Fix conventions (cp2k#3272)

Fix incorrect conversion of complex to real type Fix erroneous change of type name
hfp · Feb 15, 2024 · 41a4030 · 41a4030
1 parent 728ff8f
commit 41a4030
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Showing 28 changed files with 92 additions and 92 deletions.
diff --git a/src/ewald_methods_tb.F b/src/ewald_methods_tb.F
@@ -18,7 +18,7 @@ MODULE ewald_methods_tb
    USE ewald_environment_types,         ONLY: ewald_env_get,&
                                               ewald_environment_type
    USE ewald_pw_types,                  ONLY: ewald_pw_get,&
-                                              ewald_pw_r3d_rs_type
+                                              ewald_pw_type
    USE kinds,                           ONLY: dp
    USE mathconstants,                   ONLY: fourpi,&
                                               oorootpi
@@ -89,7 +89,7 @@ SUBROUTINE tb_spme_evaluate(ewald_env, ewald_pw, particle_set, box, &
                                gmcharge, mcharge, calculate_forces, virial, use_virial, atprop)
 
       TYPE(ewald_environment_type), POINTER              :: ewald_env
-      TYPE(ewald_pw_r3d_rs_type), POINTER                :: ewald_pw
+      TYPE(ewald_pw_type), POINTER                       :: ewald_pw
       TYPE(particle_type), DIMENSION(:), INTENT(IN)      :: particle_set
       TYPE(cell_type), POINTER                           :: box
       REAL(KIND=dp), DIMENSION(:, :), INTENT(inout)      :: gmcharge
@@ -436,7 +436,7 @@ END SUBROUTINE tb_ewald_overlap
    SUBROUTINE tb_spme_zforce(ewald_env, ewald_pw, particle_set, box, gmcharge, mcharge)
 
       TYPE(ewald_environment_type), POINTER              :: ewald_env
-      TYPE(ewald_pw_r3d_rs_type), POINTER                :: ewald_pw
+      TYPE(ewald_pw_type), POINTER                       :: ewald_pw
       TYPE(particle_type), DIMENSION(:), INTENT(IN)      :: particle_set
       TYPE(cell_type), POINTER                           :: box
       REAL(KIND=dp), DIMENSION(:, :), INTENT(inout)      :: gmcharge

diff --git a/src/ewald_pw_methods.F b/src/ewald_pw_methods.F
@@ -21,8 +21,8 @@ MODULE ewald_pw_methods
                                               ewald_env_set,&
                                               ewald_environment_type
    USE ewald_pw_types,                  ONLY: ewald_pw_get,&
-                                              ewald_pw_r3d_rs_type,&
-                                              ewald_pw_set
+                                              ewald_pw_set,&
+                                              ewald_pw_type
    USE input_section_types,             ONLY: section_vals_type
    USE kinds,                           ONLY: dp
    USE pw_grid_types,                   ONLY: pw_grid_type
@@ -59,7 +59,7 @@ MODULE ewald_pw_methods
 !> \author JGH (15-Mar-2001)
 ! **************************************************************************************************
    SUBROUTINE ewald_pw_grid_update(ewald_pw, ewald_env, cell_hmat)
-      TYPE(ewald_pw_r3d_rs_type), POINTER                :: ewald_pw
+      TYPE(ewald_pw_type), POINTER                       :: ewald_pw
       TYPE(ewald_environment_type), POINTER              :: ewald_env
       REAL(KIND=dp), DIMENSION(3, 3)                     :: cell_hmat
 

diff --git a/src/ewald_pw_types.F b/src/ewald_pw_types.F
@@ -56,32 +56,32 @@ MODULE ewald_pw_types
 
    PRIVATE
    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ewald_pw_types'
-   PUBLIC :: ewald_pw_r3d_rs_type, ewald_pw_release, &
+   PUBLIC :: ewald_pw_type, ewald_pw_release, &
              ewald_pw_create, &
              ewald_pw_get, ewald_pw_set
 
