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Fix implicit calls to OMP_LIB

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svn-origin-rev: 15225
This commit is contained in:
Ole Schütt 2015-04-08 17:47:56 +00:00
parent ebf6ff1c26
commit 2eace85a4f
14 changed files with 216 additions and 280 deletions
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5
src/core_ppl.F
View file

@ -43,6 +43,9 @@ MODULE core_ppl
timestop
USE virial_methods, ONLY: virial_pair_force
USE virial_types, ONLY: virial_type
!$ USE OMP_LIB
#include "./common/cp_common_uses.f90"
IMPLICIT NONE
@ -135,8 +138,6 @@ CONTAINS
TYPE(neighbor_list_iterator_p_type), &
DIMENSION(:), POINTER :: ap_iterator, nl_iterator
!$ INTEGER :: omp_get_thread_num, omp_get_max_threads
failure = .FALSE.
IF (calculate_forces) THEN
CALL timeset(routineN//"_forces",handle)

5
src/core_ppnl.F
View file

@ -45,6 +45,9 @@ MODULE core_ppnl
timestop
USE virial_methods, ONLY: virial_pair_force
USE virial_types, ONLY: virial_type
!$ USE OMP_LIB
#include "./common/cp_common_uses.f90"
IMPLICIT NONE
@ -139,8 +142,6 @@ CONTAINS
TYPE(sap_int_type), DIMENSION(:), &
POINTER :: sap_int
!$ INTEGER :: omp_get_thread_num, omp_get_max_threads
failure = .FALSE.
IF (calculate_forces) THEN
CALL timeset(routineN//"_forces",handle)

