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MP2: Split and Refactor mp2_gpw.F, add lr potential
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@oschuett
Frederick Stein authored and oschuett committed Sep 18, 2019
1 parent 6bbc344 commit f66fdbb
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Showing 7 changed files with 990 additions and 928 deletions.
2 changes: 1 addition & 1 deletion src/mp2.F
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Original file line number Diff line number Diff line change
Expand Up @@ -311,7 +311,7 @@ SUBROUTINE mp2_main(qs_env, calc_forces)
mp2_env%mp2_memory = mp2_env%mp2_memory-mem_real
IF (mp2_env%mp2_memory < 0.0_dp) mp2_env%mp2_memory = 1.0_dp

IF (unit_nr > 0) WRITE (unit_nr, '(T3,A,T68,F9.2,A4)') 'Available memory per MPI processes for MP2:', &
IF (unit_nr > 0) WRITE (unit_nr, '(T3,A,T68,F9.2,A4)') 'Available memory per MPI process for MP2:', &
mp2_env%mp2_memory, ' MiB'
END IF

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898 changes: 20 additions & 878 deletions src/mp2_gpw.F
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883 changes: 883 additions & 0 deletions src/mp2_gpw_method.F
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98 changes: 66 additions & 32 deletions src/mp2_integrals.F
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Original file line number Diff line number Diff line change
Expand Up @@ -44,8 +44,7 @@ MODULE mp2_integrals
USE cp_eri_mme_interface, ONLY: cp_eri_mme_param,&
cp_eri_mme_set_params
USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
cp_fm_triangular_invert, &
cp_fm_frobenius_norm
cp_fm_triangular_invert
USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
USE cp_fm_diag, ONLY: choose_eigv_solver,&
cp_fm_syevx
Expand All @@ -67,7 +66,7 @@ MODULE mp2_integrals
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_put_block, &
dbcsr_release, dbcsr_release_p, dbcsr_reserve_all_blocks, dbcsr_reserve_blocks, &
dbcsr_scalar, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, &
dbcsr_type_real_8, dbcsr_type_symmetric, dbcsr_frobenius_norm
dbcsr_type_real_8, dbcsr_type_symmetric
USE dbcsr_tensor_api, ONLY: &
dbcsr_t_contract, dbcsr_t_copy, dbcsr_t_create, dbcsr_t_destroy, &
dbcsr_t_distribution_destroy, dbcsr_t_distribution_new, dbcsr_t_distribution_type, &
Expand All @@ -83,8 +82,8 @@ MODULE mp2_integrals
do_eri_mme,&
do_eri_os,&
do_potential_coulomb,&
do_potential_long,&
do_potential_id
do_potential_id,&
do_potential_long
USE kinds, ONLY: dp
USE kpoint_coulomb_2c, ONLY: build_2c_coulomb_matrix_kp
USE kpoint_methods, ONLY: kpoint_init_cell_index,&
Expand Down Expand Up @@ -331,8 +330,10 @@ SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd
INTEGER, DIMENSION(3) :: pdims_t3c, periodic
LOGICAL :: do_alpha_beta, do_kpoints_from_Gamma, &
impose_split, memory_info, do_svd, do_gpw
REAL(KIND=dp) :: cond_num, eps_svd, mem_for_iaK, &
omega_metric, omega_pot
REAL(KIND=dp) :: cond_num, cutoff_old, eps_svd, &
mem_for_iaK, omega_metric, omega_pot, &
relative_cutoff_old
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: e_cutoff_old
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: my_Lrows
TYPE(cp_eri_mme_param), POINTER :: eri_param
TYPE(cp_fm_type), POINTER :: fm_BIb_bse_ab, fm_BIb_bse_ij, fm_BIb_gw, &
Expand All @@ -345,18 +346,16 @@ SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd
TYPE(dbcsr_type) :: matrix_bse_ab, matrix_bse_anu, matrix_bse_ij, matrix_bse_inu, &
matrix_ia_jb, matrix_ia_jb_beta, matrix_ia_jnu, matrix_ia_jnu_beta, matrix_in_jm, &
matrix_in_jm_beta, matrix_in_jnu, matrix_in_jnu_beta
TYPE(dft_control_type), POINTER :: dft_control
TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_ao, basis_set_ri_aux
TYPE(neighbor_list_3c_type) :: nl_3c
TYPE(pw_p_type) :: rho_r, rho_g, pot_g, psi_L
TYPE(two_dim_real_array), ALLOCATABLE, &
DIMENSION(:) :: mao_coeff_repl_occ, mao_coeff_repl_virt
TYPE(dft_control_type), POINTER :: dft_control
TYPE(pw_env_type), POINTER :: pw_env_sub
TYPE(pw_p_type) :: pot_g, psi_L, rho_g, rho_r
TYPE(pw_poisson_type), POINTER :: poisson_env
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(task_list_type), POINTER :: task_list_sub
REAL(KIND=dp) :: cutoff_old, relative_cutoff_old
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: e_cutoff_old
TYPE(two_dim_real_array), ALLOCATABLE, &
DIMENSION(:) :: mao_coeff_repl_occ, mao_coeff_repl_virt

