Convert all C1D grids

hfp · Feb 13, 2024 · 383c4fa · 383c4fa
1 parent 8bd29a5
commit 383c4fa
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Showing 116 changed files with 1,616 additions and 3,590 deletions.
diff --git a/src/admm_dm_methods.F b/src/admm_dm_methods.F
@@ -27,7 +27,8 @@ MODULE admm_dm_methods
                                               do_admm_blocked_projection
    USE iterate_matrix,                  ONLY: invert_Hotelling
    USE kinds,                           ONLY: dp
-   USE pw_types,                        ONLY: pw_type
+   USE pw_types,                        ONLY: pw_c1d_type,&
+                                              pw_type
    USE qs_collocate_density,            ONLY: calculate_rho_elec
    USE qs_environment_types,            ONLY: get_qs_env,&
                                               qs_environment_type
@@ -237,7 +238,8 @@ SUBROUTINE update_rho_aux(qs_env)
       TYPE(admm_dm_type), POINTER                        :: admm_dm
       TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: rho_ao_aux
       TYPE(dft_control_type), POINTER                    :: dft_control
-      TYPE(pw_type), DIMENSION(:), POINTER               :: rho_g_aux, rho_r_aux
+      TYPE(pw_c1d_type), DIMENSION(:), POINTER           :: rho_g_aux
+      TYPE(pw_type), DIMENSION(:), POINTER               :: rho_r_aux
       TYPE(qs_ks_env_type), POINTER                      :: ks_env
       TYPE(qs_rho_type), POINTER                         :: rho_aux
       TYPE(task_list_type), POINTER                      :: task_list_aux_fit

diff --git a/src/admm_methods.F b/src/admm_methods.F
@@ -90,7 +90,8 @@ MODULE admm_methods
                                               z_zero
    USE message_passing,                 ONLY: mp_para_env_type
    USE parallel_gemm_api,               ONLY: parallel_gemm
-   USE pw_types,                        ONLY: pw_type
+   USE pw_types,                        ONLY: pw_c1d_type,&
+                                              pw_type
    USE qs_collocate_density,            ONLY: calculate_rho_elec
    USE qs_energy_types,                 ONLY: qs_energy_type
    USE qs_environment_types,            ONLY: get_qs_env,&
@@ -160,7 +161,8 @@ SUBROUTINE admm_mo_calc_rho_aux(qs_env)
       TYPE(dft_control_type), POINTER                    :: dft_control
       TYPE(mo_set_type), DIMENSION(:), POINTER           :: mos, mos_aux_fit
       TYPE(mp_para_env_type), POINTER                    :: para_env
-      TYPE(pw_type), DIMENSION(:), POINTER               :: rho_g_aux, rho_r_aux
+      TYPE(pw_c1d_type), DIMENSION(:), POINTER           :: rho_g_aux
+      TYPE(pw_type), DIMENSION(:), POINTER               :: rho_r_aux
       TYPE(qs_ks_env_type), POINTER                      :: ks_env
       TYPE(qs_rho_type), POINTER                         :: rho, rho_aux_fit
       TYPE(task_list_type), POINTER                      :: task_list
@@ -320,7 +322,8 @@ SUBROUTINE admm_mo_calc_rho_aux_kp(qs_env)
       TYPE(mp_para_env_type), POINTER                    :: para_env
       TYPE(neighbor_list_set_p_type), DIMENSION(:), &
          POINTER                                         :: sab_aux_fit, sab_kp
-      TYPE(pw_type), DIMENSION(:), POINTER               :: rho_g_aux, rho_r_aux
+      TYPE(pw_c1d_type), DIMENSION(:), POINTER           :: rho_g_aux
+      TYPE(pw_type), DIMENSION(:), POINTER               :: rho_r_aux
       TYPE(qs_ks_env_type), POINTER                      :: ks_env
       TYPE(qs_rho_type), POINTER                         :: rho_aux_fit, rho_orb
       TYPE(qs_scf_env_type), POINTER                     :: scf_env
@@ -2398,8 +2401,8 @@ SUBROUTINE calc_spin_dep_aux_exch_ener(qs_env, admm_env, ener_k_ispin, ener_x_is
       TYPE(dft_control_type), POINTER                    :: dft_control
       TYPE(local_rho_type), POINTER                      :: local_rho_buffer
       TYPE(mp_para_env_type), POINTER                    :: para_env
-      TYPE(pw_type), DIMENSION(:), POINTER               :: rho_g, rho_r, v_rspace_dummy, &
-                                                            v_tau_rspace_dummy
+      TYPE(pw_c1d_type), DIMENSION(:), POINTER           :: rho_g
+      TYPE(pw_type), DIMENSION(:), POINTER               :: rho_r, v_rspace_dummy, v_tau_rspace_dummy
       TYPE(qs_ks_env_type), POINTER                      :: ks_env
       TYPE(qs_rho_type), POINTER                         :: rho_aux_fit, rho_aux_fit_buffer
       TYPE(section_vals_type), POINTER                   :: xc_section_aux

