grid: Rename integrate_pgf_product_rspace to integrate_pgf_product

cp2k · Feb 7, 2020 · 4aa15e0 · 4aa15e0
1 parent fa7020f
commit 4aa15e0
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Showing 9 changed files with 117 additions and 117 deletions.
diff --git a/src/grid/grid_integrate.F b/src/grid/grid_integrate.F
@@ -31,7 +31,7 @@ MODULE grid_integrate
 ! *** Don't include this routines directly, use the interface to
 ! *** qs_integrate_potential
 
-   PUBLIC :: integrate_pgf_product_rspace
+   PUBLIC :: integrate_pgf_product
 
    INTERFACE
       SUBROUTINE call_to_xyz_to_vab(prefactor, coef_xyz, lp, la_max_local, lb_max_local, &
@@ -89,15 +89,15 @@ END SUBROUTINE call_to_xyz_to_vab
 !> \param use_subpatch ...
 !> \param subpatch_pattern ...
 ! **************************************************************************************************
-   SUBROUTINE integrate_pgf_product_rspace(la_max, zeta, la_min, &
-                                           lb_max, zetb, lb_min, &
-                                           ra, rab, rab2, rsgrid, cell, &
-                                           cube_info, hab, pab, o1, o2, &
-                                           eps_gvg_rspace, &
-                                           calculate_forces, hdab, hadb, force_a, force_b, &
-                                           compute_tau, map_consistent, &
-                                           collocate_rho0, rpgf0_s, use_virial, my_virial_a, &
-                                           my_virial_b, a_hdab, use_subpatch, subpatch_pattern)
+   SUBROUTINE integrate_pgf_product(la_max, zeta, la_min, &
+                                    lb_max, zetb, lb_min, &
+                                    ra, rab, rab2, rsgrid, cell, &
+                                    cube_info, hab, pab, o1, o2, &
+                                    eps_gvg_rspace, &
+                                    calculate_forces, hdab, hadb, force_a, force_b, &
+                                    compute_tau, map_consistent, &
+                                    collocate_rho0, rpgf0_s, use_virial, my_virial_a, &
+                                    my_virial_b, a_hdab, use_subpatch, subpatch_pattern)
 
       INTEGER, INTENT(IN)                      :: la_max
       REAL(KIND=dp), INTENT(IN)                :: zeta
@@ -868,7 +868,7 @@ SUBROUTINE primitive_integrate(point, gridval)
 
       END SUBROUTINE
 
-   END SUBROUTINE integrate_pgf_product_rspace
+   END SUBROUTINE integrate_pgf_product
 
 ! **************************************************************************************************
 !> \brief given a set of matrix elements, perform the correct contraction to obtain the virial

diff --git a/src/hirshfeld_methods.F b/src/hirshfeld_methods.F
@@ -20,7 +20,7 @@ MODULE hirshfeld_methods
    USE cp_units,                        ONLY: cp_unit_to_cp2k
    USE cube_utils,                      ONLY: cube_info_type
    USE grid_collocate,                  ONLY: collocate_pgf_product
-   USE grid_integrate,                  ONLY: integrate_pgf_product_rspace
+   USE grid_integrate,                  ONLY: integrate_pgf_product
    USE grid_modify_pab_block,           ONLY: FUNC_AB
    USE hirshfeld_types,                 ONLY: get_hirshfeld_info,&
                                               hirshfeld_type,&
@@ -605,12 +605,12 @@ SUBROUTINE hirshfeld_integration(qs_env, hirshfeld_env, rfun, fval, fderiv)
                force_a(:) = 0.0_dp
                force_b(:) = 0.0_dp
                !
-               CALL integrate_pgf_product_rspace(0, alpha, 0, &
-                                                 0, 0.0_dp, 0, ra, (/0.0_dp, 0.0_dp, 0.0_dp/), 0.0_dp, &
-                                                 rs_v, cell, pw_env%cube_info(1), hab, pab=pab, o1=0, o2=0, &
-                                                 eps_gvg_rspace=eps_rho_rspace, calculate_forces=do_force, &
-                                                 force_a=force_a, force_b=force_b, use_virial=.FALSE., &
-                                                 use_subpatch=.TRUE., subpatch_pattern=0_int_8)
+               CALL integrate_pgf_product(0, alpha, 0, &
+                                          0, 0.0_dp, 0, ra, (/0.0_dp, 0.0_dp, 0.0_dp/), 0.0_dp, &
+                                          rs_v, cell, pw_env%cube_info(1), hab, pab=pab, o1=0, o2=0, &
+                                          eps_gvg_rspace=eps_rho_rspace, calculate_forces=do_force, &
+                                          force_a=force_a, force_b=force_b, use_virial=.FALSE., &
+                                          use_subpatch=.TRUE., subpatch_pattern=0_int_8)
                fval(atom_a) = fval(atom_a) + hab(1, 1)*dvol*coef
                IF (do_force) THEN
                   fderiv(:, atom_a) = fderiv(:, atom_a) + force_a(:)*dvol

