Add default initializers to qs_linres_types.F

cp2k · Feb 12, 2023 · e9823b4 · e9823b4
1 parent 685d0db
commit e9823b4
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Showing 11 changed files with 218 additions and 408 deletions.
diff --git a/src/mp2_cphf.F b/src/mp2_cphf.F
@@ -111,8 +111,7 @@ MODULE mp2_cphf
    USE qs_ks_reference,                 ONLY: ks_ref_potential
    USE qs_ks_types,                     ONLY: qs_ks_env_type,&
                                               set_ks_env
-   USE qs_linres_types,                 ONLY: linres_control_create,&
-                                              linres_control_type
+   USE qs_linres_types,                 ONLY: linres_control_type
    USE qs_mo_types,                     ONLY: mo_set_type
    USE qs_neighbor_list_types,          ONLY: neighbor_list_set_p_type
    USE qs_overlap,                      ONLY: build_overlap_matrix
@@ -349,7 +348,6 @@ SUBROUTINE solve_z_vector_eq(qs_env, mp2_env, para_env, dft_control, &
       ! Prepare arrays for linres code
       NULLIFY (linres_control)
       ALLOCATE (linres_control)
-      CALL linres_control_create(linres_control)
       linres_control%do_kernel = .TRUE.
       linres_control%lr_triplet = .FALSE.
       linres_control%linres_restart = .FALSE.

diff --git a/src/qs_linres_current_utils.F b/src/qs_linres_current_utils.F
@@ -89,8 +89,7 @@ MODULE qs_linres_current_utils
                                               linres_solver,&
                                               linres_write_restart
    USE qs_linres_op,                    ONLY: set_vecp
-   USE qs_linres_types,                 ONLY: current_env_create,&
-                                              current_env_type,&
+   USE qs_linres_types,                 ONLY: current_env_type,&
                                               deallocate_jrho_atom_set,&
                                               get_current_env,&
                                               init_jrho_atom_set,&
@@ -680,10 +679,7 @@ SUBROUTINE current_env_init(current_env, qs_env)
       END IF
 
       CALL current_env_cleanup(current_env)
-
-      CALL current_env_create(current_env)
-      !
-      !
+      current_env%gauge_init = .FALSE.
       current_env%chi_tensor(:, :, :) = 0.0_dp
       current_env%chi_tensor_loc(:, :, :) = 0.0_dp
       current_env%nao = nao

diff --git a/src/qs_linres_epr_utils.F b/src/qs_linres_epr_utils.F
@@ -48,7 +48,6 @@ MODULE qs_linres_epr_utils
                                               qs_environment_type
    USE qs_kind_types,                   ONLY: qs_kind_type
    USE qs_linres_types,                 ONLY: deallocate_nablavks_atom_set,&
-                                              epr_env_create,&
                                               epr_env_type,&
                                               init_nablavks_atom_set,&
                                               linres_control_type,&
@@ -132,8 +131,6 @@ SUBROUTINE epr_env_init(epr_env, qs_env)
          WRITE (output_unit, "(T10,A,/)") "Initialization of the EPR environment"
       END IF
 
-      CALL epr_env_create(epr_env)
-
       CALL get_qs_env(qs_env=qs_env, &
                       atomic_kind_set=atomic_kind_set, &
                       qs_kind_set=qs_kind_set, &

diff --git a/src/qs_linres_issc_utils.F b/src/qs_linres_issc_utils.F
@@ -73,7 +73,6 @@ MODULE qs_linres_issc_utils
    USE qs_kind_types,                   ONLY: qs_kind_type
    USE qs_linres_methods,               ONLY: linres_solver
    USE qs_linres_types,                 ONLY: get_issc_env,&
-                                              issc_env_create,&
                                               issc_env_type,&
                                               linres_control_type
    USE qs_matrix_pools,                 ONLY: qs_matrix_pools_type
@@ -824,8 +823,6 @@ SUBROUTINE issc_env_init(issc_env, qs_env)
          WRITE (output_unit, "(T10,A,/)") "Inizialization of the ISSC environment"
       END IF
 