 ! **************************************************************************************************
-   TYPE ewald_pw_r3d_rs_type
+   TYPE ewald_pw_type
       PRIVATE
-      TYPE(pw_pool_type), POINTER       :: pw_small_pool
-      TYPE(pw_pool_type), POINTER       :: pw_big_pool
-      TYPE(realspace_grid_desc_type), POINTER    :: rs_desc
-      TYPE(pw_poisson_type), POINTER    :: poisson_env
-      TYPE(dg_type), POINTER            :: dg
-   END TYPE ewald_pw_r3d_rs_type
+      TYPE(pw_pool_type), POINTER       :: pw_small_pool => NULL()
+      TYPE(pw_pool_type), POINTER       :: pw_big_pool => NULL()
+      TYPE(realspace_grid_desc_type), POINTER    :: rs_desc => NULL()
+      TYPE(pw_poisson_type), POINTER    :: poisson_env => NULL()
+      TYPE(dg_type), POINTER            :: dg => NULL()
+   END TYPE ewald_pw_type
 
 CONTAINS
 
 ! **************************************************************************************************
-!> \brief creates the structure ewald_pw_r3d_rs_type
+!> \brief creates the structure ewald_pw_type
 !> \param ewald_pw ...
 !> \param ewald_env ...
 !> \param cell ...
 !> \param cell_ref ...
 !> \param print_section ...
 ! **************************************************************************************************
    SUBROUTINE ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section)
-      TYPE(ewald_pw_r3d_rs_type), INTENT(OUT)            :: ewald_pw
+      TYPE(ewald_pw_type), INTENT(OUT)                   :: ewald_pw
       TYPE(ewald_environment_type), POINTER              :: ewald_env
       TYPE(cell_type), POINTER                           :: cell, cell_ref
       TYPE(section_vals_type), POINTER                   :: print_section
@@ -100,7 +100,7 @@ END SUBROUTINE ewald_pw_create
 !> \param ewald_pw ...
 ! **************************************************************************************************
    SUBROUTINE ewald_pw_release(ewald_pw)
-      TYPE(ewald_pw_r3d_rs_type), INTENT(INOUT)          :: ewald_pw
+      TYPE(ewald_pw_type), INTENT(INOUT)                 :: ewald_pw
 
       CALL pw_pool_release(ewald_pw%pw_small_pool)
       CALL pw_pool_release(ewald_pw%pw_big_pool)
@@ -128,7 +128,7 @@ END SUBROUTINE ewald_pw_release
 !> \author CJM
 ! **************************************************************************************************
    SUBROUTINE ewald_pw_init(ewald_pw, ewald_env, cell, cell_ref, print_section)
-      TYPE(ewald_pw_r3d_rs_type), INTENT(INOUT)          :: ewald_pw
+      TYPE(ewald_pw_type), INTENT(INOUT)                 :: ewald_pw
       TYPE(ewald_environment_type), POINTER              :: ewald_env
       TYPE(cell_type), POINTER                           :: cell, cell_ref
       TYPE(section_vals_type), POINTER                   :: print_section
@@ -323,7 +323,7 @@ END SUBROUTINE ewald_pw_init
 ! **************************************************************************************************
    SUBROUTINE ewald_pw_get(ewald_pw, pw_big_pool, pw_small_pool, rs_desc, poisson_env, dg)
 
-      TYPE(ewald_pw_r3d_rs_type), INTENT(IN)             :: ewald_pw
+      TYPE(ewald_pw_type), INTENT(IN)                    :: ewald_pw
       TYPE(pw_pool_type), OPTIONAL, POINTER              :: pw_big_pool, pw_small_pool
       TYPE(realspace_grid_desc_type), OPTIONAL, POINTER  :: rs_desc
       TYPE(pw_poisson_type), OPTIONAL, POINTER           :: poisson_env
@@ -350,7 +350,7 @@ END SUBROUTINE ewald_pw_get
    SUBROUTINE ewald_pw_set(ewald_pw, pw_big_pool, pw_small_pool, rs_desc, dg, &
                            poisson_env)
 
