Searched refs:fm_ref (Results 1 – 10 of 10) sorted by relevance
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_mo_types.F | 204 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)
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H A D | qs_active_space_methods.F | 180 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)
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H A D | almo_scf_qs.F | 622 CALL init_mo_set(mos(ispin)%mo_set, fm_ref=mo_fm_copy, name='fm_mo')
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H A D | xas_tdp_methods.F | 2497 CALL init_mo_set(mo_set, fm_ref=mo_coeff, name="PDOS XAS_TDP MOs")
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_mo_types.F | 248 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)
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H A D | qs_active_space_methods.F | 180 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)
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H A D | almo_scf_qs.F | 622 CALL init_mo_set(mos(ispin)%mo_set, fm_ref=mo_fm_copy, name='fm_mo')
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H A D | qs_scf_initialization.F | 680 fm_ref=mos(ispin)%mo_set%mo_coeff, &
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H A D | qs_tddfpt2_properties.F | 974 CALL init_mo_set(nto_set(i)%mo_set, fm_ref=tmat, name=nto_name(i))
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H A D | xas_tdp_methods.F | 2493 CALL init_mo_set(mo_set, fm_ref=mo_coeff, name="PDOS XAS_TDP MOs")
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