224
src/hfx_derivatives.F
View file

@ -74,6 +74,9 @@ MODULE hfx_derivatives
timestop
USE util, ONLY: sort
USE virial_types, ONLY: virial_type
!$ USE OMP_LIB
#include "./common/cp_common_uses.f90"
IMPLICIT NONE
@ -123,151 +126,124 @@ MODULE hfx_derivatives
CHARACTER(LEN=*), PARAMETER :: routineN = 'derivatives_four_center', &
routineP = moduleN//':'//routineN
INTEGER :: bin, coord, forces_map(4,2), handle, handle_bin, handle_getP, &
handle_load, handle_main, i, i_atom, i_thread, iatom, ikind, iset, &
j_atom, jatom, jkind, jset, k_atom, katom, kkind, kset, l_atom, latom, &
lkind, lset, max_am, max_set, my_bin_size, n_threads, natom, ncob, &
ncos_max, nseta, nsetb, nspins, sgfb, stat
INTEGER(int_8) :: my_current_counter, &
my_istart, n_processes, ncpu
INTEGER :: atomic_offset_ac, atomic_offset_ad, atomic_offset_bc, &
atomic_offset_bd, bin, bits_max_val, buffer_left, buffer_size, &
buffer_start, cache_size, coord, current_counter, forces_map(4,2), &
handle, handle_bin, handle_getP, handle_load, handle_main, i, i_atom, &
i_list_ij, i_list_kl, i_set_list_ij, i_set_list_ij_start, &
i_set_list_ij_stop, i_set_list_kl, i_set_list_kl_start, &
i_set_list_kl_stop, i_thread, iatom, iatom_block, iatom_end, &
iatom_start, ikind, iset, iw, j, j_atom, jatom, jatom_block, jatom_end, &
jatom_start, jkind, jset, k, k_atom, katom, katom_block, katom_end, &
katom_start
INTEGER :: kind_kind_idx, kkind, kset, l_atom, l_max, latom, latom_block, &
latom_end, latom_start, lkind, lset, max_am, max_pgf, max_set, &
my_bin_id, my_bin_size, my_thread_id, n_threads, natom, nbits, ncob, &
ncos_max, nints, nkind, nneighbors, nseta, nsetb, nsgf_max, nspins, &
sgfb, shm_task_counter, shm_total_bins, sphi_a_u1, sphi_a_u2, &
sphi_a_u3, sphi_b_u1, sphi_b_u2, sphi_b_u3, sphi_c_u1, sphi_c_u2, &
sphi_c_u3, sphi_d_u1, sphi_d_u2, sphi_d_u3, stat, swap_id, unit_id
INTEGER(int_8) :: atom_block, counter, estimate_to_store_int, &
max_val_memory, mem_compression_counter, mem_eris, mem_max_val, &
my_current_counter, my_istart, n_processes, nblocks, ncpu, &
neris_incore, neris_onthefly, neris_tmp, neris_total, nprim_ints, &
shm_neris_incore, shm_neris_onthefly, shm_neris_total, shm_nprim_ints, &
shm_stor_count_max_val, shm_storage_counter_integrals, &
stor_count_max_val, storage_counter_integrals, tmp_block, tmp_i8(6)
INTEGER(int_8), ALLOCATABLE, &
DIMENSION(:) :: tmp_task_list_cost
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of, &
last_sgf_global
last_sgf_global, nimages, &
tmp_index
INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, lc_max, &
lc_min, ld_max, ld_min, npgfa, npgfb, npgfc, npgfd, nsgfa, nsgfb, &
nsgfc, nsgfd
INTEGER, DIMENSION(:, :), POINTER :: first_sgfb
LOGICAL :: do_periodic, failure, &
screen_pmat_forces
nsgfc, nsgfd, shm_block_offset
INTEGER, DIMENSION(:, :), POINTER :: first_sgfb, nsgfl_a, nsgfl_b, &
nsgfl_c, nsgfl_d, offset_ac_set, offset_ad_set, offset_bc_set, &
offset_bd_set, shm_atomic_block_offset
INTEGER, DIMENSION(:, :), POINTER, SAVE :: shm_is_assoc_atomic_block
INTEGER, DIMENSION(:, :, :, :), POINTER :: shm_set_offset
INTEGER, SAVE :: shm_number_of_p_entries
LOGICAL :: bins_left, buffer_overflow, do_dynamic_load_balancing, do_it, &
do_periodic, do_print_load_balance_info, failure, is_anti_symmetric, &
screen_pmat_forces, treat_forces_in_core, use_disk_storage, &
with_mp2_density
LOGICAL, DIMENSION(:, :), POINTER :: shm_atomic_pair_list
REAL(dp) :: bintime_start, bintime_stop, cartesian_estimate, &
cartesian_estimate_virial, eps_schwarz, fac, hf_fraction, &
max_contraction_val, max_val1, max_val2, my_adiabatic_rescale_factor, &
pmax_entry, ra(3), rb(3), rc(3), rd(3), spherical_estimate_virial, &
symm_fac
cartesian_estimate_virial, compression_factor, eps_schwarz, &
eps_storage, fac, hf_fraction, ln_10, log10_eps_schwarz, log10_pmax, &
log_2, max_contraction_val, max_val1, max_val2, max_val2_set, &
my_adiabatic_rescale_factor, pmax_atom, pmax_blocks, pmax_entry, &
pmax_tmp, ra(3), rab2, rb(3), rc(3), rcd2, rd(3), spherical_estimate, &
spherical_estimate_virial, symm_fac, tmp_virial(3,3)
REAL(dp), ALLOCATABLE, DIMENSION(:) :: ede_buffer1, ede_buffer2, &
ede_primitives_tmp, ede_primitives_tmp_virial, ede_work, ede_work2, &
ede_work2_virial, ede_work_forces, ede_work_virial, pac_buf, &
pac_buf_beta, pac_buf_mp2, pad_buf, pad_buf_beta, pad_buf_mp2, pbc_buf, &
pbc_buf_beta, pbc_buf_mp2, pbd_buf, pbd_buf_beta, pbd_buf_mp2
REAL(dp), ALLOCATABLE, DIMENSION(:), &
TARGET :: primitive_forces
TARGET :: primitive_forces, &
primitive_forces_virial
REAL(dp), DIMENSION(:), POINTER :: full_density, &
full_density_beta, &
full_density_mp2, T2
REAL(dp), DIMENSION(:, :), POINTER :: max_contraction, sphi_b, &
zeta, zetb, zetc, zetd
REAL(dp), DIMENSION(:, :), POINTER :: max_contraction, ptr_p_1, ptr_p_2, &
ptr_p_3, ptr_p_4, shm_pmax_atom, shm_pmax_block, sphi_b, zeta, zetb, &
zetc, zetd
REAL(dp), DIMENSION(:, :, :), POINTER :: sphi_a_ext_set, &
sphi_b_ext_set, &
sphi_c_ext_set, sphi_d_ext_set
REAL(dp), DIMENSION(:, :, :, :), POINTER :: sphi_a_ext, sphi_b_ext, &
sphi_c_ext, sphi_d_ext
REAL(KIND=dp) :: coeffs_kind_max0
TYPE(admm_type), POINTER :: admm_env
TYPE(atomic_kind_type), DIMENSION(:), &
POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: cell
TYPE(cp_dbcsr_p_type), DIMENSION(:), &
POINTER :: rho_ao_mp2
TYPE(cp_logger_type), POINTER :: logger
TYPE(dft_control_type), POINTER :: dft_control
TYPE(hfx_basis_info_type), POINTER :: basis_info
TYPE(hfx_basis_type), DIMENSION(:), &
POINTER :: basis_parameter
TYPE(hfx_general_type) :: general_parameter
TYPE(hfx_load_balance_type), POINTER :: load_balance_parameter
TYPE(hfx_potential_type) :: potential_parameter
TYPE(hfx_screening_type) :: screening_parameter
TYPE(hfx_type), POINTER :: actual_x_data
TYPE(particle_type), DIMENSION(:), &
POINTER :: particle_set
TYPE(qs_force_type), DIMENSION(:), &
POINTER :: force