diff --git a/src/mp2_eri_gpw.F b/src/mp2_eri_gpw.F
@@ -46,7 +46,7 @@ MODULE mp2_eri_gpw
    USE qs_collocate_density,            ONLY: calculate_wavefunction
    USE qs_environment_types,            ONLY: get_qs_env,&
                                               qs_environment_type
-   USE qs_integrate_potential,          ONLY: integrate_pgf_product_rspace,&
+   USE qs_integrate_potential,          ONLY: integrate_pgf_product,&
                                               integrate_v_rspace
    USE qs_kind_types,                   ONLY: get_qs_kind,&
                                               qs_kind_type
@@ -309,7 +309,7 @@ SUBROUTINE mp2_eri_2c_integrate_gpw(qs_env, para_env_sub, dimen_RI, mo_coeff, my
                      na2 = ipgf*ncoset(la_max(iset))
                      igrid_level = gaussian_gridlevel(pw_env_sub%gridlevel_info, zeta(ipgf, iset))
 
-                     CALL integrate_pgf_product_rspace( &
+                     CALL integrate_pgf_product( &
                         la_max=la_max(iset), zeta=zeta(ipgf, iset)/2.0_dp, la_min=la_min(iset), &
                         lb_max=0, zetb=zeta(ipgf, iset)/2.0_dp, lb_min=0, &
                         ra=ra, rab=rab, rab2=rab2, &

diff --git a/src/mp2_ri_grad.F b/src/mp2_ri_grad.F
@@ -80,7 +80,7 @@ MODULE mp2_ri_grad
    USE qs_environment_types,            ONLY: get_qs_env,&
                                               qs_environment_type
    USE qs_force_types,                  ONLY: qs_force_type
-   USE qs_integrate_potential,          ONLY: integrate_pgf_product_rspace,&
+   USE qs_integrate_potential,          ONLY: integrate_pgf_product,&
                                               integrate_v_rspace
    USE qs_kind_types,                   ONLY: get_qs_kind,&
                                               qs_kind_type
@@ -572,21 +572,21 @@ SUBROUTINE calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, par
                         na2 = ipgf*ncoset(la_max(iset))
                         igrid_level = gaussian_gridlevel(pw_env_sub%gridlevel_info, zeta(ipgf, iset))
 
