INPUT CHANGED

svn-origin-rev: 12708
2026-07-29 06:35:28 -04:00 · 2013-02-13 16:11:05 +00:00 · 2013-02-13 16:11:05 +00:00 · dc32232873
commit dc32232873
parent 1f6280b8fb
27 changed files with 103 additions and 95 deletions
--- a/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp
+++ b/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp
@ -66,6 +66,8 @@
      &DIIS
       MAX_STEPS 10
       MAX_SD_STEPS 5
+#       &DIIS_INFO SILENT
+#       &END
      &END
    &END
    &REPLICA
--- a/tests/QS/regtest-gapw-1/CO_xastphh.inp
+++ b/tests/QS/regtest-gapw-1/CO_xastphh.inp
@ -74,6 +74,8 @@
      ATOMS_LIST    2
      ADDED_MOS     20
      &LOCALIZE
+        &PRINT
+        &END
      &END
      &PRINT
         &PROGRAM_RUN_INFO
--- a/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp
+++ b/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp
@ -33,13 +33,13 @@
    &END XC
    &LOCALIZE
       LIST 2 3 4 5
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &MOLECULAR_DIPOLES
        &END
      &END
    &END
+    &PRINT
+    &END
  &END DFT
  &SUBSYS
    &CELL
--- a/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp
+++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp
@ -32,13 +32,13 @@
      &END XC_FUNCTIONAL
    &END XC
    &LOCALIZE
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
      &END
    &END
+    &PRINT
+    &END
  &END DFT
  &SUBSYS
    &CELL
--- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp
+++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp
@ -33,13 +33,13 @@
    &END XC
    &LOCALIZE
       METHOD CRAZY
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
      &END
    &END
+    &PRINT
+    &END
  &END DFT
  &SUBSYS
    &CELL
--- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp
+++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp
@ -34,15 +34,15 @@
    &END XC
    &LOCALIZE
       METHOD CRAZY
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
        &WANNIER_SPREADS
        &END
      &END
    &END
+    &PRINT
+    &END
  &END DFT
  &SUBSYS
    &CELL
--- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp
+++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp
@ -34,15 +34,15 @@
    &END XC
    &LOCALIZE
      OUT_ITER_EACH 1
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
        &WANNIER_SPREADS
        &END
      &END
    &END
+    &PRINT
+    &END
  &END DFT
  &SUBSYS
    &CELL
--- a/tests/QS/regtest-gpw-4/H2O-debug-4.inp
+++ b/tests/QS/regtest-gpw-4/H2O-debug-4.inp
@ -18,9 +18,7 @@
      &END XC_FUNCTIONAL
    &END XC
    &LOCALIZE T
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
          IONS+CENTERS
          FORMAT XMOL
@ -36,6 +34,8 @@
        &END
      &END
    &END
+    &PRINT
+    &END
  &END DFT
  &SUBSYS
    &CELL
--- a/tests/QS/regtest-gpw-6/si8_lsd_broy_wc.inp
+++ b/tests/QS/regtest-gpw-6/si8_lsd_broy_wc.inp
@ -50,14 +50,14 @@
      METHOD L1SD
      MAX_ITER 100
      EPS_LOCALIZATION 1.0E-10
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
        &LOC_RESTART
        &END
-      &END LOCALIZATION
+      &END
+    &END
+    &PRINT
    &END
  &END DFT

--- a/tests/QS/regtest-gpw-6/si8_lsd_broy_wc_ene.inp
+++ b/tests/QS/regtest-gpw-6/si8_lsd_broy_wc_ene.inp
@ -49,12 +49,12 @@
      METHOD L1SD
      EPS_LOCALIZATION 1.0E-7
      ENERGY_RANGE  -10. -3.
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
-      &END LOCALIZATION
+      &END
+    &END
+    &PRINT
    &END
  &END DFT
  &SUBSYS
--- a/tests/QS/regtest-gpw-6/si8_lsd_broy_wc_list.inp
+++ b/tests/QS/regtest-gpw-6/si8_lsd_broy_wc_list.inp
@ -51,14 +51,14 @@
      MAX_ITER 30
      EPS_LOCALIZATION 1.0E-10
      LIST  3 4 5 6 7 8 9 
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
        &LOC_RESTART
        &END
-      &END LOCALIZATION
+      &END
+    &END
+    &PRINT
    &END
  &END DFT

