drop read_mo_set/write_mo_set interface in favour of direct function …

…calls Since the caller has to be aware of whether read/write_mo_set is used to write a restart or to an output unit there is no point in having a common interface.
cp2k · Jul 11, 2021 · 4542bbc · 4542bbc
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commit 4542bbc
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Showing 9 changed files with 58 additions and 75 deletions.
diff --git a/src/emd/rt_propagation_utils.F b/src/emd/rt_propagation_utils.F
@@ -49,7 +49,7 @@ MODULE rt_propagation_utils
    USE qs_kind_types,                   ONLY: qs_kind_type
    USE qs_ks_types,                     ONLY: qs_ks_did_change,&
                                               qs_ks_env_type
-   USE qs_mo_io,                        ONLY: read_mo_set,&
+   USE qs_mo_io,                        ONLY: read_mo_set_from_restart,&
                                               read_rt_mos_from_restart
    USE qs_mo_methods,                   ONLY: calculate_density_matrix
    USE qs_mo_types,                     ONLY: mo_set_p_type
@@ -267,8 +267,8 @@ SUBROUTINE get_restart_wfn(qs_env)
       dft_section => section_vals_get_subs_vals(input, "DFT")
       SELECT CASE (dft_control%rtp_control%initial_wfn)
       CASE (use_restart_wfn)
-         CALL read_mo_set(mo_array, atomic_kind_set, qs_kind_set, particle_set, para_env, &
-                          id_nr=id_nr, multiplicity=dft_control%multiplicity, dft_section=dft_section)
+         CALL read_mo_set_from_restart(mo_array, atomic_kind_set, qs_kind_set, particle_set, para_env, &
+                                       id_nr=id_nr, multiplicity=dft_control%multiplicity, dft_section=dft_section)
          DO ispin = 1, nspin
             CALL calculate_density_matrix(mo_array(ispin)%mo_set, p_rmpv(ispin)%matrix)
          ENDDO

diff --git a/src/mixed_cdft_methods.F b/src/mixed_cdft_methods.F
@@ -109,7 +109,7 @@ MODULE mixed_cdft_methods
    USE qs_environment_types,            ONLY: get_qs_env,&
                                               qs_environment_type
    USE qs_kind_types,                   ONLY: qs_kind_type
-   USE qs_mo_io,                        ONLY: read_mo_set,&
+   USE qs_mo_io,                        ONLY: read_mo_set_from_restart,&
                                               wfn_restart_file_name
    USE qs_mo_methods,                   ONLY: make_basis_simple,&
                                               make_basis_sm
@@ -2127,11 +2127,11 @@ SUBROUTINE mixed_cdft_wfn_overlap_method(force_env, mixed_cdft, ncol_mo, nrow_mo
                        TRIM(file_name)//". This file does not exist. Please check the existence of"// &
                        " the file or change properly the value of the keyword WFN_RESTART_FILE_NAME in"// &
                        " section FORCE_EVAL\MIXED\MIXED_CDFT.")
-      CALL read_mo_set(mo_array=mo_set, atomic_kind_set=atomic_kind_set, &
-                       qs_kind_set=mixed_cdft%qs_kind_set, particle_set=particle_set, &
-                       para_env=force_env%para_env, id_nr=0, multiplicity=mixed_cdft%multiplicity, &
-                       dft_section=mixed_cdft_section, natom_mismatch=natom_mismatch, &
-                       cdft=.TRUE.)
+      CALL read_mo_set_from_restart(mo_array=mo_set, atomic_kind_set=atomic_kind_set, &
+                                    qs_kind_set=mixed_cdft%qs_kind_set, particle_set=particle_set, &
+                                    para_env=force_env%para_env, id_nr=0, multiplicity=mixed_cdft%multiplicity, &
+                                    dft_section=mixed_cdft_section, natom_mismatch=natom_mismatch, &
+                                    cdft=.TRUE.)
       IF (natom_mismatch) &
          CALL cp_abort(__LOCATION__, &
                        "Restart wfn file has a wrong number of atoms")