CALL timeset(routineN, handle)

Expand Down Expand Up @@ -385,7 +384,7 @@ SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd

! whether we need gpw integrals (plus pw stuff)
do_gpw = (eri_method == do_eri_gpw) .OR. ((potential_type == do_potential_long .OR. ri_metric == do_potential_long) &
.AND. qs_env%mp2_env%eri_method == do_eri_os) &
.AND. qs_env%mp2_env%eri_method == do_eri_os) &
.OR. (ri_metric == do_potential_id .AND. qs_env%mp2_env%eri_method == do_eri_mme)

IF (do_svd .AND. calc_forces) THEN
Expand Down Expand Up @@ -1569,6 +1568,7 @@ END SUBROUTINE ao_to_mo_and_store_B
!> \param mp2_eps_pgf_orb_S ...
!> \param atomic_kind_set ...
!> \param qs_kind_set ...
!> \param sab_orb_sub ...
! **************************************************************************************************
SUBROUTINE calculate_Lmin1(qs_env, eri_method, eri_param, para_env, para_env_sub, para_env_L, mp2_memory, &
fm_matrix_L, ngroup, color_sub, dimen_RI, dimen_RI_red, kpoints, mo_coeff, &
Expand Down Expand Up @@ -2149,6 +2149,7 @@ END SUBROUTINE Obara_Saika_overlap_mat
!> \param num_small_eigen ...
!> \param ri_metric ...
!> \param omega ...
!> \param sab_orb_sub ...
!> \param external_matrix_struc ...
!> \param do_im_time ...
!> \param fm_matrix_L_extern ...
Expand Down Expand Up @@ -2196,8 +2197,9 @@ SUBROUTINE compute_2c_integrals(qs_env, eri_method, eri_param, para_env, para_en
INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
LOGICAL :: map_it_here, my_do_im_time, &
my_external_matrix_struc
REAL(KIND=dp) :: min_mem_for_QK, rab2
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: egen_L, wf_vector
REAL(KIND=dp) :: cutoff_old, min_mem_for_QK, rab2, &
relative_cutoff_old
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: e_cutoff_old, egen_L, wf_vector
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: I_ab, L_external_col, L_local_col
REAL(KIND=dp), DIMENSION(3) :: ra, rab
REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius_a
Expand All @@ -2208,22 +2210,20 @@ SUBROUTINE compute_2c_integrals(qs_env, eri_method, eri_param, para_env, para_en
TYPE(cp_fm_struct_type), POINTER :: fm_struct
TYPE(cp_fm_type), POINTER :: fm_matrix_L_diag
TYPE(cp_para_env_type), POINTER :: para_env_exchange
TYPE(dft_control_type), POINTER :: dft_control
TYPE(group_dist_d1_type) :: gd_sub_array
TYPE(gto_basis_set_type), POINTER :: basis_set_a
TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(pw_env_type), POINTER :: pw_env_sub
TYPE(pw_p_type) :: pot_g, psi_L, rho_g, rho_r
TYPE(pw_poisson_type), POINTER :: poisson_env
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
POINTER :: rs_descs
TYPE(realspace_grid_p_type), DIMENSION(:), POINTER :: rs_v
TYPE(dft_control_type), POINTER :: dft_control
TYPE(pw_p_type) :: psi_L, rho_r, rho_g, pot_g
TYPE(pw_env_type), POINTER :: pw_env_sub
TYPE(pw_poisson_type), POINTER :: poisson_env
REAL(KIND=dp) :: cutoff_old, relative_cutoff_old
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: e_cutoff_old
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(task_list_type), POINTER :: task_list_sub
