 0.0000000000000E+00_wp, -5.2351746131409E-01_wp, 5.2351746131409E-01_wp,& + & 5.2351746131409E-01_wp, -5.2351746131409E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 9.9999999983021E-01_wp, 0.0000000000000E+00_wp,& + & 0.0000000000000E+00_wp, 0.0000000000000E+00_wp, 0.0000000000000E+00_wp,& + & 8.8837412170621E-01_wp, 6.0523565223965E-01_wp, -6.0523565223965E-01_wp,& + & 6.0523565223965E-01_wp, 5.2351746131409E-01_wp, -5.2351746131409E-01_wp,& + & 8.9339288081803E-17_wp, -5.2351746131409E-01_wp, 0.0000000000000E+00_wp,& + & 9.9999999988149E-01_wp, 1.4281072933032E-01_wp, 1.4281072933032E-01_wp,& + & 1.4281072933032E-01_wp, 8.8837412170621E-01_wp, -6.0523565223965E-01_wp,& + & -6.0523565223965E-01_wp, -6.0523565223965E-01_wp, 5.2351746131409E-01_wp,& + & 5.2351746131409E-01_wp, 8.9339288081803E-17_wp, 5.2351746131409E-01_wp,& + & 0.0000000000000E+00_wp, 1.4281072933032E-01_wp, 9.9999999988149E-01_wp,& + & 1.4281072933032E-01_wp, 1.4281072933032E-01_wp, 8.8837412170621E-01_wp,& + & -6.0523565223965E-01_wp, 6.0523565223965E-01_wp, 6.0523565223965E-01_wp,& + & -5.2351746131409E-01_wp, -5.2351746131409E-01_wp, 8.9339288081803E-17_wp,& + & 5.2351746131409E-01_wp, 0.0000000000000E+00_wp, 1.4281072933032E-01_wp,& + & 1.4281072933032E-01_wp, 9.9999999988149E-01_wp, 1.4281072933032E-01_wp,& + & 8.8837412170621E-01_wp, 6.0523565223965E-01_wp, 6.0523565223965E-01_wp,& + & -6.0523565223965E-01_wp, -5.2351746131409E-01_wp, 5.2351746131409E-01_wp,& + & 8.9339288081803E-17_wp, -5.2351746131409E-01_wp, 0.0000000000000E+00_wp,& + & 1.4281072933032E-01_wp, 1.4281072933032E-01_wp, 1.4281072933032E-01_wp,& + & 9.9999999988149E-01_wp],shape(overlap_diat)) type(structure_type) :: mol @@ -902,7 +1057,6 @@ subroutine test_overlap_diat_sih4(error) end subroutine test_overlap_diat_sih4 - subroutine test_q_h2(error) !> Error handling type(error_type), allocatable, intent(out) :: error @@ -918,7 +1072,6 @@ subroutine test_q_h2(error) end subroutine test_q_h2 - subroutine test_q_lih(error) !> Error handling type(error_type), allocatable, intent(out) :: error @@ -926,7 +1079,7 @@ subroutine test_q_lih(error) type(structure_type) :: mol ! calculated with GP3 standalone (full matrix diagonalization) real(wp), parameter :: charges(2) = reshape([ & - & 0.383963042442916_wp, -0.383963042442917_wp & + & 0.452928818506870_wp, -0.452928818506872_wp & &], shape(charges)) call get_structure(mol, "MB16-43", "LiH") @@ -934,6 +1087,66 @@ subroutine test_q_lih(error) end subroutine test_q_lih + subroutine test_q_sih4(error) + !> Error handling + type(error_type), allocatable, intent(out) :: error + + type(structure_type) :: mol + ! calculated with GP3 standalone (full matrix diagonalization) + real(wp), parameter :: charges(5) = reshape([ & + & 0.268915553151106_wp, -0.067228888686111_wp, -0.067228888686110_wp, & + &-0.067228888686110_wp, -0.067228888686110_wp], shape(charges)) + + call get_structure(mol, "MB16-43", "SiH4") + call test_q_gen(error, mol, charges) + + end subroutine test_q_sih4 + + subroutine test_q_cecl3(error) + !