diff --git a/src/optbas_fenv_manipulation.F b/src/optbas_fenv_manipulation.F
@@ -54,7 +54,7 @@ MODULE optbas_fenv_manipulation
                                               qs_ks_env_type,&
                                               set_ks_env
    USE qs_matrix_pools,                 ONLY: mpools_get
-   USE qs_mo_io,                        ONLY: read_mo_set
+   USE qs_mo_io,                        ONLY: read_mo_set_from_restart
    USE qs_mo_methods,                   ONLY: calculate_density_matrix
    USE qs_mo_types,                     ONLY: init_mo_set,&
                                               mo_set_p_type
@@ -211,9 +211,9 @@ SUBROUTINE allocate_mo_sets(qs_env)
          END IF
       END DO
 
-      CALL read_mo_set(mos, atomic_kind_set, qs_kind_set, particle_set, para_env, &
-                       id_nr=0, multiplicity=dft_control%multiplicity, dft_section=dft_section, &
-                       natom_mismatch=natom_mismatch)
+      CALL read_mo_set_from_restart(mos, atomic_kind_set, qs_kind_set, particle_set, para_env, &
+                                    id_nr=0, multiplicity=dft_control%multiplicity, dft_section=dft_section, &
+                                    natom_mismatch=natom_mismatch)
 
       CALL mpools_get(qs_env%mpools_aux_fit, ao_mo_fm_pools=ao_mo_fm_pools_aux_fit)
       DO ispin = 1, dft_control%nspins
@@ -428,4 +428,3 @@ SUBROUTINE transfer_data_to_gto(gto_basis, basis)
    END SUBROUTINE transfer_data_to_gto
 
 END MODULE optbas_fenv_manipulation
-
diff --git a/src/qs_initial_guess.F b/src/qs_initial_guess.F
@@ -72,7 +72,7 @@ MODULE qs_initial_guess
    USE qs_kind_types,                   ONLY: get_qs_kind,&
                                               get_qs_kind_set,&
                                               qs_kind_type
-   USE qs_mo_io,                        ONLY: read_mo_set,&
+   USE qs_mo_io,                        ONLY: read_mo_set_from_restart,&
                                               wfn_restart_file_name
    USE qs_mo_methods,                   ONLY: calculate_density_matrix,&
                                               make_basis_lowdin,&
@@ -288,7 +288,7 @@ SUBROUTINE calculate_first_density_matrix(scf_env, qs_env)
 
       ! if a restart was requested, check that the file exists,
       ! if not we fall back to an atomic guess. No kidding, the file name should remain
-      ! in sync with read_mo_set
+      ! in sync with read_mo_set_from_restart
       id_nr = 0
       IF (density_guess == restart_guess) THEN
          ! only check existence on I/O node, otherwise if file exists there but
@@ -378,9 +378,9 @@ SUBROUTINE calculate_first_density_matrix(scf_env, qs_env)
             IF (natom_mismatch) density_guess = safe_density_guess
          ELSE
             CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set)
-            CALL read_mo_set(mo_array, atomic_kind_set, qs_kind_set, particle_set, para_env, &
-                             id_nr=id_nr, multiplicity=dft_control%multiplicity, dft_section=dft_section, &
-                             natom_mismatch=natom_mismatch)
+            CALL read_mo_set_from_restart(mo_array, atomic_kind_set, qs_kind_set, particle_set, para_env, &
+                                          id_nr=id_nr, multiplicity=dft_control%multiplicity, dft_section=dft_section, &
+                                          natom_mismatch=natom_mismatch)
 