diff --git a/src/cp_ddapc.F b/src/cp_ddapc.F
@@ -42,10 +42,10 @@ MODULE cp_ddapc
                                               pw_transfer,&
                                               pw_zero
    USE pw_pool_types,                   ONLY: pw_pool_type
-   USE pw_types,                        ONLY: COMPLEXDATA1D,&
-                                              REALDATA3D,&
+   USE pw_types,                        ONLY: REALDATA3D,&
                                               REALSPACE,&
                                               RECIPROCALSPACE,&
+                                              pw_c1d_type,&
                                               pw_type
    USE qs_energy_types,                 ONLY: qs_energy_type
    USE qs_environment_types,            ONLY: get_qs_env,&
@@ -84,7 +84,7 @@ SUBROUTINE qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace,
 
       TYPE(qs_environment_type), POINTER                 :: qs_env
       TYPE(pw_pool_type), POINTER                        :: auxbas_pw_pool
-      TYPE(pw_type), INTENT(IN)                          :: rho_tot_gspace, v_hartree_gspace
+      TYPE(pw_c1d_type), INTENT(IN)                      :: rho_tot_gspace, v_hartree_gspace
       TYPE(pw_type), POINTER                             :: v_spin_ddapc_rest_r
       TYPE(qs_energy_type), POINTER                      :: energy
       LOGICAL, INTENT(in)                                :: calculate_forces
@@ -99,7 +99,7 @@ SUBROUTINE qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace,
       TYPE(cp_logger_type), POINTER                      :: logger
       TYPE(ddapc_restraint_type), POINTER                :: ddapc_restraint_control
       TYPE(dft_control_type), POINTER                    :: dft_control
-      TYPE(pw_type)                                      :: v_spin_ddapc_rest_g
+      TYPE(pw_c1d_type)                                  :: v_spin_ddapc_rest_g
       TYPE(pw_type), POINTER                             :: v_hartree_rspace
 
       NULLIFY (v_hartree_rspace, dft_control)
@@ -138,7 +138,7 @@ SUBROUTINE qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace,
       dft_control%qs_control%ddapc_restraint_is_spin = ddapc_restraint_is_spin
       IF (explicit_potential) THEN
          CALL auxbas_pw_pool%create_pw(v_spin_ddapc_rest_g, &
-                                       use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
+                                       in_space=RECIPROCALSPACE)
          CALL pw_zero(v_spin_ddapc_rest_g)
          NULLIFY (v_spin_ddapc_rest_r)
          ALLOCATE (v_spin_ddapc_rest_r)
@@ -229,9 +229,9 @@ END SUBROUTINE qs_ks_ddapc
    SUBROUTINE cp_ddapc_apply_CD(qs_env, rho_tot_gspace, energy, v_hartree_gspace, &
                                 calculate_forces, Itype_of_density)
       TYPE(qs_environment_type), POINTER                 :: qs_env
-      TYPE(pw_type), INTENT(IN)                          :: rho_tot_gspace
+      TYPE(pw_c1d_type), INTENT(IN)                      :: rho_tot_gspace
       REAL(KIND=dp), INTENT(INOUT)                       :: energy
-      TYPE(pw_type), INTENT(IN)                          :: v_hartree_gspace
+      TYPE(pw_c1d_type), INTENT(IN)                      :: v_hartree_gspace
       LOGICAL, INTENT(IN), OPTIONAL                      :: calculate_forces
       CHARACTER(LEN=*)                                   :: Itype_of_density
 
@@ -364,7 +364,7 @@ SUBROUTINE cp_ddapc_apply_RS(qs_env, energy_res, v_hartree_gspace, &
                                 v_spin_ddapc_rest_g, ddapc_restraint_control, calculate_forces)
       TYPE(qs_environment_type), POINTER                 :: qs_env
       REAL(KIND=dp), INTENT(INOUT), OPTIONAL             :: energy_res
-      TYPE(pw_type), INTENT(IN)                          :: v_hartree_gspace, v_spin_ddapc_rest_g
+      TYPE(pw_c1d_type), INTENT(IN)                      :: v_hartree_gspace, v_spin_ddapc_rest_g
       TYPE(ddapc_restraint_type), POINTER                :: ddapc_restraint_control
       LOGICAL, INTENT(IN), OPTIONAL                      :: calculate_forces
 
