Searched refs:atom_of_state (Results 1 – 6 of 6) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xas_env_types.F | 82 INTEGER, DIMENSION(:), POINTER :: atom_of_state component 154 … centers_wfn, atom_of_state, exc_atoms, nexc_states, type_of_state, mykind_of_atom, & argument 166 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: atom_of_state, exc_atoms, nexc_states, & local 214 IF (PRESENT(atom_of_state)) atom_of_state => xas_env%atom_of_state 322 NULLIFY (xas_env%atom_of_state) 357 DEALLOCATE (xas_env%state_of_atom, xas_env%atom_of_state)
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H A D | xas_methods.F | 683 ALLOCATE (xas_env%atom_of_state(nexc_search)) 1526 NULLIFY (atom_of_state, centers_wfn, mykind_of_kind, state_of_atom, nexc_states) 1543 centers_wfn=centers_wfn, atom_of_state=atom_of_state, & 1562 atom_of_state = 0 1584 atom_of_state(istate) = iatom 1588 IF (atom_of_state(istate) /= 0) THEN 1593 iatom = atom_of_state(istate) 1625 IF (atom_of_state(istate) == iatom) THEN 1702 atom_of_state(chosen_state) = iat !? 1707 nexc_states(atom_of_state(chosen_state)) = nexc_states(atom_of_state(chosen_state)) + 1 [all …]
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H A D | qs_loc_methods.F | 519 INTEGER, DIMENSION(:), POINTER :: atom_of_state local 543 ALLOCATE (atom_of_state(nstate)) 544 atom_of_state = 0 564 atom_of_state(istate) = iatom 570 iatom = atom_of_state(istate) 583 DEALLOCATE (Qii, ziimax, atom_of_state, diag)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xas_env_types.F | 82 INTEGER, DIMENSION(:), POINTER :: atom_of_state component 154 … centers_wfn, atom_of_state, exc_atoms, nexc_states, type_of_state, mykind_of_atom, & argument 166 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: atom_of_state, exc_atoms, nexc_states, & local 214 IF (PRESENT(atom_of_state)) atom_of_state => xas_env%atom_of_state 322 NULLIFY (xas_env%atom_of_state) 357 DEALLOCATE (xas_env%state_of_atom, xas_env%atom_of_state)
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H A D | xas_methods.F | 683 ALLOCATE (xas_env%atom_of_state(nexc_search)) 1526 NULLIFY (atom_of_state, centers_wfn, mykind_of_kind, state_of_atom, nexc_states) 1543 centers_wfn=centers_wfn, atom_of_state=atom_of_state, & 1562 atom_of_state = 0 1584 atom_of_state(istate) = iatom 1588 IF (atom_of_state(istate) /= 0) THEN 1593 iatom = atom_of_state(istate) 1625 IF (atom_of_state(istate) == iatom) THEN 1702 atom_of_state(chosen_state) = iat !? 1707 nexc_states(atom_of_state(chosen_state)) = nexc_states(atom_of_state(chosen_state)) + 1 [all …]
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H A D | qs_loc_methods.F | 514 INTEGER, DIMENSION(:), POINTER :: atom_of_state local 538 ALLOCATE (atom_of_state(nstate)) 539 atom_of_state = 0 559 atom_of_state(istate) = iatom 565 iatom = atom_of_state(istate) 578 DEALLOCATE (Qii, ziimax, atom_of_state, diag)
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