diff --git a/src/input_cp2k_print_dft.F b/src/input_cp2k_print_dft.F index ce02401fb7..e0478368a2 100644 --- a/src/input_cp2k_print_dft.F +++ b/src/input_cp2k_print_dft.F @@ -2439,7 +2439,7 @@ SUBROUTINE create_wfn_mix_section(section) 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.) diff --git a/src/qs_scf_wfn_mix.F b/src/qs_scf_wfn_mix.F index b488dd6c20..f92f539630 100644 --- a/src/qs_scf_wfn_mix.F +++ b/src/qs_scf_wfn_mix.F @@ -154,7 +154,7 @@ SUBROUTINE wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, output 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 @@ SUBROUTINE wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, output 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 @@ SUBROUTINE wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, output 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 @@ SUBROUTINE wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, output "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)