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Reorder modules related to MPI (#2647)
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@fstein93
fstein93 committed Mar 3, 2023
1 parent afe0d05 commit 4db06f0
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Showing 425 changed files with 2,805 additions and 2,726 deletions.
10 changes: 5 additions & 5 deletions src/admm_methods.F
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Original file line number Diff line number Diff line change
Expand Up @@ -48,7 +48,6 @@ MODULE admm_methods
cp_print_key_finished_output,&
cp_print_key_should_output,&
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, &
dbcsr_dot, dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
Expand All @@ -65,6 +64,7 @@ MODULE admm_methods
section_vals_val_get
USE kinds, ONLY: default_string_length,&
dp
USE message_passing, ONLY: mp_para_env_type
USE parallel_gemm_api, ONLY: parallel_gemm
USE pw_types, ONLY: pw_type
USE qs_collocate_density, ONLY: calculate_rho_elec
Expand Down Expand Up @@ -127,12 +127,12 @@ SUBROUTINE admm_mo_calc_rho_aux(qs_env)
LOGICAL :: gapw, s_mstruct_changed
REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r_aux
TYPE(admm_type), POINTER :: admm_env
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_s_aux_fit, &
matrix_s_aux_fit_vs_orb, rho_ao, &
rho_ao_aux
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(qs_ks_env_type), POINTER :: ks_env
TYPE(qs_rho_type), POINTER :: rho, rho_aux_fit
Expand Down Expand Up @@ -1237,7 +1237,6 @@ SUBROUTINE merge_ks_matrix_none(qs_env)
REAL(KIND=dp) :: ener_k(2), ener_x(2), ener_x1(2), &
gsi_square, trace_tmp, trace_tmp_two
TYPE(admm_type), POINTER :: admm_env
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_ks_aux_fit, &
matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_s, matrix_s_aux_fit, rho_ao, &
Expand All @@ -1246,6 +1245,7 @@ SUBROUTINE merge_ks_matrix_none(qs_env)
matrix_ks_aux_fit_admms_tmp, &
matrix_TtsT
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(qs_energy_type), POINTER :: energy
TYPE(qs_rho_type), POINTER :: rho, rho_aux_fit
Expand Down Expand Up @@ -1500,11 +1500,11 @@ SUBROUTINE calc_spin_dep_aux_exch_ener(qs_env, admm_env, ener_k_ispin, ener_x_is
REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
TYPE(admm_gapw_type), POINTER :: admm_gapw_env
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_aux_fit_hfx, rho_ao_aux, &
rho_ao_aux_buffer
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(qs_ks_env_type), POINTER :: ks_env
Expand Down Expand Up @@ -2017,14 +2017,14 @@ SUBROUTINE calc_mixed_overlap_force(qs_env)
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_fm_type), POINTER :: mo_coeff
TYPE(cp_logger_type), POINTER :: logger
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_s_aux_fit, &
matrix_s_aux_fit_vs_orb, rho_ao, &
rho_ao_aux
TYPE(dbcsr_type), POINTER :: matrix_rho_aux_desymm_tmp, matrix_w_q, &
matrix_w_s
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_orb
TYPE(qs_energy_type), POINTER :: energy
Expand Down
4 changes: 2 additions & 2 deletions src/admm_types.F
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Original file line number Diff line number Diff line change
Expand Up @@ -25,14 +25,14 @@ MODULE admm_types
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_release,&
cp_fm_type
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_p_type
USE input_constants, ONLY: do_admm_blocked_projection,&
do_admm_blocking_purify_full,&
do_admm_charge_constrained_projection
USE input_section_types, ONLY: section_vals_release,&
section_vals_type
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_para_env_type
USE qs_kind_types, ONLY: deallocate_qs_kind_set,&
qs_kind_type
USE qs_local_rho_types, ONLY: local_rho_set_release,&
Expand Down Expand Up @@ -204,7 +204,7 @@ SUBROUTINE admm_env_create(admm_env, admm_control, mos, para_env, natoms, nao_au
TYPE(admm_type), POINTER :: admm_env
TYPE(admm_control_type), POINTER :: admm_control
TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(mp_para_env_type), POINTER :: para_env
INTEGER, INTENT(IN) :: natoms, nao_aux_fit
INTEGER :: i, iatom, iblock, ispin, j, jatom, &
Expand Down
10 changes: 5 additions & 5 deletions src/almo_scf.F
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Original file line number Diff line number Diff line change
Expand Up @@ -53,8 +53,6 @@ MODULE almo_scf
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE cp_para_env, ONLY: cp_para_env_release
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_add_on_diag, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_create, &
dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, &
Expand All @@ -79,7 +77,9 @@ MODULE almo_scf
USE kinds, ONLY: default_path_length,&
dp
USE mathlib, ONLY: binomial
USE message_passing, ONLY: mp_comm_type
USE message_passing, ONLY: mp_comm_type,&
mp_para_env_release,&
mp_para_env_type
USE molecule_types, ONLY: get_molecule_set_info,&
molecule_type
USE mscfg_types, ONLY: get_matrix_from_submatrices,&
Expand Down Expand Up @@ -530,11 +530,11 @@ SUBROUTINE almo_scf_initial_guess(qs_env, almo_scf_env)
REAL(KIND=dp) :: alpha, cs_pos, energy, kTS_sum
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_logger_type), POINTER :: logger
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(dbcsr_distribution_type) :: dist
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
TYPE(dft_control_type), POINTER :: dft_control
TYPE(molecular_scf_guess_env_type), POINTER :: mscfg_env
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(qs_rho_type), POINTER :: rho
Expand Down Expand Up @@ -2849,7 +2849,7 @@ SUBROUTINE almo_scf_clean_up(almo_scf_env)
DEALLOCATE (almo_scf_env%domain_index_of_ao_block)
DEALLOCATE (almo_scf_env%domain_index_of_mo_block)
CALL cp_para_env_release(almo_scf_env%para_env)
CALL mp_para_env_release(almo_scf_env%para_env)
CALL cp_blacs_env_release(almo_scf_env%blacs_env)
CALL timestop(handle)
Expand Down
6 changes: 3 additions & 3 deletions src/almo_scf_methods.F
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Original file line number Diff line number Diff line change
Expand Up @@ -24,7 +24,6 @@ MODULE almo_scf_methods
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, &
dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_frobenius_norm, &
Expand Down Expand Up @@ -55,7 +54,8 @@ MODULE almo_scf_methods
matrix_sqrt_Newton_Schulz
USE kinds, ONLY: dp
USE mathlib, ONLY: binomial
USE message_passing, ONLY: mp_comm_type
USE message_passing, ONLY: mp_comm_type,&
mp_para_env_type
USE util, ONLY: sort
#include "./base/base_uses.f90"

