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wfn_mix fixed reverse_index key bug

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Andre Borrfors 2024-07-18 16:27:21 +02:00 • committed by Ole Schütt
parent ca13a2bc0f
commit 4e0d97480b
2 changed files with 5 additions and 5 deletions
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2
src/input_cp2k_print_dft.F
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@ -2439,7 +2439,7 @@ CONTAINS
CALL section_create(subsection, __LOCATION__, name="UPDATE", &
description="Update a result MO with with a linear combination of original MOs."// &
" This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x.\n "// &
" This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
"RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
n_keywords=1, n_subsections=0, repeats=.TRUE.)

8
src/qs_scf_wfn_mix.F
View file

@ -154,7 +154,7 @@ CONTAINS
CALL section_vals_val_get(update_section, "ORIG_MO_INDEX", i_rep_section=i_rep, i_val=orig_mo_index)
CALL section_vals_val_get(update_section, "ORIG_MARKED_STATE", i_rep_section=i_rep, i_val=mark_number)
CALL section_vals_val_get(update_section, "ORIG_SPIN_INDEX", i_rep_section=i_rep, i_val=orig_spin_index)
! orig_scal is the 'b' coefficient
! orig_scale is the 'b' coefficient
CALL section_vals_val_get(update_section, "ORIG_SCALE", i_rep_section=i_rep, r_val=orig_scale)
IF (orig_type == wfn_mix_orig_virtual) mark_ind = 2
@ -162,7 +162,7 @@ CONTAINS
CALL section_vals_val_get(wfn_mix_section, "OVERWRITE_MOS", l_val=overwrite_mos)
CALL section_vals_val_get(update_section, "REVERSE_MO_INDEX", l_val=reverse_mo_index)
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
@ -174,7 +174,7 @@ 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
! Orgin is in the virtual matrix
! Origin is in the virtual matrix
ELSE IF (orig_type == wfn_mix_orig_virtual) THEN
IF (.NOT. ASSOCIATED(unoccupied_orbs)) &
CALL cp_abort(__LOCATION__, &
@ -182,7 +182,7 @@ CONTAINS
"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)
! Orgin is to be read from an external .wfn file
! Origin is to be read from an external .wfn file
ELSE IF (orig_type == wfn_mix_orig_external) THEN
CALL section_vals_val_get(update_section, "ORIG_EXT_FILE_NAME", i_rep_section=i_rep, &
c_val=read_file_name)