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Searched refs:atom_to_molecule (Results 1 – 24 of 24) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dkg_environment_types.F104 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_to_molecule component
158 IF (ALLOCATED(kg_env%atom_to_molecule)) DEALLOCATE (kg_env%atom_to_molecule)
H A Dkg_tnadd_mat.F106 … 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)
H A Ddm_ls_scf_types.F44 INTEGER, DIMENSION(:), ALLOCATABLE :: atom_to_molecule component
178 DEALLOCATE (ls_scf_env%ls_mstruct%atom_to_molecule)
H A Dqs_energy_init.F183 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)
H A Dkg_environment.F579 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)
H A Ddm_ls_scf_qs.F136 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
H A Ddm_ls_scf_create.F125 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)
H A Dkg_correction.F432 imol = kg_env%atom_to_molecule(iatom)
591 imol = kg_env%atom_to_molecule(iatom)
H A Ddm_ls_scf_methods.F263 …IF (ls_mstruct%atom_to_molecule(iblock_row) == ls_mstruct%atom_to_molecule(iblock_col)) block_need…
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dkg_environment_types.F105 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_to_molecule component
175 IF (ALLOCATED(kg_env%atom_to_molecule)) DEALLOCATE (kg_env%atom_to_molecule)
H A Dkg_tnadd_mat.F106 … 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)
H A Ddm_ls_scf_types.F44 INTEGER, DIMENSION(:), ALLOCATABLE :: atom_to_molecule component
176 DEALLOCATE (ls_scf_env%ls_mstruct%atom_to_molecule)
H A Dqs_energy_init.F183 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)
H A Dkg_environment.F710 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)
H A Ddm_ls_scf_qs.F136 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
H A Ddm_ls_scf_create.F124 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)
H A Dkg_correction.F339 imol = kg_env%atom_to_molecule(iatom)
498 imol = kg_env%atom_to_molecule(iatom)
H A Ddm_ls_scf_methods.F266 …IF (ls_mstruct%atom_to_molecule(iblock_row) == ls_mstruct%atom_to_molecule(iblock_col)) block_need…
/dports/science/lammps/lammps-stable_29Sep2021/lib/atc/
H A DMoleculeSet.cpp62 int *molecule = lammps_->atom_to_molecule(); in initialize()
214 int *molecule = lammps_->atom_to_molecule(); in reset()
H A DLammpsInterface.h370 int * atom_to_molecule() const;
H A DLammpsInterface.cpp310 int * LammpsInterface::atom_to_molecule() const { return lammps_->atom->molecule; } in atom_to_molecule() function in ATC::LammpsInterface
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/atc/
H A DMoleculeSet.cpp62 int *molecule = lammps_->atom_to_molecule(); in initialize()
214 int *molecule = lammps_->atom_to_molecule(); in reset()
H A DLammpsInterface.h345 int * atom_to_molecule() const;
H A DLammpsInterface.cpp282 int * LammpsInterface::atom_to_molecule() const { return lammps_->atom->molecule; } in atom_to_molecule() function in ATC::LammpsInterface