Expand Down Expand Up @@ -1637,7 +1637,7 @@ SUBROUTINE almo_scf_t_to_proj(t, p, eps_filter, orthog_orbs, nocc_of_domain, s,
TYPE(dbcsr_type), INTENT(INOUT), OPTIONAL :: sigma, sigma_inv
LOGICAL, INTENT(IN), OPTIONAL :: use_guess, smear
INTEGER, INTENT(IN), OPTIONAL :: algorithm
TYPE(cp_para_env_type), OPTIONAL, POINTER :: para_env
TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
REAL(KIND=dp), INTENT(IN), OPTIONAL :: eps_lanczos
INTEGER, INTENT(IN), OPTIONAL :: max_iter_lanczos, inverse_accelerator
Expand Down
10 changes: 5 additions & 5 deletions src/almo_scf_optimizer.F
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Original file line number Diff line number Diff line change
Expand Up @@ -50,7 +50,6 @@ MODULE almo_scf_optimizer
cp_to_string
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE ct_methods, ONLY: analytic_line_search,&
ct_step_execute,&
diagonalize_diagonal_blocks
Expand Down Expand Up @@ -93,7 +92,8 @@ MODULE almo_scf_optimizer
USE kinds, ONLY: dp
USE machine, ONLY: m_flush,&
m_walltime
USE message_passing, ONLY: mp_comm_type
USE message_passing, ONLY: mp_comm_type,&
mp_para_env_type
USE particle_methods, ONLY: get_particle_set
USE particle_types, ONLY: particle_type
USE qs_energy_types, ONLY: qs_energy_type
Expand Down Expand Up @@ -6974,7 +6974,7 @@ SUBROUTINE compute_preconditioner(domain_prec_out, m_prec_out, m_ks, m_s, &
TYPE(dbcsr_type), INTENT(IN) :: m_siginv, m_quench_t, m_FTsiginv, &
m_siginvTFTsiginv, m_ST
TYPE(dbcsr_type), INTENT(INOUT), OPTIONAL :: m_STsiginv_out, m_s_vv_out, m_f_vv_out
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(cp_blacs_env_type), POINTER :: blacs_env
INTEGER, DIMENSION(:), INTENT(IN) :: nocc_of_domain
TYPE(domain_submatrix_type), DIMENSION(:), &
Expand Down Expand Up @@ -7465,7 +7465,7 @@ SUBROUTINE newton_grad_to_step(optimizer, m_grad, m_delta, m_s, m_ks, &
TYPE(domain_map_type), DIMENSION(:), INTENT(IN) :: domain_map
INTEGER, DIMENSION(:), INTENT(IN) :: cpu_of_domain
INTEGER, DIMENSION(:, :), INTENT(IN) :: nocc_of_domain
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(cp_blacs_env_type), POINTER :: blacs_env
REAL(KIND=dp), INTENT(IN) :: eps_filter
LOGICAL, INTENT(IN) :: optimize_theta, penalty_occ_vol, &
Expand Down Expand Up @@ -8330,7 +8330,7 @@ SUBROUTINE hessian_diag_apply(matrix_grad, matrix_step, matrix_S_ao, &
penalty_occ_vol_pf2, spin_factor, &
eps_zero
TYPE(dbcsr_type), INTENT(IN) :: m_s
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(cp_blacs_env_type), POINTER :: blacs_env
CHARACTER(len=*), PARAMETER :: routineN = 'hessian_diag_apply'
Expand Down
4 changes: 2 additions & 2 deletions src/almo_scf_types.F
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,6 @@
! **************************************************************************************************
MODULE almo_scf_types
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_release,&
dbcsr_type
USE domain_submatrix_types, ONLY: domain_map_type,&
Expand All @@ -25,6 +24,7 @@ MODULE almo_scf_types
trustr_cauchy, trustr_dogleg, trustr_steihaug, xalmo_prec_domain, xalmo_prec_full, &
xalmo_prec_zero
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_para_env_type
#include "./base/base_uses.f90"