!$ INTEGER :: omp_get_max_threads,omp_get_thread_num
INTEGER, SAVE :: shm_number_of_p_entries
INTEGER, DIMENSION(:,:), POINTER, SAVE :: shm_is_assoc_atomic_block
INTEGER :: nkind, l_max
TYPE(cell_type), POINTER :: cell
INTEGER :: unit_id
TYPE(hfx_screen_coeff_type), &
DIMENSION(:,:,:,:,:,:), POINTER :: screen_coeffs_pgf, radii_pgf
TYPE(hfx_screen_coeff_type), &
DIMENSION(:,:,:,:), POINTER :: screen_coeffs_set
TYPE(hfx_screen_coeff_type), &
DIMENSION(:,:), POINTER :: screen_coeffs_kind, tmp_R_1, tmp_R_2, tmp_screen_pgf1, tmp_screen_pgf2
REAL(dp) :: ln_10, rab2, rcd2, log10_eps_schwarz,&
log10_pmax, max_val2_set, log_2
INTEGER :: nsgf_max
REAL(dp), DIMENSION(:), ALLOCATABLE :: pbd_buf, pbc_buf, pad_buf, pac_buf, &
pbd_buf_mp2, pbc_buf_mp2, pad_buf_mp2, pac_buf_mp2, &
pbd_buf_beta, pbc_buf_beta, pad_buf_beta, pac_buf_beta
INTEGER(int_8) :: atom_block, tmp_block, nblocks
INTEGER :: iatom_block, jatom_block, katom_block, latom_block
INTEGER :: i_list_ij,i_list_kl, &
i_set_list_ij, i_set_list_ij_start, i_set_list_ij_stop,&
i_set_list_kl, i_set_list_kl_start, i_set_list_kl_stop
TYPE(pair_list_type) :: list_ij, list_kl
REAL(KIND=dp) :: coeffs_kind_max0
TYPE(pair_set_list_type), DIMENSION(:), ALLOCATABLE :: set_list_ij, set_list_kl
TYPE(hfx_p_kind), DIMENSION(:), POINTER :: shm_initial_p
REAL(dp) :: pmax_tmp
INTEGER :: kind_kind_idx, swap_id
REAL(dp), DIMENSION(:,:), POINTER :: ptr_p_1, ptr_p_2, ptr_p_3, ptr_p_4, shm_pmax_block
INTEGER, DIMENSION(:), POINTER :: shm_block_offset
INTEGER, DIMENSION(:,:), POINTER :: shm_atomic_block_offset
INTEGER, DIMENSION(:,:,:,:), POINTER :: shm_set_offset
INTEGER :: atomic_offset_bd, atomic_offset_bc, atomic_offset_ad, &
atomic_offset_ac, nneighbors, max_pgf
INTEGER, DIMENSION(:,:), POINTER :: offset_bd_set, offset_bc_set, offset_ad_set, offset_ac_set
TYPE(hfx_pgf_list), DIMENSION(:), &
ALLOCATABLE :: pgf_list_ij, pgf_list_kl
TYPE(hfx_pgf_product_list), DIMENSION(:), &
ALLOCATABLE :: pgf_product_list
REAL(dp), DIMENSION(:,:,:,:), POINTER &
:: sphi_a_ext, sphi_b_ext, sphi_c_ext, sphi_d_ext
REAL(dp), DIMENSION(:,:,:), POINTER &
:: sphi_a_ext_set, sphi_b_ext_set, sphi_c_ext_set, sphi_d_ext_set
INTEGER, DIMENSION(:, :), POINTER :: nsgfl_a, nsgfl_b, &
nsgfl_c, nsgfl_d
REAL(dp), DIMENSION(:), ALLOCATABLE :: ede_work, ede_work2, ede_work_forces, &
ede_buffer1, ede_buffer2, &
ede_primitives_tmp
TYPE(lib_deriv) :: private_deriv
LOGICAL :: do_dynamic_load_balancing, bins_left, do_it
TYPE(hfx_distribution), POINTER :: distribution_forces
INTEGER :: shm_total_bins, shm_task_counter, my_thread_id, my_bin_id
TYPE(hfx_task_list_type), DIMENSION(:), &
POINTER :: shm_task_list, tmp_task_list
INTEGER(int_8), DIMENSION(:), &
ALLOCATABLE :: tmp_task_list_cost
INTEGER, DIMENSION(:), ALLOCATABLE :: tmp_index
INTEGER, DIMENSION(:), ALLOCATABLE :: nimages
INTEGER :: sphi_d_u1,sphi_d_u2,sphi_d_u3
INTEGER :: sphi_c_u1,sphi_c_u2,sphi_c_u3
INTEGER :: sphi_b_u1,sphi_b_u2,sphi_b_u3
INTEGER :: sphi_a_u1,sphi_a_u2,sphi_a_u3
INTEGER :: iatom_start, iatom_end, jatom_start, jatom_end, katom_start,&
katom_end, latom_start, latom_end
TYPE(hfx_cache_type), DIMENSION(:), &
POINTER :: integral_caches
TYPE(hfx_cache_type), POINTER :: maxval_cache
TYPE(hfx_container_type), DIMENSION(:), &
POINTER :: integral_containers
TYPE(hfx_container_type), POINTER :: maxval_container
INTEGER :: cache_size, bits_max_val, current_counter, nints, &
nbits, buffer_left, buffer_start, buffer_size, iw
TYPE(hfx_distribution), POINTER :: distribution_forces
TYPE(hfx_general_type) :: general_parameter
TYPE(hfx_load_balance_type), POINTER :: load_balance_parameter
TYPE(hfx_memory_type), POINTER :: memory_parameter
INTEGER(int_8) :: mem_compression_counter, counter, neris_onthefly, &
estimate_to_store_int, neris_total, nprim_ints, neris_tmp,&
max_val_memory, neris_incore
LOGICAL :: buffer_overflow, use_disk_storage
REAL(dp) :: spherical_estimate, eps_storage
INTEGER(int_8) :: shm_neris_total, shm_neris_onthefly, &
shm_storage_counter_integrals, shm_neris_incore, &
shm_stor_count_max_val,&
tmp_i8(6), mem_eris, mem_max_val, shm_nprim_ints, stor_count_max_val,&
storage_counter_integrals
REAL(dp) :: compression_factor
TYPE(cp_logger_type), POINTER :: logger
LOGICAL :: treat_forces_in_core
REAL(dp), DIMENSION(:,:), POINTER :: shm_pmax_atom
TYPE(cp_dbcsr_p_type), POINTER, DIMENSION(:) :: rho_ao_mp2
REAL(dp), DIMENSION(:), ALLOCATABLE :: ede_work_virial, ede_work2_virial,&
ede_primitives_tmp_virial
REAL(dp), ALLOCATABLE, DIMENSION(:), &
TARGET :: primitive_forces_virial
TYPE(hfx_p_kind), DIMENSION(:), POINTER :: shm_initial_p
TYPE(hfx_pgf_list), ALLOCATABLE, &
DIMENSION(:) :: pgf_list_ij, pgf_list_kl
TYPE(hfx_pgf_product_list), &
ALLOCATABLE, DIMENSION(:) :: pgf_product_list
TYPE(hfx_potential_type) :: potential_parameter
TYPE(hfx_screen_coeff_type), &
DIMENSION(:, :), POINTER :: screen_coeffs_kind, tmp_R_1, &
tmp_R_2, tmp_screen_pgf1, &
tmp_screen_pgf2
TYPE(hfx_screen_coeff_type), &
DIMENSION(:, :, :, :), POINTER :: screen_coeffs_set
TYPE(hfx_screen_coeff_type), &
DIMENSION(:, :, :, :, :, :), POINTER :: radii_pgf, screen_coeffs_pgf
TYPE(hfx_screening_type) :: screening_parameter
TYPE(hfx_task_list_type), DIMENSION(:), &
POINTER :: shm_task_list, tmp_task_list
TYPE(hfx_type), POINTER :: actual_x_data
TYPE(lib_deriv) :: private_deriv
TYPE(pair_list_type) :: list_ij, list_kl
TYPE(pair_set_list_type), ALLOCATABLE, &
DIMENSION(:) :: set_list_ij, set_list_kl
TYPE(particle_type), DIMENSION(:), &
POINTER :: particle_set
TYPE(qs_force_type), DIMENSION(:), &
POINTER :: force
TYPE(virial_type), POINTER :: virial
REAL(dp) :: tmp_virial(3,3), pmax_blocks, pmax_atom
INTEGER :: k,j
LOGICAL, DIMENSION(:,:), POINTER :: shm_atomic_pair_list
LOGICAL :: do_print_load_balance_info
LOGICAL :: with_mp2_density, is_anti_symmetric
TYPE(dft_control_type), &
POINTER :: dft_control
TYPE(admm_type), POINTER :: admm_env
NULLIFY(dft_control, admm_env)

