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Enable wfn_mix from precomputed virtuals

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Stefano Battaglia 2025-04-02 22:13:50 +02:00 • committed by GitHub
parent 422ac0d5e8
commit b88f787ca0
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1 changed files with 12 additions and 5 deletions
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17
src/qs_scf_wfn_mix.F
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@ -41,6 +41,7 @@ MODULE qs_scf_wfn_mix
USE qs_mo_methods, ONLY: calculate_orthonormality
USE qs_mo_types, ONLY: deallocate_mo_set,&
duplicate_mo_set,&
get_mo_set,&
mo_set_type
USE qs_scf_types, ONLY: qs_scf_env_type,&
special_diag_method_nr
@ -89,7 +90,7 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'wfn_mix'
CHARACTER(LEN=default_path_length) :: read_file_name
INTEGER :: handle, i_rep, ispin, mark_ind, mark_number, n_rep, orig_mo_index, &
INTEGER :: handle, homo, i_rep, ispin, mark_ind, mark_number, n_rep, nmo, orig_mo_index, &
orig_spin_index, orig_type, restart_unit, result_mo_index, result_spin_index
LOGICAL :: explicit, is_file, my_for_rtp, &
overwrite_mos, reverse_mo_index
@ -165,7 +166,7 @@ CONTAINS
CALL section_vals_val_get(update_section, "REVERSE_MO_INDEX", i_rep_section=i_rep, l_val=reverse_mo_index)
! First get a copy of the proper orig
! Origin is in the MO matrix
! Origin is in an occupied MO
IF (orig_type == wfn_mix_orig_occ) THEN
IF (reverse_mo_index) THEN
CALL cp_fm_to_fm(mos(orig_spin_index)%mo_coeff, matrix_x, 1, &
@ -174,13 +175,19 @@ CONTAINS
CALL cp_fm_to_fm(mos(orig_spin_index)%mo_coeff, matrix_x, 1, &
mos(orig_spin_index)%nmo - orig_mo_index + 1, 1)
END IF
! Origin is in the virtual matrix
! Origin is an unoccupied MO
ELSE IF (orig_type == wfn_mix_orig_virtual) THEN
IF (.NOT. ASSOCIATED(unoccupied_orbs)) &
CALL get_mo_set(mos(orig_spin_index), homo=homo, nmo=nmo)
! check whether the MO is already available in the original MO set
IF (orig_mo_index + homo <= nmo) THEN
CALL cp_fm_to_fm(mos(orig_spin_index)%mo_coeff, matrix_x, 1, orig_mo_index + homo, 1)
ELSE IF (.NOT. ASSOCIATED(unoccupied_orbs)) THEN
CALL cp_abort(__LOCATION__, &
"If ORIG_TYPE is set to VIRTUAL, the array unoccupied_orbs must be associated! "// &
"For instance, ask in the SCF section to compute virtual orbitals after the GS optimization.")
CALL cp_fm_to_fm(unoccupied_orbs(orig_spin_index), matrix_x, 1, orig_mo_index, 1)
ELSE
CALL cp_fm_to_fm(unoccupied_orbs(orig_spin_index), matrix_x, 1, orig_mo_index, 1)
END IF
! Origin is to be read from an external .wfn file
ELSE IF (orig_type == wfn_mix_orig_external) THEN