-                        CALL integrate_pgf_product_rspace(la_max=la_max(iset), zeta=zeta(ipgf, iset)/2.0_dp, la_min=la_min(iset), &
-                                                          lb_max=0, zetb=zeta(ipgf, iset)/2.0_dp, lb_min=0, &
-                                                          ra=ra, rab=rab, rab2=rab2, &
-                                                          rsgrid=rs_v(igrid_level)%rs_grid, &
-                                                          cell=cell, &
-                                                          cube_info=pw_env_sub%cube_info(igrid_level), &
-                                                          hab=I_tmp2, &
-                                                          pab=pab, &
-                                                          o1=na1 - 1, &
-                                                          o2=0, &
-                                                          map_consistent=.TRUE., &
-                                                          eps_gvg_rspace=dft_control%qs_control%eps_gvg_rspace, &
-                                                          calculate_forces=.TRUE., &
-                                                          force_a=force_a, force_b=force_b, &
-                                                          use_virial=use_virial, my_virial_a=my_virial_a, my_virial_b=my_virial_b)
+                        CALL integrate_pgf_product(la_max=la_max(iset), zeta=zeta(ipgf, iset)/2.0_dp, la_min=la_min(iset), &
+                                                   lb_max=0, zetb=zeta(ipgf, iset)/2.0_dp, lb_min=0, &
+                                                   ra=ra, rab=rab, rab2=rab2, &
+                                                   rsgrid=rs_v(igrid_level)%rs_grid, &
+                                                   cell=cell, &
+                                                   cube_info=pw_env_sub%cube_info(igrid_level), &
+                                                   hab=I_tmp2, &
+                                                   pab=pab, &
+                                                   o1=na1 - 1, &
+                                                   o2=0, &
+                                                   map_consistent=.TRUE., &
+                                                   eps_gvg_rspace=dft_control%qs_control%eps_gvg_rspace, &
+                                                   calculate_forces=.TRUE., &
+                                                   force_a=force_a, force_b=force_b, &
+                                                   use_virial=use_virial, my_virial_a=my_virial_a, my_virial_b=my_virial_b)
 
                      END DO
 
@@ -823,21 +823,21 @@ SUBROUTINE calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, par
                         na2 = ipgf*ncoset(la_max(iset))
                         igrid_level = gaussian_gridlevel(pw_env_sub%gridlevel_info, zeta(ipgf, iset))
 
-                        CALL integrate_pgf_product_rspace(la_max=la_max(iset), zeta=zeta(ipgf, iset)/2.0_dp, la_min=la_min(iset), &
-                                                          lb_max=0, zetb=zeta(ipgf, iset)/2.0_dp, lb_min=0, &
-                                                          ra=ra, rab=rab, rab2=rab2, &
-                                                          rsgrid=rs_v(igrid_level)%rs_grid, &
-                                                          cell=cell, &
-                                                          cube_info=pw_env_sub%cube_info(igrid_level), &
-                                                          hab=I_tmp2, &
-                                                          pab=pab, &
-                                                          o1=na1 - 1, &
-                                                          o2=0, &
-                                                          map_consistent=.TRUE., &
-                                                          eps_gvg_rspace=dft_control%qs_control%eps_gvg_rspace, &
-                                                          calculate_forces=.TRUE., &
-                                                          force_a=force_a, force_b=force_b, &
-                                                          use_virial=use_virial, my_virial_a=my_virial_a, my_virial_b=my_virial_b)
+                        CALL integrate_pgf_product(la_max=la_max(iset), zeta=zeta(ipgf, iset)/2.0_dp, la_min=la_min(iset), &
+                                                   lb_max=0, zetb=zeta(ipgf, iset)/2.0_dp, lb_min=0, &
+                                                   ra=ra, rab=rab, rab2=rab2, &
+                                                   rsgrid=rs_v(igrid_level)%rs_grid, &
+                                                   cell=cell, &
+                                                   cube_info=pw_env_sub%cube_info(igrid_level), &
+                                                   hab=I_tmp2, &
+                                                   pab=pab, &
+                                                   o1=na1 - 1, &
+                                                   o2=0, &
+                                                   map_consistent=.TRUE., &
+                                                   eps_gvg_rspace=dft_control%qs_control%eps_gvg_rspace, &
+                                                   calculate_forces=.TRUE., &
+                                                   force_a=force_a, force_b=force_b, &
+                                                   use_virial=use_virial, my_virial_a=my_virial_a, my_virial_b=my_virial_b)
                      END DO
                      ! CALL dgemm("T","N".0_dp,sphi_a(1,sgfa),SIZE(sphi_a,1),&
                      !             I_tmp2(1,1),SIZE(I_tmp2,1),&