190
src/hfx_energy_potential.F
View file

@ -87,6 +87,9 @@ MODULE hfx_energy_potential
USE timings, ONLY: timeset,&
timestop
USE util, ONLY: sort
!$ USE OMP_LIB
#include "./common/cp_common_uses.f90"
IMPLICIT NONE
@ -146,6 +149,7 @@ MODULE hfx_energy_potential
CHARACTER(LEN=*), PARAMETER :: routineN = 'integrate_four_center', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=512) :: error_msg
INTEGER :: act_atomic_block_offset, act_set_offset, atomic_offset_ac, &
atomic_offset_ad, atomic_offset_bc, atomic_offset_bd, bin, &
bits_max_val, buffer_left, buffer_size, buffer_start, cache_size, &
@ -153,39 +157,75 @@ MODULE hfx_energy_potential
handle_load, handle_main, i, i_list_ij, i_list_kl, i_set_list_ij, &
i_set_list_ij_start, i_set_list_ij_stop, i_set_list_kl, &
i_set_list_kl_start, i_set_list_kl_stop, i_thread, iatom, iatom_block, &
ikind, iset, iw, j, jatom, jatom_block, jkind, jset, katom, &
katom_block, kind_kind_idx, kkind, kset, l_max, latom, latom_block, &
lkind, lset, ma
INTEGER :: max_am, max_pgf, max_set, mb, my_bin_size, n_threads, natom, &
nbits, ncob, ncos_max, nints, nkind, nneighbors, nseta, nsetb, &
nsgf_max, nspins, pa, sgfb, stat, swap_id, unit_id
INTEGER(int_8) :: estimate_to_store_int, mem_compression_counter, &
mem_compression_counter_disk, mem_eris, mem_eris_disk, mem_max_val, &
my_current_counter, my_istart, n_processes, ncpu, neris_disk, &
neris_incore, neris_onthefly, neris_total, shm_mem_compression_counter, &
stor_count_int_disk, stor_count_max_val, storage_counter_integrals
INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of, last_sgf_global
iatom_end, iatom_start, ikind, iset, iw, j, jatom, jatom_block, &
jatom_end, jatom_start, jkind, jset, katom, katom_block, katom_end, &
katom_start
INTEGER :: kind_kind_idx, kkind, kset, l_max, latom, latom_block, &
latom_end, latom_start, lkind, lset, ma, max_am, max_pgf, max_set, mb, &
my_bin_id, my_bin_size, my_thread_id, n_threads, natom, nbits, ncob, &
ncos_max, nints, nkind, nneighbors, nseta, nsetb, nsgf_max, nspins, pa, &
sgfb, shm_task_counter, shm_total_bins, sphi_a_u1, sphi_a_u2, &
sphi_a_u3, sphi_b_u1, sphi_b_u2, sphi_b_u3, sphi_c_u1, sphi_c_u2, &
sphi_c_u3, sphi_d_u1, sphi_d_u2, sphi_d_u3, stat, swap_id, unit_id
INTEGER(int_8) :: atom_block, counter, estimate_to_store_int, &
max_val_memory, mb_size_buffers, mb_size_f, mb_size_p, &
mem_compression_counter, mem_compression_counter_disk, mem_eris, &
mem_eris_disk, mem_max_val, memsize_after, memsize_before, &
my_current_counter, my_istart, n_processes, nblocks, ncpu, neris_disk, &
neris_incore, neris_onthefly, neris_tmp, neris_total, nprim_ints, &
shm_mem_compression_counter, shm_neris_disk, shm_neris_incore, &
shm_neris_onthefly, shm_neris_total, shm_nprim_ints, &
shm_stor_count_int_disk, shm_stor_count_max_val, &
shm_storage_counter_integrals, stor_count_int_disk
INTEGER(int_8) :: stor_count_max_val, storage_counter_integrals, &
subtr_size_mb, tmp_block, tmp_i8(8)
INTEGER(int_8), ALLOCATABLE, &
DIMENSION(:) :: tmp_task_list_cost
INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of, last_sgf_global, &
nimages, tmp_index
INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, lc_max, &
lc_min, ld_max, ld_min, npgfa, npgfb, npgfc, npgfd, nsgfa, nsgfb, &
nsgfc, nsgfd
INTEGER, DIMENSION(:, :), POINTER :: first_sgfb, nsgfl_a, nsgfl_b, &
nsgfl_c, nsgfl_d
LOGICAL :: buffer_overflow, &
do_p_screening, do_periodic, &
failure, my_do_exx
REAL(dp) :: bintime_start, bintime_stop, cartesian_estimate, &
compression_factor, compression_factor_disk, ene_x_aa, ene_x_bb, &
eps_schwarz, eps_storage, fac, hf_fraction, max_contraction_val, &
max_val1, max_val2, pmax_entry, ra(3), rb(3), rc(3), rd(3), &
nsgfc, nsgfd, shm_block_offset
INTEGER, DIMENSION(:, :), POINTER :: first_sgfb, nsgfl_a, nsgfl_b, &
nsgfl_c, nsgfl_d, offset_ac_set, offset_ad_set, offset_bc_set, &
offset_bd_set, shm_atomic_block_offset
INTEGER, DIMENSION(:, :), POINTER, SAVE :: shm_is_assoc_atomic_block
INTEGER, DIMENSION(:, :, :, :), POINTER :: shm_set_offset
INTEGER, SAVE :: shm_number_of_p_entries
LOGICAL :: bins_left, buffer_overflow, do_disk_storage, &
do_dynamic_load_balancing, do_it, do_p_screening, do_periodic, &
do_print_load_balance_info, failure, is_anti_symmetric, ks_fully_occ, &
my_do_exx, treat_lsd_in_core, use_disk_storage
LOGICAL, DIMENSION(:, :), POINTER :: shm_atomic_pair_list
REAL(dp) :: afac, bintime_start, bintime_stop, cartesian_estimate, &
compression_factor, compression_factor_disk, ene_x_aa, ene_x_aa_diag, &
ene_x_bb, ene_x_bb_diag, eps_schwarz, eps_storage, fac, hf_fraction, &
ln_10, log10_eps_schwarz, log10_pmax, max_contraction_val, max_val1, &
max_val2, max_val2_set, pmax_atom, pmax_blocks, pmax_entry, ra(3), &
rab2, rb(3), rc(3), rcd2, rd(3), screen_kind_ij, screen_kind_kl, &
spherical_estimate, symm_fac
REAL(dp), ALLOCATABLE, DIMENSION(:) :: primitive_integrals
REAL(dp), DIMENSION(:, :), POINTER :: max_contraction, sphi_b, &
zeta, zetb, zetc, zetd
REAL(dp), ALLOCATABLE, DIMENSION(:) :: ee_buffer1, ee_buffer2, &
ee_primitives_tmp, ee_work, ee_work2, kac_buf, kad_buf, kbc_buf, &
kbd_buf, pac_buf, pad_buf, pbc_buf, pbd_buf, primitive_integrals
REAL(dp), DIMENSION(:), POINTER :: full_density, &
full_density_beta, full_ks, &
full_ks_beta, p_work
REAL(dp), DIMENSION(:, :), POINTER :: max_contraction, ptr_p_1, ptr_p_2, &
ptr_p_3, ptr_p_4, shm_pmax_atom, shm_pmax_block, sphi_b, zeta, zetb, &
zetc, zetd
REAL(dp), DIMENSION(:, :, :), POINTER :: sphi_a_ext_set, &
sphi_b_ext_set, &
