Added option in TP-XAS: write a full restart file from the XAS-SCF (#…

…1958)
cp2k · Feb 23, 2022 · f2b1148 · f2b1148
1 parent afe1d75
commit f2b1148
Show file tree

Hide file tree

Showing 5 changed files with 48 additions and 4 deletions.
diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F
@@ -7283,6 +7283,15 @@ SUBROUTINE create_xas_section(section)
       CALL section_add_subsection(subsection, print_key)
       CALL section_release(print_key)
 
+      CALL cp_print_key_section_create(print_key, __LOCATION__, "FULL_RESTART", &
+                                       description="Controls the dumping of a standard MO restart file "// &
+                                       "where coefficients and occupation numbers are those of the TP scheme,"// &
+                                       "i.e. with emptied core state.", &
+                                       print_level=high_print_level, common_iter_levels=3, each_iter_names=s2a("XAS_SCF"), &
+                                       add_last=add_last_numeric, each_iter_values=(/3/), filename="")
+      CALL section_add_subsection(subsection, print_key)
+      CALL section_release(print_key)
+
       CALL cp_print_key_section_create(print_key, __LOCATION__, "CLS_FUNCTION_CUBES", &
                                        description="Controls the printing of the relaxed orbitals ", &
                                        print_level=high_print_level, common_iter_levels=3, add_last=add_last_numeric, filename="")

diff --git a/src/qs_mo_io.F b/src/qs_mo_io.F
@@ -91,7 +91,8 @@ MODULE qs_mo_io
              write_dm_binary_restart, &
              write_mo_set_to_output_unit, &
              write_mo_set_to_restart, &
-             read_mo_set_from_restart
+             read_mo_set_from_restart, &
+             write_mo_set_low
 
 CONTAINS
 

diff --git a/src/xas_restart.F b/src/xas_restart.F
@@ -47,12 +47,15 @@ MODULE xas_restart
                                               default_string_length,&
                                               dp
    USE message_passing,                 ONLY: mp_bcast
+   USE particle_types,                  ONLY: particle_type
    USE qs_density_matrices,             ONLY: calculate_density_matrix
    USE qs_environment_types,            ONLY: get_qs_env,&
                                               qs_environment_type
+   USE qs_kind_types,                   ONLY: qs_kind_type
    USE qs_ks_types,                     ONLY: qs_ks_did_change
    USE qs_mixing_utils,                 ONLY: mixing_init
-   USE qs_mo_io,                        ONLY: wfn_restart_file_name
+   USE qs_mo_io,                        ONLY: wfn_restart_file_name,&
+                                              write_mo_set_low
    USE qs_mo_occupation,                ONLY: set_mo_occupation
    USE qs_mo_types,                     ONLY: get_mo_set,&
                                               mo_set_p_type,&
@@ -293,10 +296,12 @@ SUBROUTINE xas_write_restart(xas_env, xas_section, qs_env, xas_method, iatom, is
       TYPE(cp_fm_type), POINTER                          :: mo_coeff
       TYPE(cp_logger_type), POINTER                      :: logger
       TYPE(mo_set_p_type), DIMENSION(:), POINTER         :: mos
+      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
+      TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
       TYPE(section_vals_type), POINTER                   :: print_key
 
       CALL timeset(routineN, handle)
-      NULLIFY (mos, logger, print_key)
+      NULLIFY (mos, logger, print_key, particle_set, qs_kind_set)
       logger => cp_get_default_logger()
 
       CALL get_xas_env(xas_env=xas_env, occ_estate=occ_estate, xas_estate=xas_estate, &
@@ -350,6 +355,21 @@ SUBROUTINE xas_write_restart(xas_env, xas_section, qs_env, xas_method, iatom, is
          CALL cp_print_key_finished_output(rst_unit, logger, xas_section, &
                                            "PRINT%RESTART")
       END IF
+
+      IF (BTEST(cp_print_key_should_output(logger%iter_info, &
+                                           xas_section, "PRINT%FULL_RESTART", used_print_key=print_key), &
+                cp_p_file)) THEN
+         rst_unit = cp_print_key_unit_nr(logger, xas_section, "PRINT%FULL_RESTART", &
+                                         extension="_full.rst", file_status="REPLACE", file_action="WRITE", &
+                                         file_form="UNFORMATTED", middle_name=TRIM(my_middle))
+
+         CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, qs_kind_set=qs_kind_set)
+         CALL write_mo_set_low(mos, particle_set=particle_set, &
+                               qs_kind_set=qs_kind_set, ires=rst_unit)
+         CALL cp_print_key_finished_output(rst_unit, logger, xas_section, "PRINT%FULL_RESTART")
+
+      END IF
+
       CALL timestop(handle)
 
    END SUBROUTINE xas_write_restart

diff --git a/src/xas_tp_scf.F b/src/xas_tp_scf.F
@@ -77,6 +77,7 @@ MODULE xas_tp_scf
                                               localized_wfn_control_type,&
                                               qs_loc_env_new_type
    USE qs_mixing_utils,                 ONLY: self_consistency_check
+   USE qs_mo_io,                        ONLY: write_mo_set_to_restart
    USE qs_mo_methods,                   ONLY: calculate_subspace_eigenvalues
    USE qs_mo_occupation,                ONLY: set_mo_occupation
    USE qs_mo_types,                     ONLY: get_mo_set,&
@@ -156,17 +157,20 @@ SUBROUTINE xas_do_tp_scf(dft_control, xas_env, iatom, istate, scf_env, qs_env, &
       TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: matrix_ks, matrix_s
       TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: rho_ao_kp
       TYPE(mo_set_p_type), DIMENSION(:), POINTER         :: mos
+      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
       TYPE(qs_charges_type), POINTER                     :: qs_charges
       TYPE(qs_energy_type), POINTER                      :: energy
+      TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
       TYPE(qs_ks_env_type), POINTER                      :: ks_env
       TYPE(qs_rho_type), POINTER                         :: rho
       TYPE(scf_control_type), POINTER                    :: scf_control
+      TYPE(section_vals_type), POINTER                   :: dft_section
       TYPE(xas_control_type), POINTER                    :: xas_control
 
       CALL timeset(routineN, handle)
       NULLIFY (xas_control, matrix_s, matrix_ks, para_env, rho_ao_kp)
       NULLIFY (rho, energy, scf_control, logger, ks_env, mos, atomic_kind_set)
-      NULLIFY (qs_charges)
+      NULLIFY (qs_charges, particle_set, qs_kind_set)
 
       logger => cp_get_default_logger()
       t1 = m_walltime()
@@ -331,6 +335,10 @@ SUBROUTINE xas_do_tp_scf(dft_control, xas_env, iatom, istate, scf_env, qs_env, &
          CALL xas_write_restart(xas_env, xas_section, qs_env, xas_control%xas_method, &
                                 iatom, istate)
 
+         dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
+         CALL get_qs_env(qs_env=qs_env, mos=mos, particle_set=particle_set, qs_kind_set=qs_kind_set)
+         CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
+
          IF (exit_loop) THEN
             CALL timestop(handle2)
             EXIT scf_loop

diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh.inp
@@ -81,6 +81,12 @@
              XAS_SCF 4
            &END
            ADD_LAST NUMERIC
+        &END
+        &FULL_RESTART
+           &EACH
+             XAS_SCF 4
+           &END
+           ADD_LAST NUMERIC
         &END
          &XES_SPECTRUM
          &END