             IF (natom_mismatch) THEN
                density_guess = safe_density_guess
@@ -448,9 +448,9 @@ SUBROUTINE calculate_first_density_matrix(scf_env, qs_env)
          IF (not_read > 1) THEN
             DO i = 1, last_read
                j = last_read - i
-               CALL read_mo_set(mo_array, atomic_kind_set, qs_kind_set, particle_set, para_env, &
-                                id_nr=j, multiplicity=dft_control%multiplicity, &
-                                dft_section=dft_section)
+               CALL read_mo_set_from_restart(mo_array, atomic_kind_set, qs_kind_set, particle_set, para_env, &
+                                             id_nr=j, multiplicity=dft_control%multiplicity, &
+                                             dft_section=dft_section)
 
                DO ispin = 1, nspin
                   IF (scf_control%level_shift /= 0.0_dp) THEN

diff --git a/src/qs_mo_io.F b/src/qs_mo_io.F
@@ -86,19 +86,12 @@ MODULE qs_mo_io
    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_mo_io'
 
    PUBLIC :: wfn_restart_file_name, &
-             read_mo_set, &
-             write_mo_set, &
              write_rt_mos_to_restart, &
              read_rt_mos_from_restart, &
-             write_dm_binary_restart
-
-   INTERFACE read_mo_set
-      MODULE PROCEDURE read_mo_set_from_restart
-   END INTERFACE
-
-   INTERFACE write_mo_set
-      MODULE PROCEDURE write_mo_set_to_output_unit, write_mo_set_to_restart
-   END INTERFACE
+             write_dm_binary_restart, &
+             write_mo_set_to_output_unit, &
+             write_mo_set_to_restart, &
+             read_mo_set_from_restart
 
 CONTAINS
 
@@ -564,8 +557,8 @@ SUBROUTINE read_mo_set_from_restart(mo_array, atomic_kind_set, qs_kind_set, part
       ! CDFT has no real dft_section and does not need to print
       IF (.NOT. my_cdft) THEN
          DO ispin = 1, nspin
-            CALL write_mo_set(mo_array(ispin)%mo_set, atomic_kind_set, qs_kind_set, &
-                              particle_set, dft_section, 4, 0, final_mos=.FALSE.)
+            CALL write_mo_set_to_output_unit(mo_array(ispin)%mo_set, atomic_kind_set, qs_kind_set, &
+                                             particle_set, dft_section, 4, 0, final_mos=.FALSE.)
          END DO
       END IF
 
@@ -639,8 +632,8 @@ SUBROUTINE read_rt_mos_from_restart(mo_array, rt_mos, atomic_kind_set, qs_kind_s
       IF (para_env%ionode) CALL close_file(unit_number=restart_unit)
 
       DO ispin = 1, nspin
-         CALL write_mo_set(mo_array(ispin)%mo_set, atomic_kind_set, qs_kind_set, &
-                           particle_set, dft_section, 4, 0, final_mos=.FALSE.)
+         CALL write_mo_set_to_output_unit(mo_array(ispin)%mo_set, atomic_kind_set, qs_kind_set, &
+                                          particle_set, dft_section, 4, 0, final_mos=.FALSE.)
       END DO
 
       CALL timestop(handle)
@@ -1168,26 +1161,17 @@ SUBROUTINE write_mo_set_to_output_unit(mo_set, atomic_kind_set, qs_kind_set, par
 
             END IF ! print_cartesian
 
-            IF (my_final) THEN
-               name = TRIM(energy_str)//", OCCUPATION NUMBERS, AND "// &
-                      TRIM(orbital_str)//" "//TRIM(vector_str)
-            ELSE
-               WRITE (UNIT=name, FMT="(A,1X,I0)") &
-                  TRIM(energy_str)//", OCCUPATION NUMBERS, AND "// &
-                  TRIM(orbital_str)//" "//TRIM(vector_str)//" AFTER SCF STEP", &
-                  scf_step
-            END IF
+            name = TRIM(energy_str)//", OCCUPATION NUMBERS, AND "// &
+                   TRIM(orbital_str)//" "//TRIM(vector_str)
 