sphi_c_ext_set, sphi_d_ext_set
REAL(dp), DIMENSION(:, :, :, :), POINTER :: sphi_a_ext, sphi_b_ext, &
sphi_c_ext, sphi_d_ext
REAL(KIND=dp) :: coeffs_kind_max0
TYPE(atomic_kind_type), DIMENSION(:), &
POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: cell
TYPE(cp_dbcsr_p_type), DIMENSION(:), &
POINTER :: matrix_ks_aux_fit_hfx
TYPE(cp_logger_type), POINTER :: logger
TYPE(dft_control_type), POINTER :: dft_control
TYPE(hfx_basis_info_type), POINTER :: basis_info
TYPE(hfx_basis_type), DIMENSION(:), &
POINTER :: basis_parameter
@ -199,97 +239,37 @@ MODULE hfx_energy_potential
integral_containers_disk
TYPE(hfx_container_type), POINTER :: maxval_container, &
maxval_container_disk
TYPE(hfx_distribution), POINTER :: distribution_energy
TYPE(hfx_general_type) :: general_parameter
TYPE(hfx_load_balance_type), POINTER :: load_balance_parameter
TYPE(hfx_memory_type), POINTER :: memory_parameter
TYPE(hfx_p_kind), DIMENSION(:), POINTER :: shm_initial_p
TYPE(hfx_pgf_list), ALLOCATABLE, &
DIMENSION(:) :: pgf_list_ij, pgf_list_kl
TYPE(hfx_pgf_product_list), &
ALLOCATABLE, DIMENSION(:) :: pgf_product_list
TYPE(hfx_potential_type) :: potential_parameter
TYPE(hfx_screen_coeff_type), &
DIMENSION(:, :), POINTER :: screen_coeffs_kind, tmp_R_1, &
tmp_R_2, tmp_screen_pgf1, &
tmp_screen_pgf2
TYPE(hfx_screen_coeff_type), &
DIMENSION(:, :, :, :), POINTER :: screen_coeffs_set
TYPE(hfx_screen_coeff_type), &
DIMENSION(:, :, :, :, :, :), POINTER :: radii_pgf, screen_coeffs_pgf
TYPE(hfx_screening_type) :: screening_parameter
TYPE(hfx_task_list_type), DIMENSION(:), &
POINTER :: shm_task_list, tmp_task_list
TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
TYPE(hfx_type), POINTER :: actual_x_data, &
shm_master_x_data
TYPE(lib_int) :: private_lib
TYPE(pair_list_type) :: list_ij, list_kl
TYPE(pair_set_list_type), ALLOCATABLE, &
DIMENSION(:) :: set_list_ij, set_list_kl
TYPE(particle_type), DIMENSION(:), &
POINTER :: particle_set
!$ INTEGER :: omp_get_max_threads,omp_get_thread_num
INTEGER, SAVE :: shm_number_of_p_entries
INTEGER, DIMENSION(:,:), POINTER, SAVE :: shm_is_assoc_atomic_block
INTEGER(int_8) :: shm_neris_total, shm_neris_onthefly, &
shm_storage_counter_integrals, shm_neris_incore, &
shm_neris_disk, shm_stor_count_int_disk, shm_stor_count_max_val
LOGICAL :: do_disk_storage, use_disk_storage
INTEGER(int_8) :: counter, neris_tmp, nprim_ints, shm_nprim_ints,&
mb_size_p, mb_size_f, mb_size_buffers
TYPE(cell_type), POINTER :: cell
CHARACTER(LEN=512) :: error_msg
TYPE(hfx_screen_coeff_type), &
DIMENSION(:,:,:,:,:,:), POINTER :: screen_coeffs_pgf, radii_pgf
TYPE(hfx_screen_coeff_type), &
DIMENSION(:,:,:,:), POINTER :: screen_coeffs_set
TYPE(hfx_screen_coeff_type), &
DIMENSION(:,:), POINTER :: screen_coeffs_kind
REAL(dp) :: rab2, rcd2, &
log10_eps_schwarz, &
log10_pmax, &
ln_10
INTEGER(int_8) :: subtr_size_mb
TYPE(hfx_screen_coeff_type), &
DIMENSION(:,:), POINTER :: tmp_R_1, tmp_R_2, tmp_screen_pgf1, tmp_screen_pgf2
INTEGER(int_8) :: memsize_before,memsize_after,&
max_val_memory, tmp_i8(8)
REAL(dp) :: max_val2_set
TYPE(lib_int) :: private_lib
REAL(dp), DIMENSION(:), POINTER :: full_density, full_density_beta, full_ks,&
full_ks_beta
REAL(dp), DIMENSION(:), ALLOCATABLE :: pbd_buf, pbc_buf, pad_buf, pac_buf,&
kbd_buf, kbc_buf, kad_buf, kac_buf
LOGICAL :: treat_lsd_in_core, ks_fully_occ
INTEGER(int_8) :: atom_block, tmp_block, nblocks
TYPE(pair_list_type) :: list_ij, list_kl
REAL(KIND=dp) :: coeffs_kind_max0
TYPE(pair_set_list_type), DIMENSION(:), ALLOCATABLE :: set_list_ij, set_list_kl
TYPE(hfx_p_kind), DIMENSION(:), POINTER :: shm_initial_p
REAL(dp), DIMENSION(:,:), POINTER :: ptr_p_1, ptr_p_2, ptr_p_3, ptr_p_4
INTEGER, DIMENSION(:), POINTER :: shm_block_offset
INTEGER, DIMENSION(:,:), POINTER :: shm_atomic_block_offset
INTEGER, DIMENSION(:,:,:,:), POINTER :: shm_set_offset
INTEGER, DIMENSION(:,:), POINTER :: offset_bd_set, offset_bc_set, offset_ad_set, offset_ac_set
REAL(dp) :: ene_x_aa_diag, ene_x_bb_diag
TYPE(hfx_pgf_list), DIMENSION(:), &
ALLOCATABLE :: pgf_list_ij, pgf_list_kl
TYPE(hfx_pgf_product_list), DIMENSION(:), &
ALLOCATABLE :: pgf_product_list
REAL(dp), DIMENSION(:,:,:,:), POINTER &
:: sphi_a_ext, sphi_b_ext, sphi_c_ext, sphi_d_ext
REAL(dp), DIMENSION(:,:,:), POINTER &
:: sphi_a_ext_set, sphi_b_ext_set, sphi_c_ext_set, sphi_d_ext_set
LOGICAL :: do_dynamic_load_balancing, bins_left, do_it
TYPE(hfx_distribution), POINTER :: distribution_energy
INTEGER :: shm_total_bins, shm_task_counter, my_thread_id, my_bin_id
TYPE(hfx_task_list_type), DIMENSION(:), &
POINTER :: shm_task_list, tmp_task_list
INTEGER(int_8), DIMENSION(:), &
ALLOCATABLE :: tmp_task_list_cost
INTEGER, DIMENSION(:), ALLOCATABLE :: tmp_index
REAL(dp), DIMENSION(:), ALLOCATABLE :: ee_work, ee_work2, &
ee_buffer1, ee_buffer2, &
ee_primitives_tmp
INTEGER, DIMENSION(:), ALLOCATABLE :: nimages
INTEGER :: sphi_d_u1, sphi_d_u2, sphi_d_u3
INTEGER :: sphi_c_u1, sphi_c_u2, sphi_c_u3
INTEGER :: sphi_b_u1, sphi_b_u2, sphi_b_u3
INTEGER :: sphi_a_u1, sphi_a_u2, sphi_a_u3
INTEGER :: iatom_start, iatom_end, jatom_start, jatom_end, katom_start,&
katom_end, latom_start, latom_end
REAL(dp), DIMENSION(:,:), POINTER :: shm_pmax_atom, shm_pmax_block
REAL(dp) :: pmax_atom, screen_kind_ij, screen_kind_kl, pmax_blocks,afac
REAL(dp), DIMENSION(:), POINTER :: p_work
LOGICAL, DIMENSION(:,:), POINTER :: shm_atomic_pair_list
LOGICAL :: do_print_load_balance_info,is_anti_symmetric
TYPE(dft_control_type), &
POINTER :: dft_control
NULLIFY(dft_control)
CALL timeset(routineN,handle)