> Error handling + type(error_type), allocatable, intent(out) :: error + + type(structure_type) :: mol + ! calculated with GP3 standalone (full matrix diagonalization) + real(wp), parameter :: charges(4) = reshape([ & + & 0.941257219125013_wp, -0.312389885339237_wp, -0.316670447603892_wp, & + &-0.312196886181877_wp], shape(charges)) + + call get_structure(mol, "f-block", "CeCl3") + call test_q_gen(error, mol, charges) + + end subroutine test_q_cecl3 + + subroutine test_q_accl6(error) + !> Error handling + type(error_type), allocatable, intent(out) :: error + + type(structure_type) :: mol + ! calculated with GP3 standalone (full matrix diagonalization) + real(wp), parameter :: charges(7) = reshape([ & + & 0.288810442976471_wp, -0.04820498331048_wp, -0.048312400345871_wp, & + & -0.047844815375011_wp, -0.04788094096742_wp, -0.048243946234083_wp, & + & -0.048323356740988_wp], shape(charges)) + + call get_structure(mol, "f-block", "AcCl6") + call test_q_gen(error, mol, charges) + + end subroutine test_q_accl6 + + subroutine test_q_panp(error) + !> Error handling + type(error_type), allocatable, intent(out) :: error + + type(structure_type) :: mol + ! calculated with GP3 standalone (full matrix diagonalization) + real(wp), parameter :: charges(2) = reshape([ & + & -0.490095851470747_wp, 0.490095852181341_wp], shape(charges)) + + call get_structure(mol, "f-block", "PaNp") + call test_q_gen(error, mol, charges) + + end subroutine test_q_panp + subroutine test_q_mb01(error) !> Error handling type(error_type), allocatable, intent(out) :: error @@ -941,12 +1154,12 @@ subroutine test_q_mb01(error) type(structure_type) :: mol ! calculated with GP3 standalone (full matrix diagonalization) real(wp), parameter :: charges(16) = reshape([ & - & 0.504694175287870_wp, -0.049320603215405_wp, -0.442887082747601_wp, & - &-0.040897715947291_wp, -0.225355610004319_wp, 0.079338661074347_wp, & - &-0.012184763492912_wp, -0.354104643499813_wp, -0.225243243808309_wp, & - & 0.087276255050057_wp, 0.085471100209451_wp, -0.038779744241030_wp, & - & 0.038616630415300_wp, 0.127389947162501_wp, -0.039323802393347_wp, & - & 0.505310440150523_wp], shape(charges)) + & 0.50933743182523_wp, -0.063950757122457_wp, -0.447396210062547_wp, & + & -0.06007626073194_wp, -0.228995347028063_wp, 0.081936572631240_wp, & + & -0.04029707489635_wp, -0.384822906853029_wp, -0.214508333206973_wp, & + & 0.14648324095015_wp, 0.090840217217610_wp, 0.034875957186194_wp, & + & -0.05930815144452_wp, 0.133798380818110_wp, -0.063944989141738_wp, & + & 0.56602822987298_wp], shape(charges)) call get_structure(mol, "MB16-43", "01") call test_q_gen(error, mol, charges) @@ -960,12 +1173,12 @@ subroutine