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Add option to select solvent model to the C-API (#1068)
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* Update C-API version to 2.0.0

* Make the solvation model a subroutine parameter for setSolvent_api
* Add a new interface subroutine cpcmx_calc_api as a convenience for running
  CPCM-X calculations

Signed-off-by: Ty Balduf <[email protected]>

* Add solvation energy to results

Signed-off-by: Ty Balduf <[email protected]>

---------

Signed-off-by: Ty Balduf <[email protected]>
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@TyBalduf
TyBalduf authored Sep 9, 2024
1 parent 7662ad3 commit bdc305f
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98 changes: 56 additions & 42 deletions include/xtb.h
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Original file line number Diff line number Diff line change
Expand Up @@ -19,10 +19,10 @@

#define XTB_API_ENTRY
#define XTB_API_CALL
#define XTB_API_SUFFIX__VERSION_1_0_0
#define XTB_API_SUFFIX__VERSION_2_0_0

/// Define proprocessor to allow to check for specific API features
#define XTB_API_VERSION 10000
#define XTB_API_VERSION 20000
#define XTB_VERSION_6_3_0 1
#define XTB_VERSION_6_3_1 1
#define XTB_VERSION_6_3_2 1
Expand Down Expand Up @@ -69,48 +69,48 @@ typedef struct _xtb_TResults* xtb_TResults;

/// Returns API version as 10000 * major + 100 * minor + 1 * patch
extern XTB_API_ENTRY int XTB_API_CALL
xtb_getAPIVersion() XTB_API_SUFFIX__VERSION_1_0_0;
xtb_getAPIVersion() XTB_API_SUFFIX__VERSION_2_0_0;

/*
* Calculation environment
**/

/// Create new xtb calculation environment object
extern XTB_API_ENTRY xtb_TEnvironment XTB_API_CALL
xtb_newEnvironment(void) XTB_API_SUFFIX__VERSION_1_0_0;
xtb_newEnvironment(void) XTB_API_SUFFIX__VERSION_2_0_0;

/// Delete a xtb calculation environment object
extern XTB_API_ENTRY void XTB_API_CALL
xtb_delEnvironment(xtb_TEnvironment* /* env */) XTB_API_SUFFIX__VERSION_1_0_0;
xtb_delEnvironment(xtb_TEnvironment* /* env */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Check current status of calculation environment
extern XTB_API_ENTRY int XTB_API_CALL
xtb_checkEnvironment(xtb_TEnvironment /* env */) XTB_API_SUFFIX__VERSION_1_0_0;
xtb_checkEnvironment(xtb_TEnvironment /* env */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Show and empty error stack
extern XTB_API_ENTRY void XTB_API_CALL
xtb_showEnvironment(xtb_TEnvironment /* env */,
const char* /* message */) XTB_API_SUFFIX__VERSION_1_0_0;
const char* /* message */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Return and empty error stack
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getError(xtb_TEnvironment /* env */,
char* /* buffer */,
const int* /* buffersize */) XTB_API_SUFFIX__VERSION_1_0_0;
const int* /* buffersize */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Bind output from this environment
extern XTB_API_ENTRY void XTB_API_CALL
xtb_setOutput(xtb_TEnvironment /* env */,
const char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0;
const char* /* filename */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Release output unit from this environment
extern XTB_API_ENTRY void XTB_API_CALL
xtb_releaseOutput(xtb_TEnvironment /* env */) XTB_API_SUFFIX__VERSION_1_0_0;
xtb_releaseOutput(xtb_TEnvironment /* env */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Set verbosity of calculation output
extern XTB_API_ENTRY void XTB_API_CALL
xtb_setVerbosity(xtb_TEnvironment /* env */,
int /* verbosity */) XTB_API_SUFFIX__VERSION_1_0_0;
int /* verbosity */) XTB_API_SUFFIX__VERSION_2_0_0;