8
src/hfx_types.F
View file

@ -66,6 +66,9 @@ MODULE hfx_types
USE t_c_g0, ONLY: free_C0
USE timings, ONLY: timeset,&
timestop
!$ USE OMP_LIB
#include "./common/cp_common_uses.f90"
IMPLICIT NONE
@ -489,8 +492,6 @@ MODULE hfx_types
TYPE(hfx_type), POINTER :: actual_x_data
TYPE(section_vals_type), POINTER :: hf_pbc_section, hf_sub_section
!$ INTEGER :: omp_get_max_threads
CALL timeset(routineN,handle)
failure = .FALSE.
@ -1238,9 +1239,6 @@ MODULE hfx_types
LOGICAL :: failure
TYPE(hfx_type), POINTER :: actual_x_data
!$ INTEGER :: omp_get_max_threads
failure = .FALSE.
!! There might be 2 hf sections
n_rep_hf = x_data(1,1)%n_rep_hf

5
src/kg_tnadd_mat.F
View file

@ -46,6 +46,9 @@ MODULE kg_tnadd_mat
timestop
USE virial_methods, ONLY: virial_pair_force
USE virial_types, ONLY: virial_type
!$ USE OMP_LIB
#include "./common/cp_common_uses.f90"
IMPLICIT NONE
@ -140,8 +143,6 @@ CONTAINS
TYPE(neighbor_list_set_p_type), &
DIMENSION(:), POINTER :: sac_kin
!$ INTEGER :: omp_get_thread_num, omp_get_max_threads
NULLIFY(matrix_kg)
failure = .FALSE.