-      CALL issc_env_create(issc_env)
-      !
       issc_section => section_vals_get_subs_vals(qs_env%input, &
            &          "PROPERTIES%LINRES%SPINSPIN")
       !CALL section_vals_val_get(nmr_section,"INTERPOLATE_SHIFT",l_val=nmr_env%interpolate_shift)

diff --git a/src/qs_linres_module.F b/src/qs_linres_module.F
@@ -89,7 +89,6 @@ MODULE qs_linres_module
                                               dcdr_env_type,&
                                               epr_env_type,&
                                               issc_env_type,&
-                                              linres_control_create,&
                                               linres_control_type,&
                                               nmr_env_type,&
                                               vcd_env_type
@@ -122,8 +121,6 @@ MODULE qs_linres_module
 
    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_linres_module'
 
-! **************************************************************************************************
-
 CONTAINS
 
 ! *****************************************************************************
@@ -218,7 +215,7 @@ SUBROUTINE vcd_linres(qs_env, p_env)
 
    END SUBROUTINE vcd_linres
 
-! *****************************************************************************
+! **************************************************************************************************
 !> \brief Calculates the derivatives of the MO coefficients dC/dR^lambda_beta
 !>         wrt to nuclear coordinates. The derivative is index by `beta`, the
 !>         electric dipole operator by `alpha`.
@@ -451,7 +448,6 @@ SUBROUTINE linres_init(lr_section, p_env, qs_env)
       NULLIFY (dft_control, linres_control, loc_section, rho, mos, matrix_ks, rho_ao)
 
       ALLOCATE (linres_control)
-      CALL linres_control_create(linres_control)
       CALL set_qs_env(qs_env=qs_env, linres_control=linres_control)
       CALL get_qs_env(qs_env=qs_env, &
                       dft_control=dft_control, matrix_ks=matrix_ks, mos=mos, rho=rho)

diff --git a/src/qs_linres_nmr_utils.F b/src/qs_linres_nmr_utils.F
@@ -48,7 +48,6 @@ MODULE qs_linres_nmr_utils
    USE qs_environment_types,            ONLY: get_qs_env,&
                                               qs_environment_type
    USE qs_linres_types,                 ONLY: linres_control_type,&
-                                              nmr_env_create,&
                                               nmr_env_type
    USE qs_matrix_pools,                 ONLY: qs_matrix_pools_type
    USE scf_control_types,               ONLY: scf_control_type
@@ -120,8 +119,6 @@ SUBROUTINE nmr_env_init(nmr_env, qs_env)
          WRITE (output_unit, "(T10,A,/)") "Inizialization of the NMR environment"
       END IF
 
-      CALL nmr_env_create(nmr_env)
-      !
       ! If current_density or full_nmr different allocations are required
       nmr_section => section_vals_get_subs_vals(qs_env%input, &
            &                                    "PROPERTIES%LINRES%NMR")

diff --git a/src/qs_linres_polar_utils.F b/src/qs_linres_polar_utils.F
@@ -59,7 +59,6 @@ MODULE qs_linres_polar_utils
                                               linres_write_restart
    USE qs_linres_types,                 ONLY: get_polar_env,&
                                               linres_control_type,&
-                                              polar_env_create,&
                                               polar_env_type,&
                                               set_polar_env
    USE qs_matrix_pools,                 ONLY: qs_matrix_pools_type
@@ -135,7 +134,7 @@ SUBROUTINE polar_env_init(qs_env)
 
       ! Create polar environment if needed
       IF (.NOT. ASSOCIATED(polar_env)) THEN
-         CALL polar_env_create(polar_env)
+         ALLOCATE (polar_env)
          CALL set_qs_env(qs_env=qs_env, polar_env=polar_env)
       END IF