@@ -467,9 +467,9 @@ END SUBROUTINE cp_ddapc_apply_RS
    SUBROUTINE cp_ddapc_apply_RF(qs_env, rho_tot_gspace, energy, &
                                 v_hartree_gspace, calculate_forces, Itype_of_density)
       TYPE(qs_environment_type), POINTER                 :: qs_env
-      TYPE(pw_type), INTENT(IN)                          :: rho_tot_gspace
+      TYPE(pw_c1d_type), INTENT(IN)                      :: rho_tot_gspace
       REAL(KIND=dp), INTENT(INOUT)                       :: energy
-      TYPE(pw_type), INTENT(IN)                          :: v_hartree_gspace
+      TYPE(pw_c1d_type), INTENT(IN)                      :: v_hartree_gspace
       LOGICAL, INTENT(IN), OPTIONAL                      :: calculate_forces
       CHARACTER(LEN=*)                                   :: Itype_of_density
 

diff --git a/src/cp_ddapc_methods.F b/src/cp_ddapc_methods.F
@@ -28,7 +28,8 @@ MODULE cp_ddapc_methods
    USE message_passing,                 ONLY: mp_para_env_type
    USE particle_types,                  ONLY: particle_type
    USE pw_spline_utils,                 ONLY: Eval_Interp_Spl3_pbc
-   USE pw_types,                        ONLY: pw_type
+   USE pw_types,                        ONLY: pw_c1d_type,&
+                                              pw_type
    USE spherical_harmonics,             ONLY: legendre
 #include "./base/base_uses.f90"
 
@@ -61,7 +62,7 @@ SUBROUTINE ddapc_eval_gfunc(gfunc, w, gcut, rho_tot_g, radii)
       REAL(KIND=dp), DIMENSION(:, :), POINTER            :: gfunc
       REAL(kind=dp), DIMENSION(:), POINTER               :: w
       REAL(KIND=dp), INTENT(IN)                          :: gcut
-      TYPE(pw_type), INTENT(IN)                          :: rho_tot_g
+      TYPE(pw_c1d_type), INTENT(IN)                      :: rho_tot_g
       REAL(kind=dp), DIMENSION(:), POINTER               :: radii
 
       CHARACTER(len=*), PARAMETER                        :: routineN = 'ddapc_eval_gfunc'
@@ -114,7 +115,7 @@ SUBROUTINE build_b_vector(bv, gfunc, w, particle_set, radii, rho_tot_g, gcut)
       REAL(KIND=dp), DIMENSION(:), POINTER               :: w
       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
       REAL(KIND=dp), DIMENSION(:), POINTER               :: radii
-      TYPE(pw_type), INTENT(IN)                          :: rho_tot_g
+      TYPE(pw_c1d_type), INTENT(IN)                      :: rho_tot_g
       REAL(KIND=dp), INTENT(IN)                          :: gcut
 
       CHARACTER(len=*), PARAMETER                        :: routineN = 'build_b_vector'
@@ -147,7 +148,7 @@ SUBROUTINE build_b_vector(bv, gfunc, w, particle_set, radii, rho_tot_g, gcut)
                gvec = rho_tot_g%pw_grid%g(:, ig)
                arg = DOT_PRODUCT(gvec, rvec)
                phase = CMPLX(COS(arg), -SIN(arg), KIND=dp)
-               my_bv(ig) = w(ig)*REAL(CONJG(rho_tot_g%cc(ig))*phase, KIND=dp)
+               my_bv(ig) = w(ig)*REAL(CONJG(rho_tot_g%array(ig))*phase, KIND=dp)
             END DO
             DO igauss = 1, SIZE(radii)
                idim = (iparticle - 1)*SIZE(radii) + igauss
@@ -192,7 +193,7 @@ SUBROUTINE build_A_matrix(Am, gfunc, w, particle_set, radii, rho_tot_g, gcut, g_
       REAL(KIND=dp), DIMENSION(:), POINTER               :: w
       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
       REAL(KIND=dp), DIMENSION(:), POINTER               :: radii
-      TYPE(pw_type), INTENT(IN)                          :: rho_tot_g
+      TYPE(pw_c1d_type), INTENT(IN)                      :: rho_tot_g
       REAL(KIND=dp), INTENT(IN)                          :: gcut
       REAL(KIND=dp), DIMENSION(:, :), INTENT(IN)         :: g_dot_rvec_sin, g_dot_rvec_cos
 