-      TYPE(ewald_pw_r3d_rs_type), INTENT(INOUT)          :: ewald_pw
+      TYPE(ewald_pw_type), INTENT(INOUT)                 :: ewald_pw
       TYPE(pw_pool_type), OPTIONAL, POINTER              :: pw_big_pool, pw_small_pool
       TYPE(realspace_grid_desc_type), OPTIONAL, POINTER  :: rs_desc
       TYPE(dg_type), OPTIONAL, POINTER                   :: dg

diff --git a/src/ewalds.F b/src/ewalds.F
@@ -24,7 +24,7 @@ MODULE ewalds
    USE ewald_environment_types,         ONLY: ewald_env_get,&
                                               ewald_environment_type
    USE ewald_pw_types,                  ONLY: ewald_pw_get,&
-                                              ewald_pw_r3d_rs_type
+                                              ewald_pw_type
    USE kinds,                           ONLY: dp
    USE mathconstants,                   ONLY: fourpi,&
                                               oorootpi,&
@@ -77,7 +77,7 @@ SUBROUTINE ewald_evaluate(ewald_env, ewald_pw, cell, atomic_kind_set, particle_s
                              local_particles, fg_coulomb, vg_coulomb, pv_g, use_virial, charges, e_coulomb, &
                              pv_coulomb)
       TYPE(ewald_environment_type), POINTER              :: ewald_env
-      TYPE(ewald_pw_r3d_rs_type), POINTER                :: ewald_pw
+      TYPE(ewald_pw_type), POINTER                       :: ewald_pw
       TYPE(cell_type), POINTER                           :: cell
       TYPE(atomic_kind_type), POINTER                    :: atomic_kind_set(:)
       TYPE(particle_type), POINTER                       :: particle_set(:)

diff --git a/src/ewalds_multipole.F b/src/ewalds_multipole.F
@@ -30,7 +30,7 @@ MODULE ewalds_multipole
    USE ewald_environment_types, ONLY: ewald_env_get, &
                                       ewald_environment_type
    USE ewald_pw_types, ONLY: ewald_pw_get, &
-                             ewald_pw_r3d_rs_type
+                             ewald_pw_type
    USE fist_neighbor_list_control, ONLY: list_control
    USE fist_neighbor_list_types, ONLY: fist_neighbor_type, &
                                        neighbor_kind_pairs_type
@@ -121,7 +121,7 @@ RECURSIVE SUBROUTINE ewald_multipole_evaluate(ewald_env, ewald_pw, nonbond_env,
                                                  quadrupoles, forces_local, forces_glob, pv_local, pv_glob, efield0, efield1, &
                                                  efield2, iw, do_debug, atomic_kind_set, mm_section)
       TYPE(ewald_environment_type), POINTER              :: ewald_env
-      TYPE(ewald_pw_r3d_rs_type), POINTER                       :: ewald_pw
+      TYPE(ewald_pw_type), POINTER                       :: ewald_pw
       TYPE(fist_nonbond_env_type), POINTER               :: nonbond_env
       TYPE(cell_type), POINTER                           :: cell
       TYPE(particle_type), POINTER                       :: particle_set(:)
@@ -643,7 +643,7 @@ SUBROUTINE ewald_multipole_LR(ewald_env, ewald_pw, cell, particle_set, &
                                  local_particles, energy, task, do_forces, do_efield, do_stress, &
                                  charges, dipoles, quadrupoles, forces, pv, efield0, efield1, efield2)
       TYPE(ewald_environment_type), POINTER              :: ewald_env
-      TYPE(ewald_pw_r3d_rs_type), POINTER                       :: ewald_pw
+      TYPE(ewald_pw_type), POINTER                       :: ewald_pw
       TYPE(cell_type), POINTER                           :: cell
       TYPE(particle_type), POINTER                       :: particle_set(:)
       TYPE(distribution_1d_type), POINTER                :: local_particles
@@ -1286,7 +1286,7 @@ SUBROUTINE debug_ewald_multipoles(ewald_env, ewald_pw, nonbond_env, cell, &
             POINTER                          :: charge_typ
       END TYPE multi_charge_type
       TYPE(ewald_environment_type), POINTER    :: ewald_env
-      TYPE(ewald_pw_r3d_rs_type), POINTER             :: ewald_pw
+      TYPE(ewald_pw_type), POINTER             :: ewald_pw
       TYPE(fist_nonbond_env_type), POINTER     :: nonbond_env
       TYPE(cell_type), POINTER                 :: cell
       TYPE(particle_type), DIMENSION(:), &
@@ -1880,7 +1880,7 @@ SUBROUTINE debug_ewald_multipoles_fields(ewald_env, ewald_pw, nonbond_env, cell,
                                             particle_set, local_particles, radii, charges, dipoles, quadrupoles, task, iw, &
                                             atomic_kind_set, mm_section)
       TYPE(ewald_environment_type), POINTER              :: ewald_env
-      TYPE(ewald_pw_r3d_rs_type), POINTER                       :: ewald_pw
+      TYPE(ewald_pw_type), POINTER                       :: ewald_pw
       TYPE(fist_nonbond_env_type), POINTER               :: nonbond_env
       TYPE(cell_type), POINTER                           :: cell
       TYPE(particle_type), POINTER                       :: particle_set(:)
@@ -2065,7 +2065,7 @@ END SUBROUTINE debug_ewald_multipoles_fields
    SUBROUTINE debug_ewald_multipoles_fields2(ewald_env, ewald_pw, nonbond_env, cell, &
                                              particle_set, local_particles, radii, charges, dipoles, quadrupoles, task, iw)
       TYPE(ewald_environment_type), POINTER              :: ewald_env
-      TYPE(ewald_pw_r3d_rs_type), POINTER                       :: ewald_pw
+      TYPE(ewald_pw_type), POINTER                       :: ewald_pw
       TYPE(fist_nonbond_env_type), POINTER               :: nonbond_env
       TYPE(cell_type), POINTER                           :: cell
       TYPE(particle_type), POINTER                       :: particle_set(:)