diff --git a/src/qmmm_image_charge.F b/src/qmmm_image_charge.F
@@ -64,7 +64,7 @@ MODULE qmmm_image_charge
    USE qs_energy_types,                 ONLY: qs_energy_type
    USE qs_environment_types,            ONLY: get_qs_env,&
                                               qs_environment_type
-   USE qs_integrate_potential,          ONLY: integrate_pgf_product_rspace
+   USE qs_integrate_potential,          ONLY: integrate_pgf_product
    USE realspace_grid_types,            ONLY: pw2rs,&
                                               realspace_grid_desc_type,&
                                               realspace_grid_type,&
@@ -425,11 +425,11 @@ SUBROUTINE integrate_potential_ga_rspace(potential, qmmm_env, qs_env, int_res, &
 
          hab(1, 1) = 0.0_dp
 
-         CALL integrate_pgf_product_rspace(0, qmmm_env%image_charge_pot%eta, 0, &
-                                           0, 0.0_dp, 0, ra, (/0.0_dp, 0.0_dp, 0.0_dp/), 0.0_dp, &
-                                           rs_v, cell, pw_env%cube_info(1), hab, o1=0, o2=0, &
-                                           eps_gvg_rspace=eps_rho_rspace, calculate_forces=.FALSE., &
-                                           use_subpatch=.TRUE., subpatch_pattern=0_int_8)
+         CALL integrate_pgf_product(0, qmmm_env%image_charge_pot%eta, 0, &
+                                    0, 0.0_dp, 0, ra, (/0.0_dp, 0.0_dp, 0.0_dp/), 0.0_dp, &
+                                    rs_v, cell, pw_env%cube_info(1), hab, o1=0, o2=0, &
+                                    eps_gvg_rspace=eps_rho_rspace, calculate_forces=.FALSE., &
+                                    use_subpatch=.TRUE., subpatch_pattern=0_int_8)
 
          int_res(iatom) = hab(1, 1)
 
@@ -545,12 +545,12 @@ SUBROUTINE integrate_potential_devga_rspace(potential, coeff, forces, qmmm_env,
          force_a(:) = 0.0_dp
          force_b(:) = 0.0_dp
 
-         CALL integrate_pgf_product_rspace(0, qmmm_env%image_charge_pot%eta, 0, &
-                                           0, 0.0_dp, 0, ra, (/0.0_dp, 0.0_dp, 0.0_dp/), 0.0_dp, &
-                                           rs_v, cell, pw_env%cube_info(1), hab, pab, o1=0, o2=0, &
-                                           eps_gvg_rspace=eps_rho_rspace, calculate_forces=.TRUE., &
-                                           force_a=force_a, force_b=force_b, use_subpatch=.TRUE., &
-                                           subpatch_pattern=0_int_8)
+         CALL integrate_pgf_product(0, qmmm_env%image_charge_pot%eta, 0, &
+                                    0, 0.0_dp, 0, ra, (/0.0_dp, 0.0_dp, 0.0_dp/), 0.0_dp, &
+                                    rs_v, cell, pw_env%cube_info(1), hab, pab, o1=0, o2=0, &
+                                    eps_gvg_rspace=eps_rho_rspace, calculate_forces=.TRUE., &
+                                    force_a=force_a, force_b=force_b, use_subpatch=.TRUE., &
+                                    subpatch_pattern=0_int_8)
 
          force_a(:) = coeff(iatom)*force_a(:)
          forces(:, iatom) = force_a(:)

diff --git a/src/qs_integrate_potential.F b/src/qs_integrate_potential.F
@@ -18,7 +18,7 @@
 !
 ! **************************************************************************************************
 MODULE qs_integrate_potential
-   USE grid_integrate,                  ONLY: integrate_pgf_product_rspace
+   USE grid_integrate,                  ONLY: integrate_pgf_product
    USE qs_integrate_potential_product,  ONLY: integrate_v_rspace
    USE qs_integrate_potential_single,   ONLY: integrate_ppl_rspace,&
                                               integrate_rho_nlcc,&
@@ -46,6 +46,6 @@ MODULE qs_integrate_potential
              integrate_rho_nlcc
 
