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Searched refs:fm_ref (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_mo_types.F204 SUBROUTINE init_mo_set(mo_set, fm_pool, fm_ref, name) argument
208 TYPE(cp_fm_type), OPTIONAL, POINTER :: fm_ref local
220 CPASSERT(PRESENT(fm_pool) .OR. PRESENT(fm_ref))
224 ELSE IF (PRESENT(fm_ref)) THEN
225 CPASSERT(ASSOCIATED(fm_ref))
226 CALL cp_fm_create(mo_set%mo_coeff, fm_ref%matrix_struct, name=name)
H A Dqs_active_space_methods.F180 TYPE(cp_fm_type), POINTER :: fm_ref, fm_target, fmat, mo_coeff local
352 CALL get_mo_set(mos(1)%mo_set, mo_coeff=fm_ref, nao=nao)
361 CALL init_mo_set(mo_set, fm_ref=fm_ref, name="Active Space MO")
368 CALL init_mo_set(mo_set, fm_ref=fm_ref, name="Inactive Space MO")
455 CALL get_mo_set(mos(ispin)%mo_set, mo_coeff=fm_ref, nmo=nmo)
456 CALL calculate_subspace_eigenvalues(fm_ref, ks_matrix(ispin)%matrix, &
462 CALL cp_fm_to_fm(fm_ref, fm_target, ncol, 1, 1)
467 CALL cp_fm_to_fm(fm_ref, fm_target, ncol, ninactive_orb(ispin) + 1, 1)
H A Dalmo_scf_qs.F622 CALL init_mo_set(mos(ispin)%mo_set, fm_ref=mo_fm_copy, name='fm_mo')
H A Dxas_tdp_methods.F2497 CALL init_mo_set(mo_set, fm_ref=mo_coeff, name="PDOS XAS_TDP MOs")
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_mo_types.F248 SUBROUTINE init_mo_set(mo_set, fm_pool, fm_ref, name) argument
252 TYPE(cp_fm_type), OPTIONAL, POINTER :: fm_ref local
264 CPASSERT(PRESENT(fm_pool) .OR. PRESENT(fm_ref))
268 ELSE IF (PRESENT(fm_ref)) THEN
269 CPASSERT(ASSOCIATED(fm_ref))
270 CALL cp_fm_create(mo_set%mo_coeff, fm_ref%matrix_struct, name=name)
H A Dqs_active_space_methods.F180 TYPE(cp_fm_type), POINTER :: fm_ref, fm_target, fmat, mo_coeff local
352 CALL get_mo_set(mos(1)%mo_set, mo_coeff=fm_ref, nao=nao)
361 CALL init_mo_set(mo_set, fm_ref=fm_ref, name="Active Space MO")
368 CALL init_mo_set(mo_set, fm_ref=fm_ref, name="Inactive Space MO")
455 CALL get_mo_set(mos(ispin)%mo_set, mo_coeff=fm_ref, nmo=nmo)
456 CALL calculate_subspace_eigenvalues(fm_ref, ks_matrix(ispin)%matrix, &
462 CALL cp_fm_to_fm(fm_ref, fm_target, ncol, 1, 1)
467 CALL cp_fm_to_fm(fm_ref, fm_target, ncol, ninactive_orb(ispin) + 1, 1)
H A Dalmo_scf_qs.F622 CALL init_mo_set(mos(ispin)%mo_set, fm_ref=mo_fm_copy, name='fm_mo')
H A Dqs_scf_initialization.F680 fm_ref=mos(ispin)%mo_set%mo_coeff, &
H A Dqs_tddfpt2_properties.F974 CALL init_mo_set(nto_set(i)%mo_set, fm_ref=tmat, name=nto_name(i))
H A Dxas_tdp_methods.F2493 CALL init_mo_set(mo_set, fm_ref=mo_coeff, name="PDOS XAS_TDP MOs")