Minor fix after rebase

thfroitzheim · Jul 6, 2024 · d21a30b · d21a30b
1 parent be1a901
commit d21a30b
Show file tree

Hide file tree

Showing 3 changed files with 4 additions and 4 deletions.
diff --git a/src/tblite/ceh/ceh.f90 b/src/tblite/ceh/ceh.f90
@@ -37,7 +37,7 @@ module tblite_ceh_ceh
    implicit none
    private
 
-   public :: ceh_h0spec, new_ceh_calculator, get_effective_q
+   public :: ceh_h0spec, new_ceh_calculator, get_effective_qat
 
    integer, parameter, private :: max_elem = 103
    integer, parameter, private :: max_shell = 4

diff --git a/src/tblite/ceh/singlepoint.f90 b/src/tblite/ceh/singlepoint.f90
@@ -41,7 +41,7 @@ module tblite_ceh_singlepoint
    use tblite_ceh_h0, only : get_hamiltonian, get_hamiltonian_gradient, &
    & get_scaled_selfenergy, get_occupation
    use tblite_ceh_coupled_perturbed, only : get_density_matrix_gradient
-   use tblite_ceh_ceh, only : get_effective_q
+   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

diff --git a/test/unit/test_ceh.f90 b/test/unit/test_ceh.f90
@@ -40,7 +40,7 @@ module test_ceh
    use tblite_wavefunction_mulliken, only: get_mulliken_atomic_charges_gradient
    use tblite_xtb_calculator, only : xtb_calculator
    use tblite_ceh_singlepoint, only : ceh_guess
-   use tblite_ceh_ceh, only : ceh_h0spec, new_ceh_calculator, get_effective_q
+   use tblite_ceh_ceh, only : ceh_h0spec, new_ceh_calculator, get_effective_qat
    use tblite_ceh_h0, only : get_scaled_selfenergy, get_hamiltonian, get_hamiltonian_gradient
    use tblite_scf, only: new_potential, potential_type
    use tblite_scf_potential, only: add_pot_to_h1
@@ -354,7 +354,7 @@ subroutine test_scaled_selfenergy_mol(error, mol, ref)
    end subroutine test_scaled_selfenergy_mol
 
 
-   subroutine test_scaled_selfenergy_numgrad_mol(error, mol)
+   subroutine test_scaled_selfenergy_grad_mol(error, mol)
 
       !> Error handling
       type(error_type), allocatable, intent(out) :: error