LSD and G-space mixing (#1719)

* gspace mixing with lsd * prettify * GMIX_P is needed when GAPW and G-space mixing * check that GMIX_P is active for mixing the gapw densities * g-space mixing with spin polarized uses spin up and spin down densities rather than spin up density and spin up minus spin down density * pretty * changed tolerance * reference changed
cp2k · Nov 2, 2021 · e6ceced · e6ceced
1 parent e840aa2
commit e6ceced
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Showing 8 changed files with 235 additions and 119 deletions.
diff --git a/src/qs_density_mixing_types.F b/src/qs_density_mixing_types.F
@@ -56,7 +56,7 @@ MODULE qs_density_mixing_types
 
    TYPE mixing_storage_type
       INTEGER                                           :: ref_count
-      INTEGER                                           :: ig_max, ncall, nbuffer, n_simple_mix, &
+      INTEGER                                           :: ig_max, ncall, ncall_p(2), nbuffer, n_simple_mix, &
                                                            nskip_mixing, p_metric_method
       INTEGER, POINTER, DIMENSION(:)                    :: ig_global_index
       LOGICAL                                           :: gmix_p
@@ -70,8 +70,8 @@ MODULE qs_density_mixing_types
       REAL(KIND=dp), DIMENSION(:), POINTER              :: kerker_factor
       REAL(KIND=dp), DIMENSION(:), POINTER              :: special_metric
       REAL(KIND=dp), DIMENSION(:, :), POINTER           :: weight
-      REAL(KIND=dp), DIMENSION(:, :), POINTER           :: norm_res_buffer, pulay_matrix
-      REAL(KIND=dp), DIMENSION(:, :, :), POINTER        :: fmat, gmat, smat
+      REAL(KIND=dp), DIMENSION(:, :), POINTER           :: norm_res_buffer
+      REAL(KIND=dp), DIMENSION(:, :, :), POINTER        :: fmat, gmat, pulay_matrix, smat
       !
       INTEGER                                           :: nat_local, max_shell
       REAL(KIND=dp), DIMENSION(:, :, :), POINTER        :: acharge
@@ -121,6 +121,7 @@ SUBROUTINE mixing_storage_create(mixing_store, mixing_section, mixing_method, ec
       mixing_store%nbuffer = 0
       mixing_store%n_simple_mix = 0
       mixing_store%ncall = 0
+      mixing_store%ncall_p = 0
       mixing_store%alpha = 1.0_dp
       mixing_store%pulay_beta = 1.0_dp
       mixing_store%beta = 1.0_dp

diff --git a/src/qs_gspace_mixing.F b/src/qs_gspace_mixing.F
diff --git a/src/qs_mixing_utils.F b/src/qs_mixing_utils.F
@@ -215,7 +215,7 @@ SUBROUTINE mixing_allocate(qs_env, mixing_method, p_mix_new, p_delta, nspins, mi
          END IF
          IF (mixing_method == pulay_mixing_nr) THEN
             IF (ASSOCIATED(mixing_store%pulay_matrix)) DEALLOCATE (mixing_store%pulay_matrix)
-            ALLOCATE (mixing_store%pulay_matrix(nbuffer, nbuffer))
+            ALLOCATE (mixing_store%pulay_matrix(nbuffer, nbuffer, nspins))
             mixing_store%pulay_matrix = 0.0_dp
          ELSEIF (mixing_method == broyden_mixing_nr) THEN
             IF (ASSOCIATED(mixing_store%abroy)) DEALLOCATE (mixing_store%abroy)
@@ -280,7 +280,7 @@ SUBROUTINE mixing_allocate(qs_env, mixing_method, p_mix_new, p_delta, nspins, mi
          !   *** allocate pulay
          IF (mixing_method == pulay_mixing_nr) THEN
             IF (.NOT. ASSOCIATED(mixing_store%pulay_matrix)) THEN
-               ALLOCATE (mixing_store%pulay_matrix(nbuffer, nbuffer))
+               ALLOCATE (mixing_store%pulay_matrix(nbuffer, nbuffer, nspins))
             END IF
 
             IF (.NOT. ASSOCIATED(mixing_store%rhoin_buffer)) THEN

diff --git a/tests/QS/regtest-gapw-1/TEST_FILES b/tests/QS/regtest-gapw-1/TEST_FILES
@@ -16,8 +16,8 @@ CH3SH_xastpfh_list.inp                                 1       5e-7            -
 # density mixing
 c8_pmix_gapw_all.inp                                   1      4e-04            -302.63376760933824
 c8_pmix_gapw_all_xashh.inp                             1      1e-04            -297.77088288250752
-c8_broy_gapw_all.inp                                   1      1e-13            -303.76231051467545
-c8_broy_gapw_all_xashh.inp                             1      2e-11            -296.95066303779714
+c8_broy_gapw_all.inp                                   1      1e-13            -303.71942702489218
+c8_broy_gapw_all_xashh.inp                             1      2e-11            -294.57321406651721
 # different scf_env
 CO_xastpfh_gsot.inp                                    1      8e-14             -79.09997113686542
 # XAS TP choice of core occ from input

diff --git a/tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp b/tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp
@@ -38,6 +38,7 @@
           ALPHA   0.1
           BETA  1.0
           NBUFFER 8
+          GMIX_P
       &END
       ADDED_MOS   20 20
     &END SCF

diff --git a/tests/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp b/tests/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp
@@ -38,6 +38,7 @@
           ALPHA   0.2
           BETA  1.0
           NBUFFER 8
+          GMIX_P
       &END
       ADDED_MOS   20 20
     &END SCF
@@ -59,6 +60,7 @@
            ALPHA 0.1
            BETA 1.5
            NBUFFER 8
+           GMIX_P
         &END MIXING
       &END
 

diff --git a/tests/QS/regtest-gpw-5/TEST_FILES b/tests/QS/regtest-gpw-5/TEST_FILES
@@ -8,7 +8,7 @@ si8_pmix.inp                                           1      7e-14            -
 si8_kerker.inp                                         1      1e-13            -31.15224294859119
 si8_pulay.inp                                          1      2e-13            -31.16058546019718
 si8_broy.inp                                           1      7e-14            -31.14863007620936
-si8_pulay_md.inp                                       1      3e-14            -31.16148751713639
+si8_pulay_md.inp                                       1      3e-12            -31.16216174849309
 si8_pulay_skip.inp                                     1      5e-14            -31.16145405092692
 # cholesky methods
 si8_pulay_reduce.inp                                   1      2e-13            -31.16058546019707

diff --git a/tests/QS/regtest-gpw-6-3/TEST_FILES b/tests/QS/regtest-gpw-6-3/TEST_FILES
@@ -1,7 +1,7 @@
 si8_lsd_broy_wc_rst.inp                               23      2e-09                2111.2137083255
 si8_lsd_broy_wc_list.inp                              23      4e-10                 992.1693045962
 si8_lsd_broy_wc_list_rst.inp                          23      4e-10                 991.9475824044
-si8_lsd_broy_fm0.2.inp                                48    1.0E-14                      -0.049499
+si8_lsd_broy_fm0.2.inp                                48    1.0E-14                      -0.050162
 #
 c8_kerker.inp                                          1      1e-13             -44.11857062837854
 c8_pmix.inp                                            1      2e-13             -43.56688833744322