    ! included from grid_integrate
-   PUBLIC :: integrate_pgf_product_rspace
+   PUBLIC :: integrate_pgf_product
 
 END MODULE qs_integrate_potential
diff --git a/src/qs_integrate_potential_product.F b/src/qs_integrate_potential_product.F
@@ -42,7 +42,7 @@ MODULE qs_integrate_potential_product
         dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, dbcsr_p_type, &
         dbcsr_type, dbcsr_work_create
    USE gaussian_gridlevels,             ONLY: gridlevel_info_type
-   USE grid_integrate,                  ONLY: integrate_pgf_product_rspace
+   USE grid_integrate,                  ONLY: integrate_pgf_product
    USE input_constants,                 ONLY: do_admm_exch_scaling_merlot
    USE kinds,                           ONLY: default_string_length,&
                                               dp,&
@@ -672,7 +672,7 @@ SUBROUTINE integrate_v_rspace_low(v_rspace, hmat, hmat_kp, pmat, pmat_kp, qs_env
 
             IF (pab_required) THEN
                IF (iatom <= jatom) THEN
-                  CALL integrate_pgf_product_rspace( &
+                  CALL integrate_pgf_product( &
                      la_max(iset), zeta(ipgf, iset), la_min(iset), &
                      lb_max(jset), zetb(jpgf, jset), lb_min(jset), &
                      ra, rab, rab2, rs_v(igrid_level)%rs_grid, cell, &
@@ -686,7 +686,7 @@ SUBROUTINE integrate_v_rspace_low(v_rspace, hmat, hmat_kp, pmat, pmat_kp, qs_env
                      my_virial_b=my_virial_b, use_subpatch=use_subpatch, subpatch_pattern=tasks(itask)%subpatch_pattern)
                ELSE
                   rab_inv = -rab
-                  CALL integrate_pgf_product_rspace( &
+                  CALL integrate_pgf_product( &
                      lb_max(jset), zetb(jpgf, jset), lb_min(jset), &
                      la_max(iset), zeta(ipgf, iset), la_min(iset), &
                      rb, rab_inv, rab2, rs_v(igrid_level)%rs_grid, cell, &
@@ -701,7 +701,7 @@ SUBROUTINE integrate_v_rspace_low(v_rspace, hmat, hmat_kp, pmat, pmat_kp, qs_env
                END IF
             ELSE
                IF (iatom <= jatom) THEN
-                  CALL integrate_pgf_product_rspace( &
+                  CALL integrate_pgf_product( &
                      la_max(iset), zeta(ipgf, iset), la_min(iset), &
                      lb_max(jset), zetb(jpgf, jset), lb_min(jset), &
                      ra, rab, rab2, rs_v(igrid_level)%rs_grid, cell, &
@@ -714,7 +714,7 @@ SUBROUTINE integrate_v_rspace_low(v_rspace, hmat, hmat_kp, pmat, pmat_kp, qs_env
                      map_consistent=map_consistent, use_subpatch=use_subpatch, subpatch_pattern=tasks(itask)%subpatch_pattern)
                ELSE
                   rab_inv = -rab
-                  CALL integrate_pgf_product_rspace( &
+                  CALL integrate_pgf_product( &
                      lb_max(jset), zetb(jpgf, jset), lb_min(jset), &
                      la_max(iset), zeta(ipgf, iset), la_min(iset), &
                      rb, rab_inv, rab2, rs_v(igrid_level)%rs_grid, cell, &