-         ELSE IF (print_occup .OR. print_eigvals) THEN
+            IF (.NOT. my_final) &
+               WRITE (UNIT=name, FMT="(A,1X,I0)") TRIM(name)//" AFTER SCF STEP", scf_step
 
-            IF (my_final) THEN
-               name = TRIM(energy_str)//" AND OCCUPATION NUMBERS"
-            ELSE
-               WRITE (UNIT=name, FMT="(A,1X,I0)") &
-                  TRIM(energy_str)//" AND OCCUPATION NUMBERS "// &
-                  "AFTER SCF STEP", scf_step
-            END IF
+         ELSE IF (print_occup .OR. print_eigvals) THEN
+            name = TRIM(energy_str)//" AND OCCUPATION NUMBERS"
 
+            IF (.NOT. my_final) &
+               WRITE (UNIT=name, FMT="(A,1X,I0)") TRIM(name)//" AFTER SCF STEP", scf_step
          END IF ! print_eigvecs
 
          ! Print headline

diff --git a/src/qs_scf.F b/src/qs_scf.F
@@ -123,7 +123,7 @@ MODULE qs_scf
    USE qs_ks_methods,                   ONLY: qs_ks_update_qs_env
    USE qs_ks_types,                     ONLY: qs_ks_did_change,&
                                               qs_ks_env_type
-   USE qs_mo_io,                        ONLY: write_mo_set
+   USE qs_mo_io,                        ONLY: write_mo_set_to_restart
    USE qs_mo_methods,                   ONLY: calculate_density_matrix,&
                                               make_basis_simple,&
                                               make_basis_sm
@@ -529,7 +529,7 @@ SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop,
                CALL write_kpoints_restart(rho_ao_kp, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
             ELSE
                ! Write Wavefunction restart file
-               CALL write_mo_set(mos, particle_set, dft_section=dft_section, 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)
             END IF
 
             ! Exit if we have finished with the SCF inner loop

diff --git a/src/qs_scf_output.F b/src/qs_scf_output.F
@@ -64,7 +64,7 @@ MODULE qs_scf_output
    USE qs_environment_types,            ONLY: get_qs_env,&
                                               qs_environment_type
    USE qs_kind_types,                   ONLY: qs_kind_type
-   USE qs_mo_io,                        ONLY: write_mo_set
+   USE qs_mo_io,                        ONLY: write_mo_set_to_output_unit
    USE qs_mo_methods,                   ONLY: calculate_magnitude,&
                                               calculate_orthonormality,&
                                               calculate_subspace_eigenvalues
@@ -386,20 +386,20 @@ SUBROUTINE qs_scf_write_mos(qs_env, scf_env, final_mos)
             IF (SIZE(mos) > 1) THEN
                SELECT CASE (ispin)
                CASE (1)
-                  CALL write_mo_set(mo_set_tmp, atomic_kind_set, qs_kind_set, particle_set, &
-                                    dft_section, 4, kpoint, final_mos=final_mos, spin="ALPHA", &
-                                    solver_method=solver_method)
+                  CALL write_mo_set_to_output_unit(mo_set_tmp, atomic_kind_set, qs_kind_set, particle_set, &
+                                                   dft_section, 4, kpoint, final_mos=final_mos, spin="ALPHA", &
+                                                   solver_method=solver_method)
                CASE (2)
-                  CALL write_mo_set(mo_set_tmp, atomic_kind_set, qs_kind_set, particle_set, &
-                                    dft_section, 4, kpoint, final_mos=final_mos, spin="BETA", &
-                                    solver_method=solver_method)
+                  CALL write_mo_set_to_output_unit(mo_set_tmp, atomic_kind_set, qs_kind_set, particle_set, &
+                                                   dft_section, 4, kpoint, final_mos=final_mos, spin="BETA", &
+                                                   solver_method=solver_method)
                CASE DEFAULT
                   CPABORT("Invalid spin")
                END SELECT
             ELSE
-               CALL write_mo_set(mo_set_tmp, atomic_kind_set, qs_kind_set, particle_set, &
-                                 dft_section, 4, kpoint, final_mos=final_mos, &
-                                 solver_method=solver_method)
+               CALL write_mo_set_to_output_unit(mo_set_tmp, atomic_kind_set, qs_kind_set, particle_set, &
+                                                dft_section, 4, kpoint, final_mos=final_mos, &
+                                                solver_method=solver_method)
             END IF
 
