/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | kg_environment_types.F | 104 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_to_molecule component 158 IF (ALLOCATED(kg_env%atom_to_molecule)) DEALLOCATE (kg_env%atom_to_molecule)
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H A D | kg_tnadd_mat.F | 106 … INTEGER, DIMENSION(:), POINTER :: atom_to_molecule, col_blk_sizes, la_max, & local 140 atom_to_molecule => kg_env%atom_to_molecule 251 imol = atom_to_molecule(iatom) 252 jmol = atom_to_molecule(jatom) 363 kmol = atom_to_molecule(katom)
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H A D | dm_ls_scf_types.F | 44 INTEGER, DIMENSION(:), ALLOCATABLE :: atom_to_molecule component 178 DEALLOCATE (ls_scf_env%ls_mstruct%atom_to_molecule)
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H A D | qs_energy_init.F | 183 IF (.NOT. ALLOCATED(kg_env%atom_to_molecule)) THEN 184 ALLOCATE (kg_env%atom_to_molecule(natom)) 186 CALL molecule_of_atom(molecule_set, atom_to_mol=kg_env%atom_to_molecule)
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H A D | kg_environment.F | 579 imol = kg_env%atom_to_molecule(iatom) 580 jmol = kg_env%atom_to_molecule(jatom) 599 imol = kg_env%atom_to_molecule(iatom) 600 jmol = kg_env%atom_to_molecule(jatom)
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H A D | dm_ls_scf_qs.F | 136 nmol = MAXVAL(ls_mstruct%atom_to_molecule) 141 atom_to_cluster(iatom) = ls_mstruct%atom_to_molecule(iatom) 146 IF (ls_mstruct%atom_to_molecule(jatom) == atom_to_cluster(iatom)) THEN
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H A D | dm_ls_scf_create.F | 125 ALLOCATE (ls_scf_env%ls_mstruct%atom_to_molecule(ls_scf_env%natoms)) 127 CALL molecule_of_atom(molecule_set, atom_to_mol=ls_scf_env%ls_mstruct%atom_to_molecule)
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H A D | kg_correction.F | 432 imol = kg_env%atom_to_molecule(iatom) 591 imol = kg_env%atom_to_molecule(iatom)
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H A D | dm_ls_scf_methods.F | 263 …IF (ls_mstruct%atom_to_molecule(iblock_row) == ls_mstruct%atom_to_molecule(iblock_col)) block_need…
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | kg_environment_types.F | 105 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_to_molecule component 175 IF (ALLOCATED(kg_env%atom_to_molecule)) DEALLOCATE (kg_env%atom_to_molecule)
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H A D | kg_tnadd_mat.F | 106 … INTEGER, DIMENSION(:), POINTER :: atom_to_molecule, col_blk_sizes, la_max, & local 140 atom_to_molecule => kg_env%atom_to_molecule 251 imol = atom_to_molecule(iatom) 252 jmol = atom_to_molecule(jatom) 363 kmol = atom_to_molecule(katom)
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H A D | dm_ls_scf_types.F | 44 INTEGER, DIMENSION(:), ALLOCATABLE :: atom_to_molecule component 176 DEALLOCATE (ls_scf_env%ls_mstruct%atom_to_molecule)
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H A D | qs_energy_init.F | 183 IF (.NOT. ALLOCATED(kg_env%atom_to_molecule)) THEN 184 ALLOCATE (kg_env%atom_to_molecule(natom)) 186 CALL molecule_of_atom(molecule_set, atom_to_mol=kg_env%atom_to_molecule)
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H A D | kg_environment.F | 710 imol = kg_env%atom_to_molecule(iatom) 711 jmol = kg_env%atom_to_molecule(jatom) 730 imol = kg_env%atom_to_molecule(iatom) 731 jmol = kg_env%atom_to_molecule(jatom)
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H A D | dm_ls_scf_qs.F | 136 nmol = MAXVAL(ls_mstruct%atom_to_molecule) 141 atom_to_cluster(iatom) = ls_mstruct%atom_to_molecule(iatom) 146 IF (ls_mstruct%atom_to_molecule(jatom) == atom_to_cluster(iatom)) THEN
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H A D | dm_ls_scf_create.F | 124 ALLOCATE (ls_scf_env%ls_mstruct%atom_to_molecule(ls_scf_env%natoms)) 126 CALL molecule_of_atom(molecule_set, atom_to_mol=ls_scf_env%ls_mstruct%atom_to_molecule)
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H A D | kg_correction.F | 339 imol = kg_env%atom_to_molecule(iatom) 498 imol = kg_env%atom_to_molecule(iatom)
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H A D | dm_ls_scf_methods.F | 266 …IF (ls_mstruct%atom_to_molecule(iblock_row) == ls_mstruct%atom_to_molecule(iblock_col)) block_need…
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/dports/science/lammps/lammps-stable_29Sep2021/lib/atc/ |
H A D | MoleculeSet.cpp | 62 int *molecule = lammps_->atom_to_molecule(); in initialize() 214 int *molecule = lammps_->atom_to_molecule(); in reset()
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H A D | LammpsInterface.h | 370 int * atom_to_molecule() const;
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H A D | LammpsInterface.cpp | 310 int * LammpsInterface::atom_to_molecule() const { return lammps_->atom->molecule; } in atom_to_molecule() function in ATC::LammpsInterface
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/atc/ |
H A D | MoleculeSet.cpp | 62 int *molecule = lammps_->atom_to_molecule(); in initialize() 214 int *molecule = lammps_->atom_to_molecule(); in reset()
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H A D | LammpsInterface.h | 345 int * atom_to_molecule() const;
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H A D | LammpsInterface.cpp | 282 int * LammpsInterface::atom_to_molecule() const { return lammps_->atom->molecule; } in atom_to_molecule() function in ATC::LammpsInterface
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