Laplace MP2| Small bug fix with stress tensor + refactoring

cp2k · May 6, 2022 · c9160ba · c9160ba
1 parent 4eb5f9a
commit c9160ba
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Showing 9 changed files with 241 additions and 200 deletions.
diff --git a/src/mp2_cphf.F b/src/mp2_cphf.F
@@ -1411,7 +1411,6 @@ SUBROUTINE update_mp2_forces(qs_env)
          END IF
 
          IF (dft_control%do_admm) THEN
-            IF (use_virial) h_stress = virial%pv_virial
             IF (debug_forces) THEN
                deb = force(1)%overlap_admm(1:3, 1)
                IF (use_virial) e_dummy = third_tr(virial%pv_virial)
@@ -1429,7 +1428,6 @@ SUBROUTINE update_mp2_forces(qs_env)
                   IF (iounit > 0) WRITE (iounit, "(T3,A,T33,F16.8)") "DEBUG VIRIAL:: KADMM*S'  ", e_dummy
                END IF
             END IF
-            IF (use_virial) virial%pv_exc = virial%pv_exc + (virial%pv_virial - h_stress)
 
             ALLOCATE (matrix_ks_aux(nspins))
             DO ispin = 1, nspins
@@ -1502,7 +1500,6 @@ SUBROUTINE update_mp2_forces(qs_env)
                CALL dbcsr_add(rho_ao(ispin)%matrix, p_env%p1(ispin)%matrix, 1.0_dp, 1.0_dp)
             END DO
 
-            IF (use_virial) h_stress = virial%pv_virial
             IF (debug_forces) THEN
                deb = force(1)%overlap_admm(1:3, 1)
                IF (use_virial) e_dummy = third_tr(virial%pv_virial)
@@ -1519,7 +1516,6 @@ SUBROUTINE update_mp2_forces(qs_env)
                   IF (iounit > 0) WRITE (iounit, "(T3,A,T33,F16.8)") "DEBUG VIRIAL:: VADMM*S'  ", e_dummy
                END IF
             END IF
-            IF (use_virial) virial%pv_exc = virial%pv_exc + (virial%pv_virial - h_stress)
 
             DO ispin = 1, nspins
                CALL dbcsr_add(rho_ao(ispin)%matrix, p_env%p1(ispin)%matrix, 1.0_dp, -1.0_dp)

diff --git a/src/mp2_eri_gpw.F b/src/mp2_eri_gpw.F
@@ -85,7 +85,8 @@ MODULE mp2_eri_gpw
    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_eri_gpw'
 
    PUBLIC :: mp2_eri_2c_integrate_gpw, mp2_eri_3c_integrate_gpw, calc_potential_gpw, cleanup_gpw, prepare_gpw, &
-             integrate_potential_forces_2c, integrate_potential_forces_3c_1c, integrate_potential_forces_3c_2c
+             integrate_potential_forces_2c, integrate_potential_forces_3c_1c, integrate_potential_forces_3c_2c, &
+             virial_gpw_potential
 
