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/* This file is part of xtb.
*
* Copyright (C) 2019-2020 Sebastian Ehlert
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU Lesser General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*/
#pragma once
#define XTB_API_ENTRY
#define XTB_API_CALL
#define XTB_API_SUFFIX__VERSION_1_0_0
/// Define proprocessor to allow to check for specific API features
#define XTB_API_VERSION 10000
#define XTB_VERSION_6_3_0 1
#define XTB_VERSION_6_3_1 1
#define XTB_VERSION_6_3_2 1
#define XTB_VERSION_6_3_3 1
/// Possible print levels for API calls
#define XTB_VERBOSITY_FULL 2
#define XTB_VERBOSITY_MINIMAL 1
#define XTB_VERBOSITY_MUTED 0
/// Convencience macro for deleting a handle
#define xtb_delete(ptr) _Generic((ptr), \
xtb_TEnvironment: xtb_delEnvironment, \
xtb_TMolecule: xtb_delMolecule, \
xtb_TCalculator: xtb_delCalculator, \
xtb_TResults: xtb_delResults \
)(&ptr)
#ifdef __cplusplus
extern "C" {
#else
#include <stdbool.h>
#endif
/*
* Opaque pointers to Fortran objects
**/
/// Calculation environment class
typedef struct _xtb_TEnvironment* xtb_TEnvironment;
/// Molecular structure data class
typedef struct _xtb_TMolecule* xtb_TMolecule;
/// Single point calculator class
typedef struct _xtb_TCalculator* xtb_TCalculator;
/// Single point results class
typedef struct _xtb_TResults* xtb_TResults;
/*
* Query for semantic API version
**/
/// 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;
/*
* 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;
/// 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;
/// 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;
/// 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;
/// 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;
/// 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;
/// 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;
/// 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;
/*
* Molecular structure data class
**/
/// Create new molecular structure data (quantities in Bohr)
extern XTB_API_ENTRY xtb_TMolecule XTB_API_CALL
xtb_newMolecule(xtb_TEnvironment /* env */,
const int* /* natoms */,
const int* /* numbers [natoms] */,
const double* /* positions [natoms][3] */,
const double* /* charge in e */,
const int* /* uhf */,
const double* /* lattice [3][3] */,
const bool* /* periodic [3] */) XTB_API_SUFFIX__VERSION_1_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;
/// 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;
/*
* 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;
/// Delete calculator object
extern XTB_API_ENTRY void XTB_API_CALL
xtb_delCalculator(xtb_TCalculator* /* calc */) XTB_API_SUFFIX__VERSION_1_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;
/// 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;
/// 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;
/// 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;
/// Add a solvation model to calculator (requires loaded parametrisation)
extern XTB_API_ENTRY void XTB_API_CALL
xtb_setSolvent(xtb_TEnvironment /* env */,
xtb_TCalculator /* calc */,
char* /* solvent */,
int* /* state */,
double* /* temp */,
int* /* grid */) XTB_API_SUFFIX__VERSION_1_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;
/// Add a external charge potential to calculator (only supported in GFN1/2-xTB)
extern XTB_API_ENTRY void XTB_API_CALL
xtb_setExternalCharges(xtb_TEnvironment /* env */,
xtb_TCalculator /* calc */,
int* /* n */,
int* /* numbers [n] */,
double* /* charges [n] */,
double* /* positions [n][3] */) XTB_API_SUFFIX__VERSION_1_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;
/// 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;
/// 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;
/// 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;
/// 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;
/*
* 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;
/// Delete singlepoint results object
extern XTB_API_ENTRY void XTB_API_CALL
xtb_delResults(xtb_TResults* /* res */) XTB_API_SUFFIX__VERSION_1_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;
/// 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;
/// 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;
/// 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;
/// 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;
/// 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;
/// 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;
/// 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;
/// 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;
/// 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;
/// 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;
/// 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;
#ifdef __cplusplus
}
#endif
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