wfn_mix fixed reverse_index key bug

hfp · Jul 23, 2024 · 4e0d974 · 4e0d974
1 parent ca13a2b
commit 4e0d974
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Showing 2 changed files with 5 additions and 5 deletions.
diff --git 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
@@ -154,15 +154,15 @@ 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
             IF (mark_number .GT. 0) orig_mo_index = marked_states(mark_number, orig_spin_index, mark_ind)
 
             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
@@ -174,15 +174,15 @@ 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__, &
                                 "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)
 
-               ! 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)