/*
* Molecular structure data class
Expand All @@ -125,58 +125,58 @@ xtb_newMolecule(xtb_TEnvironment /* env */,
const double* /* charge in e */,
const int* /* uhf */,
const double* /* lattice [3][3] */,
const bool* /* periodic [3] */) XTB_API_SUFFIX__VERSION_1_0_0;
const bool* /* periodic [3] */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Delete molecular structure data
extern XTB_API_ENTRY void XTB_API_CALL
xtb_delMolecule(xtb_TMolecule* /* mol */) XTB_API_SUFFIX__VERSION_1_0_0;
xtb_delMolecule(xtb_TMolecule* /* mol */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Update coordinates and lattice parameters (quantities in Bohr)
extern XTB_API_ENTRY void XTB_API_CALL
xtb_updateMolecule(xtb_TEnvironment /* env */,
xtb_TMolecule /* mol */,
const double* /* positions [natoms][3] */,
const double* /* lattice [3][3] */) XTB_API_SUFFIX__VERSION_1_0_0;
const double* /* lattice [3][3] */) XTB_API_SUFFIX__VERSION_2_0_0;

/*
* Singlepoint calculator
**/

/// Create new calculator object
extern XTB_API_ENTRY xtb_TCalculator XTB_API_CALL
xtb_newCalculator(void) XTB_API_SUFFIX__VERSION_1_0_0;
xtb_newCalculator(void) XTB_API_SUFFIX__VERSION_2_0_0;

/// Delete calculator object
extern XTB_API_ENTRY void XTB_API_CALL
xtb_delCalculator(xtb_TCalculator* /* calc */) XTB_API_SUFFIX__VERSION_1_0_0;
xtb_delCalculator(xtb_TCalculator* /* calc */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Load GFN0-xTB calculator
extern XTB_API_ENTRY void XTB_API_CALL
xtb_loadGFN0xTB(xtb_TEnvironment /* env */,
xtb_TMolecule /* mol */,
xtb_TCalculator /* calc */,
char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0;
char* /* filename */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Load GFN1-xTB calculator
extern XTB_API_ENTRY void XTB_API_CALL
xtb_loadGFN1xTB(xtb_TEnvironment /* env */,
xtb_TMolecule /* mol */,
xtb_TCalculator /* calc */,
char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0;
char* /* filename */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Load GFN2-xTB calculator
extern XTB_API_ENTRY void XTB_API_CALL
xtb_loadGFN2xTB(xtb_TEnvironment /* env */,
xtb_TMolecule /* mol */,
xtb_TCalculator /* calc */,
char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0;
char* /* filename */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Load GFN-FF calculator
extern XTB_API_ENTRY void XTB_API_CALL
xtb_loadGFNFF(xtb_TEnvironment /* env */,
xtb_TMolecule /* mol */,
xtb_TCalculator /* calc */,
char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0;
char* /* filename */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Add a solvation model to calculator (requires loaded parametrisation)
extern XTB_API_ENTRY void XTB_API_CALL
Expand All @@ -185,12 +185,13 @@ xtb_setSolvent(xtb_TEnvironment /* env */,
char* /* solvent */,
int* /* state */,
double* /* temp */,
int* /* grid */) XTB_API_SUFFIX__VERSION_1_0_0;
int* /* grid */,
char* /* solvent model */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Unset the solvation model
extern XTB_API_ENTRY void XTB_API_CALL
xtb_releaseSolvent(xtb_TEnvironment /* env */,
xtb_TCalculator /* calc */) XTB_API_SUFFIX__VERSION_1_0_0;
xtb_TCalculator /* calc */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Add a external charge potential to calculator (only supported in GFN1/2-xTB)
extern XTB_API_ENTRY void XTB_API_CALL
Expand All @@ -199,119 +200,132 @@ xtb_setExternalCharges(xtb_TEnvironment /* env */,
int* /* n */,
int* /* numbers [n] */,
double* /* charges [n] */,
double* /* positions [n][3] */) XTB_API_SUFFIX__VERSION_1_0_0;
double* /* positions [n][3] */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Unset the external charge potential
extern XTB_API_ENTRY void XTB_API_CALL
xtb_releaseExternalCharges(xtb_TEnvironment /* env */,
xtb_TCalculator /* calc */) XTB_API_SUFFIX__VERSION_1_0_0;
xtb_TCalculator /* calc */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Set numerical accuracy of calculator in the range of 1000 to 0.0001
extern XTB_API_ENTRY void XTB_API_CALL
xtb_setAccuracy(xtb_TEnvironment /* env */,
xtb_TCalculator /* calc */,
double /* accuracy */) XTB_API_SUFFIX__VERSION_1_0_0;
double /* accuracy */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Set maximum number of iterations for self-consistent TB calculators
extern XTB_API_ENTRY void XTB_API_CALL
xtb_setMaxIter(xtb_TEnvironment /* env */,
xtb_TCalculator /* calc */,
int /* iterations */) XTB_API_SUFFIX__VERSION_1_0_0;
int /* iterations */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Set electronic temperature for level filling in tight binding calculators in K
extern XTB_API_ENTRY void XTB_API_CALL
xtb_setElectronicTemp(xtb_TEnvironment /* env */,
xtb_TCalculator /* calc */,
double /* temperature */) XTB_API_SUFFIX__VERSION_1_0_0;
double /* temperature */) XTB_API_SUFFIX__VERSION_2_0_0;

