Home
last modified time | relevance | path

Searched refs:eps_schwarz (Results 1 – 20 of 20) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dhfx_compression_methods.F340 …SUBROUTINE hfx_add_mult_cache_elements(values, nints, nbits, cache, container, eps_schwarz, pmax_e… argument
346 REAL(dp), INTENT(IN) :: eps_schwarz, pmax_entry local
354 eps_schwarz_inv = 1.0_dp/eps_schwarz
355 factor = eps_schwarz/pmax_entry
364 IF (ABS(values(i)) > eps_schwarz) THEN
378 IF (ABS(values(i)) > eps_schwarz) THEN
390 IF (ABS(values(i)) > eps_schwarz) THEN
420 …SUBROUTINE hfx_get_mult_cache_elements(values, nints, nbits, cache, container, eps_schwarz, pmax_e… argument
426 REAL(dp), INTENT(IN) :: eps_schwarz, pmax_entry local
434 factor = eps_schwarz/pmax_entry
H A Dmp2_ri_libint.F453 REAL(KIND=dp) :: cartesian_estimate, coeffs_kind_max0, eps_schwarz, ln_10, & local
505 … pgf_list_kl, pgf_product_list, nimages, eps_schwarz, log10_eps_schwarz, &
640 screen_coeffs_set(1, 1, 1, 1)%x, eps_schwarz, &
868 screen_coeffs_set(kset, kset, kkind, kkind)%x, eps_schwarz, &
1002 … pgf_list_kl, pgf_product_list, nimages, eps_schwarz, log10_eps_schwarz, & argument
1032 REAL(KIND=dp), INTENT(OUT) :: eps_schwarz, log10_eps_schwarz local
1154 eps_schwarz = actual_x_data%screening_parameter%eps_schwarz
1155 IF (eps_schwarz <= 0.0_dp) THEN
1158 log10_eps_schwarz = LOG10(eps_schwarz)
1174 … shm_master_x_data%pair_dist_radii_pgf, max_set, max_pgf, eps_schwarz, &
H A Dhfx_libint_interface.F1219 IF (tmp_max_all >= eps_schwarz) THEN
1536 IF (tmp_max < eps_schwarz) THEN
1581 IF (tmp_max < eps_schwarz) THEN
1626 IF (tmp_max < eps_schwarz) THEN
1671 IF (tmp_max < eps_schwarz) THEN
1716 IF (tmp_max < eps_schwarz) THEN
1761 IF (tmp_max < eps_schwarz) THEN
1806 IF (tmp_max < eps_schwarz) THEN
1851 IF (tmp_max < eps_schwarz) THEN
1891 IF (tmp_max < eps_schwarz) RETURN
[all …]
H A Dhfx_derivatives.F163 compression_factor, eps_schwarz, eps_storage, fac, hf_fraction, ln_10, log10_eps_schwarz, & local
412 eps_schwarz = screening_parameter%eps_schwarz_forces
413 IF (eps_schwarz < 0.0_dp) THEN
417 IF (use_virial) eps_schwarz = eps_schwarz/actual_x_data%periodic_parameter%R_max_stress
418 log10_eps_schwarz = LOG10(eps_schwarz)
421 eps_storage = eps_schwarz*memory_parameter%eps_storage_scaling
577 CALL hfx_load_balance(actual_x_data, eps_schwarz, particle_set, max_set, para_env, &
1253 IF (spherical_estimate*pmax_entry < eps_schwarz) CYCLE
1357 IF (spherical_estimate*pmax_entry < eps_schwarz) CYCLE
1437 IF (spherical_estimate*pmax_entry >= eps_schwarz) THEN
[all …]
H A Dhfx_energy_potential.F194 compression_factor_disk, ene_x_aa, ene_x_aa_diag, ene_x_bb, ene_x_bb_diag, eps_schwarz, & local
684 eps_schwarz = screening_parameter%eps_schwarz
685 IF (eps_schwarz <= 0.0_dp) THEN
688 log10_eps_schwarz = LOG10(eps_schwarz)
691 eps_storage = eps_schwarz*memory_parameter%eps_storage_scaling
861 CALL hfx_load_balance(actual_x_data, eps_schwarz, particle_set, max_set, para_env, &
