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Searched refs:atom_of_state (Results 1 – 6 of 6) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxas_env_types.F82 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)
H A Dxas_methods.F683 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 …]
H A Dqs_loc_methods.F519 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxas_env_types.F82 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)
H A Dxas_methods.F683 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 …]
H A Dqs_loc_methods.F514 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)