CALL timeset(routineN, handle)
Expand Down Expand Up @@ -2624,26 +2624,45 @@ SUBROUTINE compute_2c_integrals(qs_env, eri_method, eri_param, para_env, para_en
END SUBROUTINE compute_2c_integrals
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
!> \param dft_control ...
!> \param e_cutoff_old ...
!> \param cutoff_old ...
!> \param relative_cutoff_old ...
!> \param para_env_sub ...
!> \param pw_env_sub ...
!> \param auxbas_pw_pool ...
!> \param poisson_env ...
!> \param task_list_sub ...
!> \param rho_r ...
!> \param rho_g ...
!> \param pot_g ...
!> \param psi_L ...
!> \param sab_orb_sub ...
! **************************************************************************************************
SUBROUTINE prepare_gpw(qs_env, dft_control, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, &
auxbas_pw_pool, poisson_env, task_list_sub, rho_r, rho_g, pot_g, psi_L, sab_orb_sub)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(dft_control_type), POINTER :: dft_control
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), &
INTENT(OUT) :: e_cutoff_old
REAL(KIND=dp), INTENT(OUT) :: cutoff_old, relative_cutoff_old
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), INTENT(OUT) :: e_cutoff_old
TYPE(cp_para_env_type), POINTER :: para_env_sub
TYPE(pw_env_type), POINTER :: pw_env_sub
TYPE(pw_p_type), INTENT(OUT) :: pot_g, rho_g, rho_r, psi_L
TYPE(pw_poisson_type), POINTER :: poisson_env
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(pw_poisson_type), POINTER :: poisson_env
TYPE(task_list_type), POINTER :: task_list_sub
TYPE(pw_p_type), INTENT(OUT) :: rho_r, rho_g, pot_g, psi_L
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
INTENT(IN), POINTER :: sab_orb_sub
CHARACTER(LEN=*), PARAMETER :: routineN = 'prepare_gpw', routineP = moduleN//':'//routineN
INTEGER :: handle, i_multigrid, n_multigrid
LOGICAL :: skip_load_balance_distributed
REAL(KIND=dp) :: progression_factor
INTEGER :: handle, i_multigrid, n_multigrid
LOGICAL :: skip_load_balance_distributed
REAL(KIND=dp) :: progression_factor
TYPE(qs_ks_env_type), POINTER :: ks_env
CALL timeset(routineN, handle)
Expand Down Expand Up @@ -2708,15 +2727,30 @@ SUBROUTINE prepare_gpw(qs_env, dft_control, e_cutoff_old, cutoff_old, relative_c
END SUBROUTINE prepare_gpw
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
!> \param e_cutoff_old ...
!> \param cutoff_old ...
!> \param relative_cutoff_old ...
!> \param pw_env_sub ...
!> \param task_list_sub ...
!> \param auxbas_pw_pool ...
!> \param rho_r ...
!> \param rho_g ...
!> \param pot_g ...
!> \param psi_L ...
! **************************************************************************************************
SUBROUTINE cleanup_gpw(qs_env, e_cutoff_old, cutoff_old, relative_cutoff_old, pw_env_sub, &
task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_L)
TYPE(qs_environment_type), POINTER :: qs_env
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), &
INTENT(IN) :: e_cutoff_old
REAL(KIND=dp), INTENT(IN) :: cutoff_old, relative_cutoff_old