1477 IF (spherical_estimate*pmax_entry < eps_schwarz) CYCLE
1596 IF (spherical_estimate*pmax_entry < eps_schwarz) CYCLE
2257 screen1, screen2, eps_schwarz, max_contraction_val, & argument
2281 REAL(dp), INTENT(IN) :: screen1(2), screen2(2), eps_schwarz, & local
[all …]
H A Dhfx_types.F151 REAL(dp) :: eps_schwarz !! threshold component
371 REAL(KIND=dp) :: eps_schwarz ! integral screening threshold component
663 actual_x_data%screening_parameter%eps_schwarz = real_val
701 CALL erfc_cutoff(actual_x_data%screening_parameter%eps_schwarz, &
1042 ri_data%eps_schwarz = x_data%screening_parameter%eps_schwarz
1242 CALL erfc_cutoff(ri_data%eps_schwarz, ri_metric%omega, ri_metric%cutoff_radius)
1999 SQRT(-LOG(x_data%screening_parameter%eps_schwarz))
2527 "HFX_INFO| EPS_SCHWARZ: ", x_data%screening_parameter%eps_schwarz
2646 "HFX_RI_INFO| EPS_SCHWARZ: ", ri_data%eps_schwarz
H A Dhfx_screening_methods.F658 radii_pgf, max_set, max_pgf, eps_schwarz, & argument
666 REAL(dp) :: eps_schwarz local
775 … zetp=zetp, eps=eps_schwarz, prefactor=prefactor, cutoff=cutoff, epsabs=1.0E-12_dp)
H A Dmp2_direct_method.F145 REAL(KIND=dp) :: cartesian_estimate, coeffs_kind_max0, cost_tmp, eps_schwarz, ln_10, & local
199 … pgf_list_kl, pgf_product_list, nimages, eps_schwarz, log10_eps_schwarz, &
519 screen_coeffs_set(lset, kset, lkind, kkind)%x, eps_schwarz, &
541 IF (cartesian_estimate < eps_schwarz) CYCLE
H A Dhfx_load_balance_methods.F127 SUBROUTINE hfx_load_balance(x_data, eps_schwarz, particle_set, max_set, para_env, & argument
135 REAL(dp), INTENT(IN) :: eps_schwarz local
202 log10_eps_schwarz = LOG10(eps_schwarz)
H A Dhfx_ri.F424 ri_data%ri_metric, int_eps=ri_data%eps_schwarz, op_pos=1, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dhfx_compression_methods.F340 …SUBROUTINE hfx_add_mult_cache_elements(values, nints, nbits, cache, container, eps_schwarz, pmax_e… argument
346 REAL(dp), INTENT(IN) :: eps_schwarz, pmax_entry local
354 eps_schwarz_inv = 1.0_dp/eps_schwarz
355 factor = eps_schwarz/pmax_entry
364 IF (ABS(values(i)) > eps_schwarz) THEN
378 IF (ABS(values(i)) > eps_schwarz) THEN
390 IF (ABS(values(i)) > eps_schwarz) THEN
420 …SUBROUTINE hfx_get_mult_cache_elements(values, nints, nbits, cache, container, eps_schwarz, pmax_e… argument
426 REAL(dp), INTENT(IN) :: eps_schwarz, pmax_entry local
434 factor = eps_schwarz/pmax_entry
H A Dmp2_ri_libint.F453 REAL(KIND=dp) :: cartesian_estimate, coeffs_kind_max0, eps_schwarz, ln_10, & local
505 … pgf_list_kl, pgf_product_list, nimages, eps_schwarz, log10_eps_schwarz, &
640 screen_coeffs_set(1, 1, 1, 1)%x, eps_schwarz, &
868 screen_coeffs_set(kset, kset, kkind, kkind)%x, eps_schwarz, &
1002 … pgf_list_kl, pgf_product_list, nimages, eps_schwarz, log10_eps_schwarz, & argument
1032 REAL(KIND=dp), INTENT(OUT) :: eps_schwarz, log10_eps_schwarz local
1154 eps_schwarz = actual_x_data%screening_parameter%eps_schwarz