test_q_mb02(error) type(structure_type) :: mol ! calculated with GP3 standalone (full matrix diagonalization) real(wp), parameter :: charges(16) = reshape([ & - &-0.059404506571487_wp, -0.118702191502332_wp, -0.195235491894287_wp, & - &-0.210021399475394_wp, 0.496594666771036_wp, 0.158190196939209_wp, & - &-0.075318639484230_wp, -0.045052163348822_wp, 0.286946319499636_wp, & - & 0.157881990181518_wp, -0.029236175252485_wp, 0.281560060657950_wp, & - &-0.312312030061058_wp, -0.064265894380938_wp, 0.066269279024472_wp, & - &-0.337894021272329_wp], shape(charges)) + &-0.085528757393776_wp, -0.069997806147367_wp, -0.234351594245719_wp, & + &-0.167766349660902_wp, 0.432632782697259_wp, 0.171300109658293_wp, & + &-0.088439445405627_wp, -0.045209869368921_wp, 0.391614741682698_wp, & + & 0.148323670914553_wp, -0.084649073627366_wp, 0.371028349885743_wp, & + &-0.347496611788866_wp, -0.086873903658569_wp, -0.001912803785713_wp, & + &-0.302673439755712_wp], shape(charges)) call get_structure(mol, "MB16-43", "02") call test_q_gen(error, mol, charges) @@ -979,12 +1192,12 @@ subroutine test_q_mb03(error) type(structure_type) :: mol ! calculated with GP3 standalone (full matrix diagonalization) real(wp), parameter :: charges(16) = reshape([ & - & 0.047060647546981_wp, -0.452721646051320_wp, 0.000750024797478_wp, & - & 0.303998197523052_wp, 0.479998103945730_wp, 0.099926859160474_wp, & - &-0.229477809903280_wp, 0.016858971022812_wp, 0.008564268752175_wp, & - & 0.004606322535074_wp, -0.354502824466586_wp, -0.187631548264506_wp, & - &-0.300801554641486_wp, 0.041952785802619_wp, 0.482401552816662_wp, & - & 0.039017649441556_wp], shape(charges)) + & 0.079458459812547_wp, -0.514984986958578_wp, 0.027119814956294_wp, & + & 0.294936546309030_wp, 0.396051282334921_wp, 0.033859363521586_wp, & + &-0.261951753885935_wp, 0.026314869404998_wp, 0.037212079428442_wp, & + &-0.005505860141304_wp, -0.364181487304452_wp, -0.142392172388313_wp, & + &-0.286416123354516_wp, 0.100899051623118_wp, 0.558735071392839_wp, & + & 0.020845845249307_wp], shape(charges)) call get_structure(mol, "MB16-43", "03") call test_q_gen(error, mol, charges) @@ -998,19 +1211,18 @@ subroutine test_q_mb04(error) type(structure_type) :: mol ! calculated with GP3 standalone (full matrix diagonalization) real(wp), parameter :: charges(16) = reshape([ & - & 0.017867676479831_wp, -0.103259042275922_wp, -0.035078199415400_wp, & - &-0.183433026064262_wp, 0.263017445728753_wp, 0.012000420842077_wp, & - & 0.040327964255115_wp, -0.119339642424892_wp, -0.010898440812181_wp, & - &-0.056108839369092_wp, -0.137112266394061_wp, 0.334034245022961_wp, & - & 0.147772637227760_wp, -0.242482916232017_wp, 0.033049020618869_wp, & - & 0.039642962813086_wp], shape(charges)) + &-0.018039040440414_wp, -0.194798993283821_wp, -0.076478151155481_wp, & + &-0.167853095449230_wp, 0.304619635473503_wp, -0.022689763513518_wp, & + & 0.019714590105775_wp, 0.000713111871502_wp, -0.047985458556249_wp, & + &-0.104183443069051_wp, -0.161265309374659_wp, 0.538802940610920_wp, & + & 0.190213172949517_wp, -0.317990923047223_wp, 0.034501918582603_wp, & + & 0.022718808299253_wp], shape(charges)) call get_structure(mol, "MB16-43", "04") call test_q_gen(error, mol, charges) end subroutine test_q_mb04 - subroutine test_q_ef_chrg_mb01(error) !