5
src/mp2.F
View file

@ -87,6 +87,9 @@ MODULE mp2
USE timings, ONLY: timeset,&
timestop
USE virial_types, ONLY: virial_type
!$ USE OMP_LIB
#include "./common/cp_common_uses.f90"
IMPLICIT NONE
@ -167,8 +170,6 @@ MODULE mp2
TYPE(section_vals_type), POINTER :: hfx_sections, input
TYPE(virial_type), POINTER :: virial
!$ INTEGER :: omp_get_max_threads
NULLIFY(virial, dft_control, blacs_env)
CALL timeset(routineN,handle)
failure=.FALSE.

7
src/mp2_cphf.F
View file

@ -91,6 +91,9 @@ MODULE mp2_cphf
USE timings, ONLY: timeset,&
timestop
USE virial_types, ONLY: virial_type
!$ USE OMP_LIB
#include "./common/cp_common_uses.f90"
IMPLICIT NONE
@ -191,8 +194,6 @@ MODULE mp2_cphf
TYPE(section_vals_type), POINTER :: hfx_sections, input
TYPE(virial_type), POINTER :: virial
!$ INTEGER :: omp_get_max_threads
CALL timeset(routineN,handle)
failure=.FALSE.
@ -336,7 +337,7 @@ MODULE mp2_cphf
IF(.NOT. actual_x_data%memory_parameter%do_all_on_the_fly) THEN
! CALL dealloc_containers(actual_x_data, hfx_do_eval_energy, error)
CALL alloc_containers(actual_x_data, my_bin_size, hfx_do_eval_energy, error)
DO bin=1, my_bin_size
maxval_container => actual_x_data%maxval_container(bin)
integral_containers => actual_x_data%integral_containers(:,bin)

2
src/pw/fft/fftw3_lib.F
View file

@ -78,8 +78,6 @@ SUBROUTINE fftw3_do_init(wisdom_file)
!$ LOGICAL :: mkl_is_safe
!$ INTEGER :: omp_get_max_threads
! If using the Intel compiler then we need to declare
! a C interface to a global variable in MKL that sets
! the number of threads which can concurrently execute

11
src/pw/fft_tools.F
View file

@ -44,6 +44,9 @@ MODULE fft_tools
stop_program
USE timings, ONLY: timeset,&
timestop
!$ USE OMP_LIB
#include "../common/cp_common_uses.f90"
IMPLICIT NONE
@ -2246,8 +2249,6 @@ CONTAINS
INTEGER, DIMENSION(:), POINTER :: rcount, rdispl, scount, sdispl
INTEGER, DIMENSION(:, :), POINTER :: pgrid
!$ INTEGER :: omp_get_max_threads, omp_get_thread_num
CALL timeset(routineN,handle)
sub_group = fft_scratch%cart_sub_comm(1)
@ -2357,8 +2358,6 @@ CONTAINS
INTEGER, DIMENSION(:), POINTER :: rcount, rdispl, scount, sdispl
INTEGER, DIMENSION(:, :), POINTER :: pgrid
!$ INTEGER :: omp_get_max_threads, omp_get_thread_num
CALL timeset(routineN,handle)
sub_group = fft_scratch%cart_sub_comm(1)
@ -2461,8 +2460,6 @@ CONTAINS
num_threads, nx, ny, nz, ub
INTEGER, DIMENSION(:), POINTER :: rcount, rdispl, scount, sdispl
!$ INTEGER :: omp_get_max_threads, omp_get_thread_num
CALL timeset(routineN,handle)
np = fft_scratch%sizes%numtask
@ -2563,8 +2560,6 @@ CONTAINS
num_threads, nx, ny, nz, ub
INTEGER, DIMENSION(:), POINTER :: rcount, rdispl, scount, sdispl
!$ INTEGER :: omp_get_max_threads, omp_get_thread_num
CALL timeset(routineN,handle)
np = fft_scratch%sizes%numtask

5
src/pw/realspace_grid_types.F
View file

@ -37,6 +37,9 @@ MODULE realspace_grid_types
USE timings, ONLY: timeset,&
timestop
USE util, ONLY: get_limit
!$ USE OMP_LIB
#include "../common/cp_common_uses.f90"
IMPLICIT NONE
@ -1099,8 +1102,6 @@ CONTAINS
TYPE(cp_1d_r_p_type), ALLOCATABLE, &
DIMENSION(:) :: recv_bufs, send_bufs
!$ INTEGER :: omp_get_max_threads, omp_get_thread_num
num_threads = 1
my_id = 0

5
src/qs_collocate_density.F
View file

@ -137,6 +137,9 @@ MODULE qs_collocate_density
stop_program
USE timings, ONLY: timeset,&
timestop
!$ USE OMP_LIB
#include "./common/cp_common_uses.f90"
IMPLICIT NONE
@ -1743,8 +1746,6 @@ CONTAINS
DIMENSION(:), POINTER :: rs_rho
TYPE(task_list_type), POINTER :: task_list, task_list_soft
!$ INTEGER :: omp_get_thread_num, omp_get_max_threads
failure=.FALSE.
NULLIFY(qs_kind, cell, dft_control, orb_basis_set, deltap, &
qs_kind_set, particle_set, rs_rho, pw_env, rs_descs, &

6
src/qs_integrate_potential_product.F
View file

@ -74,6 +74,9 @@ MODULE qs_integrate_potential_product
USE timings, ONLY: timeset,&
timestop
USE virial_types, ONLY: virial_type
!$ USE OMP_LIB
#include "./common/cp_common_uses.f90"
IMPLICIT NONE
@ -205,9 +208,6 @@ CONTAINS
TYPE(task_list_type), POINTER :: task_list, task_list_soft
TYPE(virial_type), POINTER :: virial
!$ INTEGER :: omp_get_max_threads, &
!$ omp_get_thread_num
CALL timeset(routineN,handle)
failure=.FALSE.