//// Calculate CPCM-X solvation energy
extern XTB_API_ENTRY void XTB_API_CALL
xtb_cpcmx_calc(xtb_TEnvironment /* env */,
xtb_TMolecule /* mol */,
xtb_TCalculator /* calc */,
xtb_TResults /* res */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Perform singlepoint calculation
extern XTB_API_ENTRY void XTB_API_CALL
xtb_singlepoint(xtb_TEnvironment /* env */,
xtb_TMolecule /* mol */,
xtb_TCalculator /* calc */,
xtb_TResults /* res */) XTB_API_SUFFIX__VERSION_1_0_0;
xtb_TResults /* res */) XTB_API_SUFFIX__VERSION_2_0_0;

/*
* Calculation results
**/

/// Create new singlepoint results object
extern XTB_API_ENTRY xtb_TResults XTB_API_CALL
xtb_newResults(void) XTB_API_SUFFIX__VERSION_1_0_0;
xtb_newResults(void) XTB_API_SUFFIX__VERSION_2_0_0;

/// Delete singlepoint results object
extern XTB_API_ENTRY void XTB_API_CALL
xtb_delResults(xtb_TResults* /* res */) XTB_API_SUFFIX__VERSION_1_0_0;
xtb_delResults(xtb_TResults* /* res */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Create copy from a singlepoint results object
extern XTB_API_ENTRY xtb_TResults XTB_API_CALL
xtb_copyResults(xtb_TResults /* res */) XTB_API_SUFFIX__VERSION_1_0_0;
xtb_copyResults(xtb_TResults /* res */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Query singlepoint results object for energy in Hartree
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getEnergy(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* energy */) XTB_API_SUFFIX__VERSION_1_0_0;
double* /* energy */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Query singlepoint results object for solvation energy in Hartree
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getSolvationEnergy(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* energy */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Query singlepoint results object for gradient in Hartree / Bohr
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getGradient(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* gradient [natoms][3] */) XTB_API_SUFFIX__VERSION_1_0_0;
double* /* gradient [natoms][3] */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Query singlepoint results object for pc gradient in Hartree / Bohr
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getPCGradient(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* gradient [natoms][3] */) XTB_API_SUFFIX__VERSION_1_0_0;
double* /* gradient [natoms][3] */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Query singlepoint results object for virial in Hartree
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getVirial(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* virial [3][3] */) XTB_API_SUFFIX__VERSION_1_0_0;
double* /* virial [3][3] */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Query singlepoint results object for dipole in e Bohr
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getDipole(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* dipole [3] */) XTB_API_SUFFIX__VERSION_1_0_0;
double* /* dipole [3] */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Query singlepoint results object for partial charges in e
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getCharges(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* charges [natoms] */) XTB_API_SUFFIX__VERSION_1_0_0;
double* /* charges [natoms] */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Query singlepoint results object for bond orders
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getBondOrders(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* wbo [natoms][natoms] */) XTB_API_SUFFIX__VERSION_1_0_0;
double* /* wbo [natoms][natoms] */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Query singlepoint results object for the number of basis functions
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getNao(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
int* /* nao */) XTB_API_SUFFIX__VERSION_1_0_0;
int* /* nao */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Query singlepoint results object for orbital energies in Hartree [nao]
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getOrbitalEigenvalues(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* emo */) XTB_API_SUFFIX__VERSION_1_0_0;
double* /* emo */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Query singlepoint results object for occupation numbers [nao]
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getOrbitalOccupations(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* focc */) XTB_API_SUFFIX__VERSION_1_0_0;
double* /* focc */) XTB_API_SUFFIX__VERSION_2_0_0;