diff --git a/src/fist_environment.F b/src/fist_environment.F
@@ -39,7 +39,7 @@ MODULE fist_environment
                                               read_ewald_section
    USE ewald_pw_methods,                ONLY: ewald_pw_grid_update
    USE ewald_pw_types,                  ONLY: ewald_pw_create,&
-                                              ewald_pw_r3d_rs_type
+                                              ewald_pw_type
    USE exclusion_types,                 ONLY: exclusion_type
    USE fist_efield_types,               ONLY: fist_efield_type,&
                                               read_efield_section
@@ -239,7 +239,7 @@ SUBROUTINE fist_init_subsys(fist_env, subsys, cell, cell_ref, fist_nonbond_env,
       TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
       TYPE(distribution_1d_type), POINTER                :: local_molecules, local_particles, &
                                                             prev_local_molecules
-      TYPE(ewald_pw_r3d_rs_type), POINTER                :: ewald_pw
+      TYPE(ewald_pw_type), POINTER                       :: ewald_pw
       TYPE(fist_energy_type), POINTER                    :: thermo
       TYPE(molecule_kind_type), DIMENSION(:), POINTER    :: molecule_kind_set, prev_molecule_kind_set
       TYPE(molecule_type), DIMENSION(:), POINTER         :: molecule_set

