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Merge pull request #218 from openmopac/bindc-api
C binding of API
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| # Molecular Orbital PACkage (MOPAC) | ||
| # Copyright (C) 2021, Virginia Polytechnic Institute and State University | ||
| # | ||
| # MOPAC 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. | ||
| # | ||
| # MOPAC 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 <https://www.gnu.org/licenses/>. | ||
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| target_sources(mopac-api-test PRIVATE mopac_api_f.F90) | ||
| target_sources(mopac-api-test PRIVATE mopac_api_internal.F90) |
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| MIT License | ||
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| Copyright (c) 2021, Virginia Polytechnic Institute and State University | ||
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| Permission is hereby granted, free of charge, to any person obtaining a copy | ||
| of this software and associated documentation files (the "Software"), to deal | ||
| in the Software without restriction, including without limitation the rights | ||
| to use, copy, modify, merge, publish, distribute, sublicense, and/or sell | ||
| copies of the Software, and to permit persons to whom the Software is | ||
| furnished to do so, subject to the following conditions: | ||
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| The above copyright notice and this permission notice shall be included in all | ||
| copies or substantial portions of the Software. | ||
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| THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR | ||
| IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, | ||
| FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE | ||
| AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER | ||
| LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, | ||
| OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE | ||
| SOFTWARE. |
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| /* Molecular Orbital PACkage (MOPAC) | ||
| * Copyright (C) 2021, Virginia Polytechnic Institute and State University | ||
| */ | ||
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| /* Diskless/stateless Application Programming Interface (API) to core MOPAC operations */ | ||
| #ifndef MOPAC_API_H | ||
| #define MOPAC_API_H | ||
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| /* data that defines the atomistic system and MOPAC job options */ | ||
| struct mopac_system { | ||
| /* number of atoms */ | ||
| int natom; | ||
| /* number of atoms that are allowed to move (first natom_move atoms in array) */ | ||
| int natom_move; | ||
| /* net charge */ | ||
| int charge; | ||
| /* number of spin excitations, floor[(number of alpha electrons)/2 - (number of beta electrons)/2] */ | ||
| int spin; | ||
| /* semiempirical model: PM7 = 0, PM6-D3H4 = 1, PM6-ORG = 2, PM6 = 3, AM1 = 4, RM1 = 5 */ | ||
| int model; | ||
| /* dielectric constant for COSMO implicit solvent, must be 1 (no solvent) for nlattice > 0 */ | ||
| double epsilon; | ||
| /* atomic number of each atom */ | ||
| int *atom; /* [natom] */ | ||
| /* (x,y,z) coordinates of each atom (Angstroms) */ | ||
| double *coord; /* [3*natom] */ | ||
| /* number of lattice vectors / translation vectors / periodic dimensions */ | ||
| int nlattice; | ||
| /* number of lattice vectors that are allowed to move (first nlattice_move vectors in array) */ | ||
| int nlattice_move; | ||
| /* external hydrostatic pressure (Gigapascals) */ | ||
| double pressure; | ||
| /* (x,y,z) coordinates of each lattice vectors (Angstroms) */ | ||
| double *lattice; /* [3*nlattice] */ | ||
| /* relative numerical tolerances (equivalent to GNORM and RELSCF keyword values) */ | ||
| double tolerance; | ||
| /* time limit for a MOPAC calculation (seconds) */ | ||
| int max_time; | ||
| }; | ||
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| /* calculated ground-state properties of an atomistic system and MOPAC job info */ | ||
| struct mopac_properties { | ||
| /* heat of formation (kcal/mol) */ | ||
| double heat; | ||
| /* dipole moment vector (Debye) */ | ||
| double dipole[3]; | ||
| /* atomic partial charges */ | ||
| double *charge; /* [natom] */ | ||
| /* (x,y,z) coordinates of each moveable atom (Angstroms) */ | ||
| double *coord_update; /* [3*natom_move] */ | ||
| /* (x,y,z) heat gradients for each moveable atom (kcal/mol/Angstrom) */ | ||
| double *coord_deriv; /* [3*natom_move] */ | ||
| /* vibrational frequencies of normal modes (1/cm) */ | ||
| double *freq; /* [3*natom_move], NULL if unavailable */ | ||
| /* (x,y,z) displacement vectors of normal modes */ | ||
| double *disp; /* [3*natom_move,3*natom_move], NULL if unavailable */ | ||
| /* bond-order matrix in compressed sparse column (CSC) matrix format (0-based indexing) | ||
| * with insignificant bond orders (<0.01) truncated | ||
| * diagonal matrix entries are atomic valencies */ | ||
| /* > first index of each atom in CSC bond-order matrix */ | ||
| int *bond_index; /* [natom+1] */ | ||
| /* > list of atoms bonded to each atom in CSC format */ | ||
| int *bond_atom; /* [bond_index[natom]] */ | ||
| /* > bond order of atoms bonded to each atom in CSC format */ | ||
| double *bond_order; /* [bond_index[natom]] */ | ||