--- a/tests/QS/regtest-gpw-6/si8_lsd_broy_wc_list_rst.inp
+++ b/tests/QS/regtest-gpw-6/si8_lsd_broy_wc_list_rst.inp
@ -54,14 +54,14 @@
      EPS_LOCALIZATION 1.0E-10
      LIST  3 4 5 6 7 8 9 
      RESTART
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
        &LOC_RESTART
        &END
-      &END LOCALIZATION
+      &END
+    &END
+    &PRINT
    &END
  &END DFT

--- a/tests/QS/regtest-gpw-6/si8_lsd_broy_wc_rst.inp
+++ b/tests/QS/regtest-gpw-6/si8_lsd_broy_wc_rst.inp
@ -53,14 +53,14 @@
      MAX_ITER 30
      EPS_LOCALIZATION 1.0E-10
      RESTART
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
        &LOC_RESTART
        &END
-      &END LOCALIZATION
+      &END 
+    &END
+    &PRINT
    &END
  &END DFT

--- a/tests/QS/regtest-gpw-6/si8_noort_broy_wc_direct_ene.inp
+++ b/tests/QS/regtest-gpw-6/si8_noort_broy_wc_direct_ene.inp
@ -48,12 +48,12 @@
      EPS_LOCALIZATION 1.0E-4
      MAX_ITER 1000
      ENERGY_RANGE  -10. -3. 
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
-      &END LOCALIZATION
+      &END 
+    &END
+    &PRINT
    &END
  &END DFT
  &SUBSYS
--- a/tests/QS/regtest-gpw-6/si8_noort_broy_wc_jacobi_all.inp
+++ b/tests/QS/regtest-gpw-6/si8_noort_broy_wc_jacobi_all.inp
@ -47,12 +47,12 @@
      METHOD JACOBI
      EPS_LOCALIZATION 1.0E-4
      MAX_ITER 100
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
-      &END LOCALIZATION
+      &END 
+    &END
+    &PRINT
    &END
  &END DFT
  &SUBSYS
--- a/tests/QS/regtest-gpw-6/si8_noort_broy_wc_jacobi_ene1.inp
+++ b/tests/QS/regtest-gpw-6/si8_noort_broy_wc_jacobi_ene1.inp
@ -49,12 +49,12 @@
      MAX_ITER 1000
      OUT_ITER_EACH 10
      ENERGY_RANGE  -8.6 3.02 
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
-      &END LOCALIZATION
+      &END 
+    &END
+    &PRINT
      &MO
        EIGENVALUES
        OCCUPATION_NUMBERS
--- a/tests/QS/regtest-gpw-6/si8_noort_broy_wc_jacobi_ene2.inp
+++ b/tests/QS/regtest-gpw-6/si8_noort_broy_wc_jacobi_ene2.inp
@ -48,12 +48,12 @@
      EPS_LOCALIZATION 1.0E-4
      MAX_ITER 100
      ENERGY_RANGE  -12.6 -2.02 
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
-      &END LOCALIZATION
+      &END 
+    &END
+    &PRINT
    &END
  &END DFT
  &SUBSYS
--- a/tests/QS/regtest-gpw-8/si8_broy_wc.inp
+++ b/tests/QS/regtest-gpw-8/si8_broy_wc.inp
@ -46,12 +46,12 @@
    &LOCALIZE
      METHOD L1SD
      EPS_LOCALIZATION 1.0E-10
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
-      &END LOCALIZATION
+      &END 
+    &END
+    &PRINT
    &END
  &END DFT
  &SUBSYS
--- a/tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp
+++ b/tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp
@ -47,12 +47,12 @@
      METHOD CRAZY
      EPS_LOCALIZATION 1.0E-10
 ##      ENERGY_RANGE  [eV] -10. -1.
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
-      &END LOCALIZATION
+      &END 
+    &END
+    &PRINT
    &END
  &END DFT
  &SUBSYS
--- a/tests/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp
+++ b/tests/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp
@ -47,12 +47,12 @@
      METHOD CRAZY
      EPS_LOCALIZATION 1.0E-10
      ENERGY_RANGE -12.6 -2.062
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
-      &END LOCALIZATION
+      &END 
+    &END
+    &PRINT
    &END
  &END DFT
  &SUBSYS
--- a/tests/QS/regtest-nmr-1/H2O-NMR-1.inp
+++ b/tests/QS/regtest-nmr-1/H2O-NMR-1.inp
@ -23,7 +23,11 @@
  &PROPERTIES
    &LINRES
       &LOCALIZE
-          MAX_ITER 1
+          MAX_ITER 20
+           &PRINT
+              &LOC_RESTART
+              &END
+           &END
       &END
       MAX_ITER 10
       RESTART_EVERY 5
--- a/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp
+++ b/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp
@ -19,12 +19,12 @@
    &LOCALIZE
      METHOD L1SD
      EPS_LOCALIZATION 1.0E-10
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
-      &END LOCALIZATION
+      &END
+    &END
+    &PRINT
    &END PRINT
  &END DFT
  &SUBSYS
--- a/tests/QS/regtest-ot/H2O-geo-ot-mols.inp
+++ b/tests/QS/regtest-ot/H2O-geo-ot-mols.inp
@ -6,13 +6,13 @@
        NHOMO 1
        WRITE_CUBE FALSE
      &END
-      &LOCALIZATION
+    &END
+    &LOCALIZE
+      &PRINT
        &MOLECULAR_STATES
        &END
      &END
    &END
-    &LOCALIZE
-    &END
    BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
    POTENTIAL_FILE_NAME ../POTENTIAL
    &MGRID
--- a/tests/QS/regtest-rtp/H2O_excit_emd.inp
+++ b/tests/QS/regtest-rtp/H2O_excit_emd.inp
@ -27,6 +27,15 @@
      EPS_LOCALIZATION 1.0E-10
      STATES UNOCCUPIED
      LIST_UNOCCUPIED 1..12
+      &PRINT
+        &WANNIER_CENTERS
+        &END
+        &MOLECULAR_STATES
+           MARK_STATES 1 2
+           &CUBES
+           &END
+        &END
+      &END
    &END
    &REAL_TIME_PROPAGATION
       MAX_ITER 8
@ -43,15 +52,6 @@
        &END
      &END
 