/// Query singlepoint results object for orbital coefficients [nao][nao]
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getOrbitalCoefficients(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* c */) XTB_API_SUFFIX__VERSION_1_0_0;
double* /* c */) XTB_API_SUFFIX__VERSION_2_0_0;

#ifdef __cplusplus
}
Expand Down
38 changes: 35 additions & 3 deletions src/api/calculator.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -338,19 +338,21 @@ end subroutine loadGFN2xTB_api


!> Add a solvation model to calculator (requires loaded parametrisation)
subroutine setSolvent_api(venv, vcalc, charptr, state, temperature, grid) &
subroutine setSolvent_api(venv, vcalc, charptr, state, temperature, grid, charptr2) &
& bind(C, name="xtb_setSolvent")
!DEC$ ATTRIBUTES DLLEXPORT :: setSolvent_api
character(len=*), parameter :: source = 'xtb_api_setSolvent'
type(c_ptr), value :: venv
type(VEnvironment), pointer :: env
type(c_ptr), value :: vcalc
type(VCalculator), pointer :: calc
character(kind=c_char), intent(in) :: charptr(*)
character(kind=c_char), intent(in) :: charptr(*) ! Solvent
integer(c_int), intent(in), optional :: state
real(c_double), intent(in), optional :: temperature
integer(c_int), intent(in), optional :: grid
character(kind=c_char), intent(in), optional :: charptr2(*) ! Solvent model
character(len=:), allocatable :: solvent
character(len=:), allocatable :: solv_model
type(TSolvInput) :: input
integer :: gsolvstate, nang
real(wp) :: temp
Expand Down Expand Up @@ -391,15 +393,45 @@ subroutine setSolvent_api(venv, vcalc, charptr, state, temperature, grid) &

call c_f_character(charptr, solvent)

if (present(charptr2)) then
call c_f_character(charptr2, solv_model)
else
solv_model = 'gbsa'
end if

! PGI 20.5 cannot use default constructor with deferred-length characters:
! input = TSolvInput(solvent=solvent, temperature=temp, state=gsolvstate, &
! & nang=nang)
input%solvent = solvent
input%temperature = temp
input%state = gsolvstate
input%nang = nang

! Set solvent model
input%alpb = .false.
input%kernel = gbKernel%still
input%cosmo = .false.
input%tmcosmo = .false.
input%kernel = gbKernel%p16
if (solv_model == 'gbsa') then
input%kernel = gbKernel%still
elseif (solv_model == 'alpb') then
input%alpb = .true.
elseif (solv_model == 'cosmo') then
input%cosmo = .true.
elseif (solv_model == 'tmcosmo') then
input%tmcosmo = .true.
elseif (solv_model == 'cpcmx') then
! CPCM-X does an initial SCF with COSMO and a special solvent
! before running a second SCF with the actual solvent.
input%cosmo = .true.
input%solvent = 'infinity'

input%cpxsolvent = solvent
else
call env%ptr%error("Unknown solvation model", source)
return
end if

call addSolvationModel(env%ptr, calc%ptr, input)

call env%ptr%check(exitRun)
Expand Down
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