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), INTENT(IN) :: e_cutoff_old
TYPE(pw_env_type), POINTER :: pw_env_sub
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(pw_p_type), INTENT(INOUT) :: pot_g, rho_g, rho_r, psi_L
TYPE(task_list_type), POINTER :: task_list_sub
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(pw_p_type), INTENT(INOUT) :: rho_r, rho_g, pot_g, psi_L
CHARACTER(LEN=*), PARAMETER :: routineN = 'cleanup_gpw', routineP = moduleN//':'//routineN
Expand Down
23 changes: 13 additions & 10 deletions src/mp2_ri_grad.F
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Original file line number Diff line number Diff line change
Expand Up @@ -50,7 +50,9 @@ MODULE mp2_ri_grad
mp2_eri_3c_integrate,&
mp2_eri_deallocate_forces,&
mp2_eri_force
USE mp2_integrals, ONLY: calc_potential_gpw, cleanup_gpw, prepare_gpw
USE mp2_integrals, ONLY: calc_potential_gpw,&
cleanup_gpw,&
prepare_gpw
USE mp2_types, ONLY: integ_mat_buffer_type,&
integ_mat_buffer_type_2D,&
mp2_type
Expand Down Expand Up @@ -168,8 +170,9 @@ SUBROUTINE calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, par
INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
LOGICAL :: alpha_beta, map_it_here, skip_shell, &
use_virial
REAL(KIND=dp) :: cutoff_old, e_hartree, eps_filter, factor, omega, &
pair_energy, rab2, total_rho, relative_cutoff_old
REAL(KIND=dp) :: cutoff_old, e_hartree, eps_filter, &
factor, omega, pair_energy, rab2, &
relative_cutoff_old, total_rho
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: e_cutoff_old, wf_vector
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: G_PQ_local, I_ab
REAL(KIND=dp), DIMENSION(3) :: force_a, force_b, ra, rab
Expand All @@ -186,22 +189,22 @@ SUBROUTINE calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, par
matrix_P_munu_local
TYPE(dbcsr_type), POINTER :: mo_coeff_o, mo_coeff_o_beta, mo_coeff_v, &
mo_coeff_v_beta
TYPE(dft_control_type), POINTER :: dft_control
TYPE(gto_basis_set_type), POINTER :: basis_set_a
TYPE(mp2_eri_force), ALLOCATABLE, DIMENSION(:) :: force_2c, force_3c_aux, force_3c_orb_mu, &
force_3c_orb_nu
TYPE(pw_p_type) :: dvg(3), psi_L, psi_L_beta, temp_pw_g
TYPE(pw_env_type), POINTER :: pw_env_sub
TYPE(pw_p_type) :: dvg(3), pot_g, psi_L, psi_L_beta, rho_g, &
rho_r, temp_pw_g
TYPE(pw_poisson_type), POINTER :: poisson_env
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(qs_force_type), DIMENSION(:), POINTER :: force
TYPE(qs_ks_env_type), POINTER :: ks_env
TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
POINTER :: rs_descs
TYPE(realspace_grid_p_type), DIMENSION(:), POINTER :: rs_v
TYPE(virial_type), POINTER :: virial
TYPE(dft_control_type), POINTER :: dft_control
TYPE(pw_p_type) :: rho_r, rho_g, pot_g
TYPE(pw_env_type), POINTER :: pw_env_sub
TYPE(pw_poisson_type), POINTER :: poisson_env
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(task_list_type), POINTER :: task_list_sub
TYPE(virial_type), POINTER :: virial

CALL timeset(routineN, handle)

Expand Down

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