-      &LOCALIZATION
-        &WANNIER_CENTERS
-        &END
-        &MOLECULAR_STATES
-           MARK_STATES 1 2
-           &CUBES
-           &END
-        &END
-      &END LOCALIZATION
      &MO_CUBES
          NHOMO 4
          NLUMO 4
--- a/tests/QS/regtest-rtp/wfn_mix_loc-0.inp
+++ b/tests/QS/regtest-rtp/wfn_mix_loc-0.inp
@ -27,14 +27,14 @@
      EPS_LOCALIZATION 1.0E-10
      STATES UNOCCUPIED
      LIST_UNOCCUPIED 1..4
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
        &MOLECULAR_STATES
        &END
-      &END LOCALIZATION
+      &END 
+    &END
+    &PRINT
      &MO_CUBES
          NHOMO 4
          NLUMO 4
--- a/tests/QS/regtest-rtp/wfn_mix_loc-1.inp
+++ b/tests/QS/regtest-rtp/wfn_mix_loc-1.inp
@ -37,14 +37,14 @@
      EPS_LOCALIZATION 1.0E-10
      STATES UNOCCUPIED
      LIST_UNOCCUPIED 1..4
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
        &MOLECULAR_STATES
        &END
-      &END LOCALIZATION
+      &END 
+    &END
+    &PRINT
      &E_DENSITY_CUBE
      &END
      &MO_CUBES
--- a/tests/QS/regtest-rtp/wfn_mix_loc_mark-0.inp
+++ b/tests/QS/regtest-rtp/wfn_mix_loc_mark-0.inp
@ -28,16 +28,16 @@
      STATES ALL
      LIST 1..4
      LIST_UNOCCUPIED 1..4
-    &END
-    &PRINT
-      &LOCALIZATION
+      &PRINT
        &WANNIER_CENTERS
        &END
        &MOLECULAR_STATES
           MARK_STATES 1 2
           MARK_STATES 1 1
        &END
-      &END LOCALIZATION
+      &END
+    &END
+    &PRINT
      &MO_CUBES
          NHOMO 4
          NLUMO 4