@@ -278,7 +279,7 @@ SUBROUTINE build_der_b_vector(dbv, gfunc, w, particle_set, radii, rho_tot_g, gcu
       REAL(KIND=dp), DIMENSION(:), POINTER               :: w
       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
       REAL(KIND=dp), DIMENSION(:), INTENT(IN)            :: radii
-      TYPE(pw_type), INTENT(IN)                          :: rho_tot_g
+      TYPE(pw_c1d_type), INTENT(IN)                      :: rho_tot_g
       REAL(KIND=dp), INTENT(IN)                          :: gcut
       INTEGER, INTENT(IN)                                :: iparticle0
 
@@ -312,7 +313,7 @@ SUBROUTINE build_der_b_vector(dbv, gfunc, w, particle_set, radii, rho_tot_g, gcu
                gvec = rho_tot_g%pw_grid%g(:, ig)
                arg = DOT_PRODUCT(gvec, rvec)
                dphase = -CMPLX(SIN(arg), COS(arg), KIND=dp)
-               my_dbv(:, ig) = w(ig)*REAL(CONJG(rho_tot_g%cc(ig))*dphase, KIND=dp)*gvec(:)
+               my_dbv(:, ig) = w(ig)*REAL(CONJG(rho_tot_g%array(ig))*dphase, KIND=dp)*gvec(:)
             END DO
             DO igauss = 1, SIZE(radii)
                idim = (iparticle - 1)*SIZE(radii) + igauss
@@ -370,7 +371,7 @@ SUBROUTINE build_der_A_matrix_rows(dAm, gfunc, w, particle_set, radii, &
       REAL(KIND=dp), DIMENSION(:), POINTER               :: w
       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
       REAL(KIND=dp), DIMENSION(:), POINTER               :: radii
-      TYPE(pw_type), INTENT(IN)                          :: rho_tot_g
+      TYPE(pw_c1d_type), INTENT(IN)                      :: rho_tot_g
       REAL(KIND=dp), INTENT(IN)                          :: gcut
       INTEGER, INTENT(IN)                                :: iparticle0, nparticles
       REAL(KIND=dp), DIMENSION(:, :), INTENT(IN)         :: g_dot_rvec_sin, g_dot_rvec_cos
@@ -488,7 +489,7 @@ END SUBROUTINE cleanup_g_dot_rvec_sin_cos
 !> \param g_dot_rvec_cos ...
 ! **************************************************************************************************
    SUBROUTINE prep_g_dot_rvec_sin_cos(rho_tot_g, particle_set, gcut, g_dot_rvec_sin, g_dot_rvec_cos)
-      TYPE(pw_type), INTENT(IN)                          :: rho_tot_g
+      TYPE(pw_c1d_type), INTENT(IN)                      :: rho_tot_g
       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
       REAL(KIND=dp), INTENT(IN)                          :: gcut
       REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :)        :: g_dot_rvec_sin, g_dot_rvec_cos
@@ -546,7 +547,7 @@ SUBROUTINE ddapc_eval_AmI(GAmI, c0, gfunc, w, particle_set, gcut, &
       REAL(KIND=dp), DIMENSION(:), POINTER               :: w
       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
       REAL(KIND=dp), INTENT(IN)                          :: gcut
-      TYPE(pw_type), INTENT(IN)                          :: rho_tot_g
+      TYPE(pw_c1d_type), INTENT(IN)                      :: rho_tot_g
       REAL(KIND=dp), DIMENSION(:), POINTER               :: radii
       INTEGER, INTENT(IN)                                :: iw
       REAL(KIND=dp), INTENT(IN)                          :: Vol

diff --git a/src/cp_ddapc_types.F b/src/cp_ddapc_types.F
@@ -35,7 +35,8 @@ MODULE cp_ddapc_types
    USE pw_poisson_types,                ONLY: pw_poisson_multipole
    USE pw_pool_types,                   ONLY: pw_pool_release,&
                                               pw_pool_type
-   USE pw_types,                        ONLY: pw_type
+   USE pw_types,                        ONLY: pw_c1d_type,&
+                                              pw_type
 #include "./base/base_uses.f90"
 
    IMPLICIT NONE
@@ -101,7 +102,7 @@ SUBROUTINE cp_ddapc_create(cp_para_env, cp_ddapc_env, cp_ddapc_ewald, &
       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
       REAL(kind=dp), DIMENSION(:), POINTER               :: radii
       TYPE(cell_type), POINTER                           :: cell, super_cell
-      TYPE(pw_type), INTENT(IN)                          :: rho_tot_g
+      TYPE(pw_c1d_type), INTENT(IN)                      :: rho_tot_g
       REAL(KIND=dp), INTENT(IN)                          :: gcut
       INTEGER, INTENT(IN)                                :: iw2
       REAL(KIND=dp), INTENT(IN)                          :: Vol