18
tools/conventions/conventions.supp
View file

@ -333,12 +333,9 @@ f77_int.h: Copyright banner malformed
farming_methods.F: Found CLOSE statement in procedure "farming_parse_input"
farming_methods.F: Found OPEN statement in procedure "farming_parse_input"
fft_lib.F: Unused parameter 'dp' which has been explicitly imported at (1)
fft_tools.F: Routine OMP_GET_MAX_THREADS called with an implicit interface.
fft_tools.F: Routine OMP_GET_THREAD_NUM called with an implicit interface.
fft_tools.F: Unused dummy argument 'group' at (1)
fft_tools.F: Unused parameter 'cudahostallocmapped' declared at (1)
fft_tools.F: Unused parameter 'cudahostallocportable' declared at (1)
fftw3_lib.F: Routine OMP_GET_MAX_THREADS called with an implicit interface.
force_field_kind_types.F: Unused dummy argument 'impr_kind' at (1)
force_fields_all.F: Unused dummy argument 'amb_info' at (1)
force_fields_all.F: Unused dummy argument 'iw2' at (1)
@ -370,19 +367,12 @@ hartree_local_methods.F: Unused dummy argument 'iatom' at (1)
helium_methods.F: Unused dummy argument 'pint_env' at (1)
hfx_admm_utils.F: Unused dummy argument 'ks_env' at (1)
hfx_communication.F: Unused dummy argument 'natom' at (1)
hfx_derivatives.F: Routine OMP_GET_MAX_THREADS called with an implicit interface.
hfx_derivatives.F: Routine OMP_GET_THREAD_NUM called with an implicit interface.
hfx_energy_potential.F: Routine OMP_GET_MAX_THREADS called with an implicit interface.
hfx_energy_potential.F: Routine OMP_GET_THREAD_NUM called with an implicit interface.
hfx_energy_potential.F: Unused dummy argument 'anti_symmetric' at (1)
hfx_types.F: Routine OMP_GET_MAX_THREADS called with an implicit interface.
input_cp2k_restarts.F: Unused dummy argument 'motion_section' at (1)
k290.F: Found GOTO statement in procedure "mesh"
k290.F: Found GOTO statement in procedure "sppt2"
k290.F: Unused dummy argument 'iout' at (1)
k290.F: Unused dummy argument 'nsp' at (1)
kg_tnadd_mat.F: Routine OMP_GET_MAX_THREADS called with an implicit interface.
kg_tnadd_mat.F: Routine OMP_GET_THREAD_NUM called with an implicit interface.
library_tests.F: Routine PILAENV called with an implicit interface.
library_tests.F: Unused dummy argument 'blacs_grid_layout' at (1)
library_tests.F: Unused dummy argument 'blacs_repeatable' at (1)
@ -478,11 +468,9 @@ mol_force.F: Unused dummy argument 'ism' at (1)
mol_force.F: Unused dummy argument 'isn' at (1)
mol_force.F: Unused dummy argument 't32' at (1)
mol_force.F: Unused dummy argument 'tn' at (1)
mp2.F: Routine OMP_GET_MAX_THREADS called with an implicit interface.
mp2.F: Unused dummy argument 'basis_parameter' at (1)
mp2.F: Unused dummy argument 'kind_of' at (1)
mp2.F: Unused dummy argument 'matrix_ks' at (1)
mp2_cphf.F: Routine OMP_GET_MAX_THREADS called with an implicit interface.
mp2_cphf.F: Unused dummy argument 'cell' at (1)
mp2_cphf.F: Unused dummy argument 'dft_control' at (1)
mp2_cphf.F: Unused dummy argument 'mp2_env' at (1)
@ -605,8 +593,6 @@ qmmm_se_energy.F: Unused dummy argument 'mm_el_pot_radius' at (1)
qmmm_se_energy.F: Unused dummy argument 'num_mm_atoms' at (1)
qmmm_se_forces.F: Unused dummy argument 'mm_el_pot_radius' at (1)
qmmm_se_forces.F: Unused dummy argument 'num_mm_atoms' at (1)
qs_collocate_density.F: Routine OMP_GET_MAX_THREADS called with an implicit interface.
qs_collocate_density.F: Routine OMP_GET_THREAD_NUM called with an implicit interface.
qs_collocate_density.F: Unused dummy argument 'lri_env' at (1)
qs_collocate_density.F: ‘atomic_kind_set.dim[0].lbound’ is used uninitialized in this function [-Wuninitialized]
qs_collocate_density.F: ‘atomic_kind_set.dim[0].ubound’ is used uninitialized in this function [-Wuninitialized]
@ -628,8 +614,6 @@ qs_integrate_potential_low.F: Routine INTEGRATE_CORE_7 called with an implicit i
qs_integrate_potential_low.F: Routine INTEGRATE_CORE_8 called with an implicit interface.
qs_integrate_potential_low.F: Routine INTEGRATE_CORE_9 called with an implicit interface.
qs_integrate_potential_low.F: Routine INTEGRATE_CORE_DEFAULT called with an implicit interface.
qs_integrate_potential_product.F: Routine OMP_GET_MAX_THREADS called with an implicit interface.
qs_integrate_potential_product.F: Routine OMP_GET_THREAD_NUM called with an implicit interface.
qs_kpp1_env_methods.F: Unused dummy argument 'kpp1_env' at (1)
qs_linres_op.F: Routine INDXL2G called with an implicit interface.
qs_loc_methods.F: Unused dummy argument 'loc_section' at (1)
@ -648,8 +632,6 @@ qs_scf_loop_utils.F: Unused dummy argument 'scf_control' at (1)
qs_scf_output.F: Unused dummy argument 'last' at (1)
qs_vxc_atom.F: Unused dummy argument 'drho_h' at (1)
qs_vxc_atom.F: Unused dummy argument 'drho_s' at (1)
realspace_grid_types.F: Routine OMP_GET_MAX_THREADS called with an implicit interface.
realspace_grid_types.F: Routine OMP_GET_THREAD_NUM called with an implicit interface.
rpa_communication.F: Unused dummy argument 'number_of_rec' at (1)
rpa_ri_gpw.F: Unused dummy argument 'dimen_ia' at (1)
rpa_ri_gpw.F: Unused dummy argument 'dimen_ri' at (1)