diff --git a/src/fist_environment_types.F b/src/fist_environment_types.F
@@ -28,8 +28,8 @@ MODULE fist_environment_types
    USE distribution_1d_types,           ONLY: distribution_1d_type
    USE ewald_environment_types,         ONLY: ewald_env_release,&
                                               ewald_environment_type
-   USE ewald_pw_types,                  ONLY: ewald_pw_r3d_rs_type,&
-                                              ewald_pw_release
+   USE ewald_pw_types,                  ONLY: ewald_pw_release,&
+                                              ewald_pw_type
    USE exclusion_types,                 ONLY: exclusion_release,&
                                               exclusion_type
    USE fist_efield_types,               ONLY: fist_efield_type
@@ -75,7 +75,7 @@ MODULE fist_environment_types
       TYPE(qmmm_env_mm_type), POINTER              :: qmmm_env
       TYPE(cell_type), POINTER                     :: cell_ref
       TYPE(ewald_environment_type), POINTER        :: ewald_env
-      TYPE(ewald_pw_r3d_rs_type), POINTER                 :: ewald_pw
+      TYPE(ewald_pw_type), POINTER                 :: ewald_pw
       TYPE(fist_energy_type), POINTER              :: thermo
       TYPE(mp_para_env_type), POINTER              :: para_env
       TYPE(cp_subsys_type), POINTER                :: subsys
@@ -141,7 +141,7 @@ SUBROUTINE fist_env_get(fist_env, atomic_kind_set, particle_set, ewald_pw, &
       TYPE(fist_environment_type), INTENT(IN)            :: fist_env
       TYPE(atomic_kind_type), OPTIONAL, POINTER          :: atomic_kind_set(:)
       TYPE(particle_type), OPTIONAL, POINTER             :: particle_set(:)
-      TYPE(ewald_pw_r3d_rs_type), OPTIONAL, POINTER      :: ewald_pw
+      TYPE(ewald_pw_type), OPTIONAL, POINTER             :: ewald_pw
       TYPE(distribution_1d_type), OPTIONAL, POINTER      :: local_particles, local_molecules
       TYPE(molecule_kind_type), OPTIONAL, POINTER        :: molecule_kind_set(:)
       TYPE(molecule_type), OPTIONAL, POINTER             :: molecule_set(:)
@@ -278,7 +278,7 @@ SUBROUTINE fist_env_set(fist_env, atomic_kind_set, particle_set, ewald_pw, &
       TYPE(fist_environment_type), INTENT(INOUT)         :: fist_env
       TYPE(atomic_kind_type), OPTIONAL, POINTER          :: atomic_kind_set(:)
       TYPE(particle_type), OPTIONAL, POINTER             :: particle_set(:)
-      TYPE(ewald_pw_r3d_rs_type), OPTIONAL, POINTER      :: ewald_pw
+      TYPE(ewald_pw_type), OPTIONAL, POINTER             :: ewald_pw
       TYPE(distribution_1d_type), OPTIONAL, POINTER      :: local_particles, local_molecules
       TYPE(molecule_kind_type), OPTIONAL, POINTER        :: molecule_kind_set(:)
       TYPE(molecule_type), OPTIONAL, POINTER             :: molecule_set(:)

diff --git a/src/fist_force.F b/src/fist_force.F
@@ -32,7 +32,7 @@ MODULE fist_force
    USE ewald_environment_types,         ONLY: ewald_env_get,&
                                               ewald_environment_type
    USE ewald_pw_methods,                ONLY: ewald_pw_grid_update
-   USE ewald_pw_types,                  ONLY: ewald_pw_r3d_rs_type
+   USE ewald_pw_types,                  ONLY: ewald_pw_type
    USE ewalds,                          ONLY: ewald_evaluate,&
                                               ewald_print,&
                                               ewald_self,&
@@ -139,7 +139,7 @@ SUBROUTINE fist_calc_energy_force(fist_env, debug)
       TYPE(cp_subsys_type), POINTER                      :: subsys
       TYPE(distribution_1d_type), POINTER                :: local_molecules, local_particles
       TYPE(ewald_environment_type), POINTER              :: ewald_env
-      TYPE(ewald_pw_r3d_rs_type), POINTER                :: ewald_pw
+      TYPE(ewald_pw_type), POINTER                       :: ewald_pw
       TYPE(exclusion_type), DIMENSION(:), POINTER        :: exclusions
       TYPE(fist_efield_type), POINTER                    :: efield
       TYPE(fist_energy_type), POINTER                    :: thermo