 CONTAINS
 

diff --git a/src/mp2_gpw.F b/src/mp2_gpw.F
@@ -29,6 +29,7 @@ MODULE mp2_gpw
    USE cp_fm_struct,                    ONLY: cp_fm_struct_type
    USE cp_fm_types,                     ONLY: cp_fm_get_info,&
                                               cp_fm_p_type,&
+                                              cp_fm_release,&
                                               cp_fm_type
    USE cp_log_handling,                 ONLY: &
         cp_add_default_logger, cp_get_default_logger, cp_logger_create, &
@@ -165,6 +166,7 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
       TYPE(cp_fm_p_type), DIMENSION(:), POINTER          :: mo_coeff
       TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER       :: fm_matrix_L_RI_metric, &
                                                             fm_matrix_Sinv_Vtrunc_Sinv
+      TYPE(cp_fm_type), POINTER                          :: fm_matrix_PQ
       TYPE(cp_logger_type), POINTER                      :: logger, logger_sub
       TYPE(cp_para_env_type), POINTER                    :: para_env_sub
       TYPE(dbcsr_p_type)                                 :: mat_munu, mat_P_global
@@ -378,8 +380,8 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
             CALL mp2_ri_gpw_compute_in( &
                BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd_array, gd_B_virtual, dimen_RI, dimen_RI_red, qs_env, &
                para_env, para_env_sub, color_sub, cell, particle_set, &
-               atomic_kind_set, qs_kind_set, mo_coeff, fm_matrix_L_RI_metric, fm_matrix_Sinv_Vtrunc_Sinv, nmo, homo, &
-               mat_munu, sab_orb_sub, &
+               atomic_kind_set, qs_kind_set, mo_coeff, fm_matrix_PQ, fm_matrix_L_RI_metric, fm_matrix_Sinv_Vtrunc_Sinv, &
+               nmo, homo, mat_munu, sab_orb_sub, &
                mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, &
                mp2_env%mp2_gpw%eps_filter, unit_nr, &
                mp2_env%mp2_memory, mp2_env%calc_PQ_cond_num, calc_forces, blacs_env_sub, my_do_gw .AND. .NOT. do_im_time, &
@@ -394,7 +396,7 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
             CALL mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd_array, gd_B_virtual, &
                                        dimen_RI, dimen_RI_red, qs_env, para_env, para_env_sub, &
                                        color_sub, cell, particle_set, &
-                                       atomic_kind_set, qs_kind_set, mo_coeff, &
+                                       atomic_kind_set, qs_kind_set, mo_coeff, fm_matrix_PQ, &
                                        fm_matrix_L_RI_metric, fm_matrix_Sinv_Vtrunc_Sinv, nmo, homo, &
                                        mat_munu, sab_orb_sub, &
                                        mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, &
@@ -534,7 +536,7 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
          CALL rpa_ri_compute_en(qs_env, Emp2, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, &
                                 para_env, para_env_sub, color_sub, &
                                 gd_array, gd_B_virtual, gd_B_all, gd_B_occ_bse, gd_B_virt_bse, &
-                                mo_coeff, fm_matrix_L_RI_metric, fm_matrix_Sinv_Vtrunc_Sinv, kpoints, &
+                                mo_coeff, fm_matrix_PQ, fm_matrix_L_RI_metric, fm_matrix_Sinv_Vtrunc_Sinv, kpoints, &
                                 Eigenval, nmo, homo, dimen_RI, dimen_RI_red, gw_corr_lev_occ, gw_corr_lev_virt, &
                                 unit_nr, my_do_ri_sos_laplace_mp2, my_do_gw, do_im_time, do_bse, matrix_s, &
                                 mat_munu, mat_P_global, &
@@ -550,6 +552,7 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
             DEALLOCATE (mat_P_global%matrix)
 
             CALL cp_libint_static_cleanup()
+            IF (calc_forces) CALL cp_fm_release(fm_matrix_PQ)
          END IF
 
          ! Release some memory for AXK

diff --git a/src/mp2_integrals.F b/src/mp2_integrals.F
@@ -140,6 +140,7 @@ MODULE mp2_integrals
 !> \param atomic_kind_set ...
 !> \param qs_kind_set ...
 !> \param mo_coeff ...
+!> \param fm_matrix_PQ ...
 !> \param fm_matrix_L_RI_metric ...
 !> \param fm_matrix_Sinv_Vtrunc_Sinv ...
 !> \param nmo ...
@@ -180,8 +181,8 @@ MODULE mp2_integrals
    SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd_array, gd_B_virtual, &
                                     dimen_RI, dimen_RI_red, qs_env, para_env, para_env_sub, color_sub, &
                                     cell, particle_set, atomic_kind_set, qs_kind_set, mo_coeff, &
-                                    fm_matrix_L_RI_metric, fm_matrix_Sinv_Vtrunc_Sinv, nmo, homo, &
-                                    mat_munu, &
+                                    fm_matrix_PQ, fm_matrix_L_RI_metric, fm_matrix_Sinv_Vtrunc_Sinv, &
+                                    nmo, homo, mat_munu, &
                                     sab_orb_sub, mo_coeff_o, mo_coeff_v, mo_coeff_all, &
                                     mo_coeff_gw, eps_filter, unit_nr, &
                                     mp2_memory, calc_PQ_cond_num, calc_forces, blacs_env_sub, my_do_gw, do_bse, &
@@ -208,6 +209,7 @@ SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd
       TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
       TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
       TYPE(cp_fm_p_type), DIMENSION(:), INTENT(IN)       :: mo_coeff
+      TYPE(cp_fm_type), POINTER                          :: fm_matrix_PQ
       TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER       :: fm_matrix_L_RI_metric, &
                                                             fm_matrix_Sinv_Vtrunc_Sinv
       INTEGER, INTENT(IN)                                :: nmo
@@ -346,8 +348,8 @@ SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd
       END IF
 
       CALL get_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, para_env_L, mp2_memory, &
-                            fm_matrix_L, fm_matrix_V, ngroup, color_sub, dimen_RI, dimen_RI_red, kpoints, mo_coeff(1)%matrix, &
-                            my_group_L_size, my_group_L_start, my_group_L_end, &
+                            fm_matrix_L, fm_matrix_V, fm_matrix_PQ, ngroup, color_sub, dimen_RI, dimen_RI_red, &
+                            kpoints, mo_coeff(1)%matrix, my_group_L_size, my_group_L_start, my_group_L_end, &
                             gd_array, calc_PQ_cond_num .AND. .NOT. do_svd, cond_num, do_svd, &
                             num_small_eigen, qs_env%mp2_env%potential_parameter, ri_metric, &
                             fm_matrix_L_RI_metric, fm_matrix_Sinv_Vtrunc_Sinv, &