> Error handling @@ -1024,12 +1236,12 @@ subroutine test_q_ef_chrg_mb01(error) class(container_type), allocatable :: cont ! calculated with GP3 standalone (full matrix diagonalization) real(wp), parameter :: ref(16) = reshape([ & - &-6.90111445726635_wp, -0.99979611590118_wp, 4.2837802019751_wp, & - &-0.99980021634224_wp, 7.00023420054907_wp, 0.9454454365410_wp, & - &-0.98804624196187_wp, 5.84908677934913_wp, 2.2839742642425_wp, & - & 0.95737100853797_wp, 0.99908251026128_wp, -10.9475535476315_wp, & - &-4.99687086866152_wp, 2.83244134467160_wp, 4.8453679895474_wp, & - &-2.16360228791069_wp], shape(ref)) + &-5.42237346896788_wp, -0.77304500586496_wp, 2.5895850175165_wp, & + &-0.92233780581096_wp, 6.99267602990832_wp, 0.4742366118103_wp, & + &-0.11849846722517_wp, 4.22307140408149_wp, 1.5873873640455_wp, & + & 0.31672778030780_wp, 0.99906183347402_wp, -10.5405405662106_wp, & + &-3.80217066006454_wp, 1.92138378495190_wp, 3.8481284909192_wp, & + & 0.62670765712891_wp], shape(ref)) real(wp) :: efield(3) integer :: i @@ -1068,7 +1280,7 @@ subroutine test_d_mb01(error) real(wp), parameter :: accuracy = 1e-8_wp ! calculated with GP3 standalone (full matrix diagonalization) real(wp), parameter :: ref(3) = reshape([ & - & 0.438025381623586_wp, -0.735884148841272_wp, -2.76541717331434_wp & + & 0.201892497728508_wp, -1.15519893399684_wp, -1.91423938957019_wp & &], shape(ref)) call get_structure(mol, "MB16-43", "01") @@ -1107,8 +1319,8 @@ subroutine test_d_field_mb04(error) real(wp), parameter :: accuracy = 1e-8_wp ! calculated with GP3 standalone (full matrix diagonalization) real(wp), parameter :: ref(3) = reshape([ & - & -20.835631606789_wp, 97.0349021135889_wp, -7.70521258527074_wp & - ], shape(ref)) + & -7.6402587223855_wp, 83.5065044491344_wp, 0.55047274934631_wp & + & ], shape(ref)) call get_structure(mol, "MB16-43", "04") energy = 0.0_wp @@ -1128,7 +1340,7 @@ subroutine test_d_field_mb04(error) dipole = 0.0_wp call gemv(mol%xyz, wfn%qat(:, 1), tmp) dipole(:) = tmp + sum(wfn%dpat(:, :, 1), 2) - + if (any(abs(dipole - ref) > 1e-5_wp)) then call test_failed(error, "Numerical dipole moment does not match") print '(3es21.14)', dipole diff --git a/test/unit/test_ncoord.f90 b/test/unit/test_ncoord.f90 index 1c15b0db..21b4fb1d 100644 --- a/test/unit/test_ncoord.f90 +++ b/test/unit/test_ncoord.f90 @@ -752,6 +752,7 @@ subroutine test_cn_mb01_erf(error) real(wp), allocatable :: rcov(:) real(wp), parameter :: cutoff = 30.0_wp + real(wp), parameter :: kcn = 2.60_wp real(wp), parameter :: ref(16) = [& & +4.02932551939856E+00_wp, +7.85103341426644E-01_wp, +1.81014102249862E+00_wp, & & +1.27570668822915E+00_wp, +1.07819362139425E+00_wp, +9.25571697114998E-01_wp, & @@ -765,7 +766,7 @@ subroutine test_cn_mb01_erf(error) allocate(rcov(mol%nid)) rcov(:) = get_covalent_rad(mol%num) - call new_erf_ncoord(erf_ncoord, mol, cutoff=cutoff, rcov=rcov) + call new_erf_ncoord(erf_ncoord, mol, kcn=kcn, cutoff=cutoff, rcov=rcov) call test_cn_gen(error, mol, erf_ncoord, cutoff, ref) end subroutine test_cn_mb01_erf @@ -781,6 +782,7 @@ subroutine test_cn_mb02_erf(error) real(wp), allocatable :: rcov(:) real(wp), parameter :: cutoff = 30.0_wp + real(wp), parameter :: kcn = 2.60_wp real(wp), parameter :: ref(16) = [& & +7.69338455488404E-01_wp, +3.43906282200685E+00_wp, +3.09682161007250E+00_wp, & & +2.51887440744333E+00_wp, +4.48473180889284E+00_wp, +1.04427988033896E+00_wp, & @@ -794,7 +796,7 @@ subroutine test_cn_mb02_erf(error) allocate(rcov(mol%nid)) rcov(:) = get_covalent_rad(mol%num) - call new_erf_ncoord(erf_ncoord, mol, cutoff=cutoff, rcov=rcov) + call new_erf_ncoord(erf_ncoord, mol, kcn=kcn, cutoff=cutoff, rcov=rcov) call test_cn_gen(error, mol, erf_ncoord, cutoff, ref) end subroutine test_cn_mb02_erf @@ -810,6 +812,7 @@ subroutine test_cn_mb03_erf(error) real(wp), allocatable :: rcov(:) real(wp), parameter :: cutoff = 30.0_wp + real(wp), parameter :: kcn = 2.60_wp real(wp), parameter :: ref(16) = [& & +3.65604858453391E+00_wp, 2.47444042434446E+00_wp, 1.04729945244460E+00_wp, & & +4.69028664318902E+00_wp, 6.13331280895969E+00_wp, 3.96706985488549E+00_wp, & @@ -823,7 +826,7 @@ subroutine test_cn_mb03_erf(error) allocate(rcov(mol%nid)) rcov(:) = get_covalent_rad(mol%num) - call new_erf_ncoord(erf_ncoord, mol, cutoff=cutoff, rcov=rcov) + call new_erf_ncoord(erf_ncoord, mol, kcn=kcn, cutoff=cutoff, rcov=rcov) call test_cn_gen(error, mol, erf_ncoord, cutoff, ref) end subroutine test_cn_mb03_erf @@ -839,6 +842,7 @@ subroutine test_cn_acetic_erf(error) real(wp), allocatable :: rcov(:) real(wp), parameter :: cutoff = 30.0_wp + real(wp), parameter :: kcn = 2.60_wp real(wp), parameter :: ref(32) = [& & +1.04618537521867E+00_wp, 1.04621440498369E+00_wp, 1.04615269011270E+00_wp, & & +1.04619270680968E+00_wp, 8.39537394573134E-01_wp, 8.39512679829574E-01_wp, & @@ -857,7 +861,7 @@ subroutine test_cn_acetic_erf(error) allocate(rcov(mol%nid)) rcov(:) = get_covalent_rad(mol%num) - call new_erf_ncoord(erf_ncoord, mol, cutoff=cutoff, rcov=rcov) + call new_erf_ncoord(erf_ncoord, mol, kcn=kcn, cutoff=cutoff, rcov=rcov) call test_cn_gen(error, mol, erf_ncoord, cutoff, ref) end subroutine test_cn_acetic_erf @@ -1011,6 +1015,7 @@ subroutine test_cn_mb01_erf_en(error) real(wp), allocatable :: en(:) real(wp), parameter :: cutoff = 30.0_wp + real(wp), parameter :: kcn = 2.60_wp real(wp), parameter :: ref(16) = [& & +6.49835771218084E+00_wp, -9.24780426380943E-02_wp, -3.19404023806046E+00_wp, & & -7.26463405313327E-01_wp, -1.92171552979195E+00_wp, +6.71703342153316E-01_wp, & @@ -1025,7 +1030,7 @@ subroutine test_cn_mb01_erf_en(error) rcov(:) = get_covalent_rad(mol%num) en(:) = get_pauling_en(mol%num) - call new_erf_en_ncoord(erf_en_ncoord, mol, cutoff=cutoff, rcov=rcov, en=en) + call new_erf_en_ncoord(erf_en_ncoord, mol, kcn=kcn, cutoff=cutoff, rcov=rcov, en=en) call test_cn_gen(error, mol, erf_en_ncoord, cutoff, ref) end subroutine test_cn_mb01_erf_en @@ -1042,6 +1047,7 @@ subroutine test_cn_mb02_erf_en(error) real(wp), allocatable :: en(:) real(wp), parameter :: cutoff = 30.0_wp + real(wp), parameter :: kcn = 2.60_wp real(wp), parameter :: ref(16) = [& & -1.12234584286121E-01_wp, -2.94004224176729E+00_wp, -5.58562445598307E-02_wp, & & -4.14055422698917E+00_wp, +4.94118711261405E+00_wp, +6.99329422648258E-01_wp, & @@ -1056,7 +1062,7 @@ subroutine test_cn_mb02_erf_en(error) rcov(:) = get_covalent_rad(mol%num) en(:) = get_pauling_en(mol%num) - call new_erf_en_ncoord(erf_en_ncoord, mol, cutoff=cutoff, rcov=rcov, en=en) + call new_erf_en_ncoord(erf_en_ncoord, mol, kcn=kcn, cutoff=cutoff, rcov=rcov, en=en) call test_cn_gen(error, mol, erf_en_ncoord, cutoff, ref) end subroutine test_cn_mb02_erf_en @@ -1073,6 +1079,7 @@ subroutine test_cn_mb03_erf_en(error) real(wp), allocatable :: en(:) real(wp), parameter :: cutoff = 30.0_wp + real(wp), parameter :: kcn = 2.60_wp real(wp), parameter :: ref(16) = [& & -1.57129310680311E+00_wp, -5.12538648600132E+00_wp, +3.44404010675507E-02_wp, & & +5.53888057043349E+00_wp, +6.08403921871331E+00_wp, +1.70484401191915E+00_wp, & @@ -1087,7 +1094,7 @@ subroutine test_cn_mb03_erf_en(error) rcov(:) = get_covalent_rad(mol%num) en(:) = get_pauling_en(mol%num) - call new_erf_en_ncoord(erf_en_ncoord, mol, cutoff=cutoff, rcov=rcov, en=en) + call new_erf_en_ncoord(erf_en_ncoord, mol, kcn=kcn, cutoff=cutoff, rcov=rcov, en=en) call test_cn_gen(error, mol, erf_en_ncoord, cutoff, ref) end subroutine test_cn_mb03_erf_en @@ -1104,6 +1111,7 @@ subroutine test_cn_acetic_erf_en(error) real(wp), allocatable :: en(:) real(wp), parameter :: cutoff = 30.0_wp + real(wp), parameter :: kcn = 2.60_wp real(wp), parameter :: ref(32) = [& & +1.21457976613492E+00_wp, +1.21461935183543E+00_wp, +1.21453529477741E+00_wp, & & +1.21459408863060E+00_wp, +2.94977263784175E-01_wp, +2.94968468529279E-01_wp, & @@ -1123,7 +1131,7 @@ subroutine test_cn_acetic_erf_en(error) rcov(:) = get_covalent_rad(mol%num) en(:) = get_pauling_en(mol%num) - call new_erf_en_ncoord(erf_en_ncoord, mol, cutoff=cutoff, rcov=rcov, en=en) + call new_erf_en_ncoord(erf_en_ncoord, mol, kcn=kcn, cutoff=cutoff, rcov=rcov, en=en) call test_cn_gen(error, mol, erf_en_ncoord, cutoff, ref) end subroutine test_cn_acetic_erf_en