IMPLICIT NONE
Expand Down Expand Up @@ -103,7 +103,7 @@ MODULE almo_scf_types
! the structure contains general info about the system
TYPE almo_scf_env_type

TYPE(cp_para_env_type), POINTER :: para_env
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(cp_blacs_env_type), POINTER :: blacs_env

INTEGER :: nspins, nelectrons_total, naos
Expand Down
2 changes: 1 addition & 1 deletion src/aobasis/PACKAGE
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
{
"description": "routines defining and dealing with atomic orbitals on a low level",
"archive": "libcp2kao",
"requires": ["../common", "../input", "../base"],
"requires": ["../common", "../input", "../base", "../mpiwrap"],
}
6 changes: 3 additions & 3 deletions src/aobasis/basis_set_types.F
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Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,6 @@ MODULE basis_set_types
cite_reference
USE cp_linked_list_input, ONLY: cp_sll_val_next,&
cp_sll_val_type
USE cp_para_types, ONLY: cp_para_env_type
USE cp_parser_methods, ONLY: parser_get_object,&
parser_search_string
USE cp_parser_types, ONLY: cp_parser_type,&
Expand All @@ -36,6 +35,7 @@ MODULE basis_set_types
USE mathconstants, ONLY: dfac,&
pi
USE memory_utilities, ONLY: reallocate
USE message_passing, ONLY: mp_para_env_type
USE orbital_pointers, ONLY: coset,&
indco,&
init_orbital_pointers,&
Expand Down Expand Up @@ -1199,7 +1199,7 @@ SUBROUTINE read_gto_basis_set1(element_symbol, basis_set_name, gto_basis_set, &

CHARACTER(LEN=*), INTENT(IN) :: element_symbol, basis_set_name
TYPE(gto_basis_set_type), POINTER :: gto_basis_set
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(section_vals_type), POINTER :: dft_section

CHARACTER(LEN=240) :: line
Expand Down Expand Up @@ -2198,7 +2198,7 @@ SUBROUTINE read_sto_basis_set(element_symbol, basis_set_name, sto_basis_set, par

CHARACTER(LEN=*), INTENT(IN) :: element_symbol, basis_set_name
TYPE(sto_basis_set_type), POINTER :: sto_basis_set
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(section_vals_type), POINTER :: dft_section

CHARACTER(LEN=10) :: nlsym
Expand Down

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