             ! Deallocate temporary objects needed for OT

diff --git a/src/qs_scf_wfn_mix.F b/src/qs_scf_wfn_mix.F
@@ -30,7 +30,7 @@ MODULE qs_scf_wfn_mix
    USE kinds,                           ONLY: dp
    USE particle_types,                  ONLY: particle_type
    USE qs_kind_types,                   ONLY: qs_kind_type
-   USE qs_mo_io,                        ONLY: write_mo_set
+   USE qs_mo_io,                        ONLY: write_mo_set_to_restart
    USE qs_mo_methods,                   ONLY: calculate_orthonormality
    USE qs_mo_types,                     ONLY: deallocate_mo_set,&
                                               duplicate_mo_set,&
@@ -184,7 +184,7 @@ SUBROUTINE wfn_mix(mos, particle_set, dft_section, qs_kind_set, &
             IF (mos(1)%mo_set%use_mo_coeff_b) &
                CALL copy_fm_to_dbcsr(mos_new(ispin)%mo_set%mo_coeff, mos(ispin)%mo_set%mo_coeff_b)
          END DO
-         CALL write_mo_set(mos_new, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
+         CALL write_mo_set_to_restart(mos_new, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
 
          DO ispin = 1, SIZE(mos_new)
             CALL deallocate_mo_set(mos_new(ispin)%mo_set)

diff --git a/src/xas_methods.F b/src/xas_methods.F
@@ -93,7 +93,7 @@ MODULE xas_methods
                                               set_loc_wfn_lists
    USE qs_matrix_pools,                 ONLY: mpools_get,&
                                               qs_matrix_pools_type
-   USE qs_mo_io,                        ONLY: write_mo_set
+   USE qs_mo_io,                        ONLY: write_mo_set_to_output_unit
    USE qs_mo_methods,                   ONLY: calculate_subspace_eigenvalues
    USE qs_mo_types,                     ONLY: get_mo_set,&
                                               mo_set_p_type,&
@@ -506,13 +506,13 @@ SUBROUTINE xas(qs_env, dft_control)
 
                ! Write last wavefunction to screen
                IF (SIZE(mos) > 1) THEN
-                  CALL write_mo_set(mos(1)%mo_set, atomic_kind_set, qs_kind_set, particle_set, &
-                                    dft_section, 4, 0, final_mos=.FALSE., spin="XAS ALPHA")
-                  CALL write_mo_set(mos(2)%mo_set, atomic_kind_set, qs_kind_set, particle_set, &
-                                    dft_section, 4, 0, final_mos=.FALSE., spin="XAS BETA")
+                  CALL write_mo_set_to_output_unit(mos(1)%mo_set, atomic_kind_set, qs_kind_set, particle_set, &
+                                                   dft_section, 4, 0, final_mos=.FALSE., spin="XAS ALPHA")
+                  CALL write_mo_set_to_output_unit(mos(2)%mo_set, atomic_kind_set, qs_kind_set, particle_set, &
+                                                   dft_section, 4, 0, final_mos=.FALSE., spin="XAS BETA")
                ELSE
-                  CALL write_mo_set(mos(1)%mo_set, atomic_kind_set, qs_kind_set, particle_set, &
-                                    dft_section, 4, 0, final_mos=.FALSE., spin="XAS")
+                  CALL write_mo_set_to_output_unit(mos(1)%mo_set, atomic_kind_set, qs_kind_set, particle_set, &
+                                                   dft_section, 4, 0, final_mos=.FALSE., spin="XAS")
                END IF
 
             ELSE