| /* (x,y,z) coordinates of each moveable lattice vectors (Angstroms) */ | ||
| double *lattice_update; /* [3*nlattice_move] */ | ||
| /* (x,y,z) heat gradients for each moveable lattice vector (kcal/mol/Angstrom) */ | ||
| double *lattice_deriv; /* [3*nlattice_move] */ | ||
| /* stress tensor (Gigapascals) in Voigt form (xx, yy, zz, yz, xz, xy) */ | ||
| double stress[6]; /* 0 if unavailable */ | ||
| /* number of MOPAC error messages (negative value indicates that allocation of error_msg failed) */ | ||
| int nerror; | ||
| /* text of MOPAC error messages */ | ||
| char **error_msg; /* [nerror][*] */ | ||
| }; | ||
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| /* data that describes the electronic state using standard molecular orbitals */ | ||
| struct mopac_state { | ||
| /* MOPAC data format is adapted from molkst_C and Common_arrays_C modules */ | ||
| /* > number of matrix elements in packed lower triangle matrix format */ | ||
| int mpack; /* 0 if state is unavailable */ | ||
| /* > flag for unrestricted Hartree-Fock ground state (0 == restricted, 1 == unrestricted) */ | ||
| int uhf; | ||
| /* > alpha density matrix */ | ||
| double *pa; /* [mpack] */ | ||
| /* > beta density matrix */ | ||
| double *pb; /* [mpack], NULL if uhf == 0 */ | ||
| }; | ||
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| /* data that describes the electronic state using localized molecular orbitals */ | ||
| struct mozyme_state { | ||
| /* MOZYME data format is adapted from molkst_C, Common_arrays_C, and MOZYME_C modules */ | ||
| /* > number of real atoms */ | ||
| int numat; /* 0 if state is unavailable */ | ||
| /* > number of Lewis bonds per real atom */ | ||
| int *nbonds; /* [numat] */ | ||
| /* > list of Lewis-bonded real atoms for each real atom */ | ||
| int *ibonds; /* [9,numat] */ | ||
| /* > number of orbitals per real atom */ | ||
| int *iorbs; /* [numat] */ | ||
| /* > number of occupied molecular orbitals */ | ||
| int noccupied; | ||
| /* > number of atoms in each occupied LMO */ | ||
| int *ncf; /* [noccupied] */ | ||
| /* > number of virtual molecular orbitals */ | ||
| int nvirtual; | ||
| /* > number of atoms in each virtual LMO */ | ||
| int *nce; /* [nvirtual] */ | ||
| /* > size of array icocc */ | ||
| int icocc_dim; | ||
| /* > index of each real atom in the occupied LMOs */ | ||
| int *icocc; /* [iccoc_dim] */ | ||
| /* > size of array icvir */ | ||
| int icvir_dim; | ||
| /* > index of each real atom in the virtual LMOs */ | ||
| int *icvir; /* [icvir_dim] */ | ||
| /* > size of array cocc */ | ||
| int cocc_dim; | ||
| /* > atomic orbital coefficients of the occupied LMOs */ | ||
| double *cocc; /* [cocc_dim] */ | ||
| /* > size of array cvir */ | ||
| int cvir_dim; | ||
| /* > atomic orbital coefficients of the virtual LMOs */ | ||
| double *cvir; /* [cvir_dim] */ | ||
| }; | ||
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| /* MOPAC electronic ground state calculation */ | ||
| void mopac_scf(struct mopac_system *system, | ||
| struct mopac_state *state, | ||
| struct mopac_properties *properties); | ||
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| /* MOPAC geometry relaxation */ | ||
| void mopac_relax(struct mopac_system *system, | ||
| struct mopac_state *state, | ||
| struct mopac_properties *properties); | ||
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| /* MOPAC vibrational calculation */ | ||
| void mopac_vibe(struct mopac_system *system, | ||
| struct mopac_state *state, | ||
| struct mopac_properties *properties); | ||
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| /* MOZYME electronic ground state calculation */ | ||
| void mozyme_scf(struct mopac_system *system, | ||
| struct mozyme_state *state, | ||
| struct mopac_properties *properties); | ||
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| /* MOZYME geometry relaxation */ | ||
| void mozyme_relax(struct mopac_system *system, | ||
| struct mozyme_state *state, | ||
| struct mopac_properties *properties); | ||
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| /* MOZYME vibrational calculation */ | ||
| void mozyme_vibe(struct mopac_system *system, | ||
| struct mozyme_state *state, | ||
| struct mopac_properties *properties); | ||
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| /* allocate memory for mopac_state */ | ||
| void create_mopac_state(struct mopac_state *state); | ||
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| /* allocate memory for mozyme_state */ | ||
| void create_mozyme_state(struct mozyme_state *state); | ||
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| /* deallocate memory in mopac_properties */ | ||
| void destroy_mopac_properties(struct mopac_properties *properties); | ||
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| /* deallocate memory in mopac_state */ | ||
| void destroy_mopac_state(struct mopac_state *state); | ||
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| /* deallocate memory in mozyme_state */ | ||
| void destroy_mozyme_state(struct mozyme_state *state); | ||
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| /* run MOPAC conventionally from an input file */ | ||
| int run_mopac_from_input(char *path_to_file); | ||
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| #endif |
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