1155 IF (eps_schwarz <= 0.0_dp) THEN
1158 log10_eps_schwarz = LOG10(eps_schwarz)
1174 … shm_master_x_data%pair_dist_radii_pgf, max_set, max_pgf, eps_schwarz, &
H A Dhfx_libint_interface.F1219 IF (tmp_max_all >= eps_schwarz) THEN
1536 IF (tmp_max < eps_schwarz) THEN
1581 IF (tmp_max < eps_schwarz) THEN
1626 IF (tmp_max < eps_schwarz) THEN
1671 IF (tmp_max < eps_schwarz) THEN
1716 IF (tmp_max < eps_schwarz) THEN
1761 IF (tmp_max < eps_schwarz) THEN
1806 IF (tmp_max < eps_schwarz) THEN
1851 IF (tmp_max < eps_schwarz) THEN
1891 IF (tmp_max < eps_schwarz) RETURN
[all …]
H A Dhfx_derivatives.F159 compression_factor, eps_schwarz, eps_storage, fac, hf_fraction, ln_10, log10_eps_schwarz, & local
406 eps_schwarz = screening_parameter%eps_schwarz_forces
407 IF (eps_schwarz < 0.0_dp) THEN
411 IF (use_virial) eps_schwarz = eps_schwarz/actual_x_data%periodic_parameter%R_max_stress
412 log10_eps_schwarz = LOG10(eps_schwarz)
415 eps_storage = eps_schwarz*memory_parameter%eps_storage_scaling
571 CALL hfx_load_balance(actual_x_data, eps_schwarz, particle_set, max_set, para_env, &
1245 IF (spherical_estimate*pmax_entry < eps_schwarz) CYCLE
1346 IF (spherical_estimate*pmax_entry < eps_schwarz) CYCLE
1426 IF (spherical_estimate*pmax_entry >= eps_schwarz) THEN
[all …]
H A Dhfx_energy_potential.F194 compression_factor_disk, ene_x_aa, ene_x_aa_diag, ene_x_bb, ene_x_bb_diag, eps_schwarz, & local
684 eps_schwarz = screening_parameter%eps_schwarz
685 IF (eps_schwarz <= 0.0_dp) THEN
688 log10_eps_schwarz = LOG10(eps_schwarz)
691 eps_storage = eps_schwarz*memory_parameter%eps_storage_scaling
861 CALL hfx_load_balance(actual_x_data, eps_schwarz, particle_set, max_set, para_env, &
1477 IF (spherical_estimate*pmax_entry < eps_schwarz) CYCLE
1596 IF (spherical_estimate*pmax_entry < eps_schwarz) CYCLE
2257 screen1, screen2, eps_schwarz, max_contraction_val, & argument
2281 REAL(dp), INTENT(IN) :: screen1(2), screen2(2), eps_schwarz, & local
[all …]
H A Dhfx_screening_methods.F658 radii_pgf, max_set, max_pgf, eps_schwarz, & argument
666 REAL(dp) :: eps_schwarz local
775 … zetp=zetp, eps=eps_schwarz, prefactor=prefactor, cutoff=cutoff, epsin=1.0E-12_dp)
H A Dhfx_types.F125 REAL(dp) :: eps_schwarz !! threshold component
529 actual_x_data%screening_parameter%eps_schwarz = real_val
567 CALL erfc_cutoff(actual_x_data%screening_parameter%eps_schwarz, &
1316 SQRT(-LOG(x_data%screening_parameter%eps_schwarz))
1848 "HFX_INFO| EPS_SCHWARZ: ", x_data%screening_parameter%eps_schwarz
H A Dmp2_direct_method.F145 REAL(KIND=dp) :: cartesian_estimate, coeffs_kind_max0, cost_tmp, eps_schwarz, ln_10, & local
199 … pgf_list_kl, pgf_product_list, nimages, eps_schwarz, log10_eps_schwarz, &
519 screen_coeffs_set(lset, kset, lkind, kkind)%x, eps_schwarz, &
541 IF (cartesian_estimate < eps_schwarz) CYCLE
H A Dhfx_load_balance_methods.F130 SUBROUTINE hfx_load_balance(x_data, eps_schwarz, particle_set, max_set, para_env, & argument
138 REAL(dp), INTENT(IN) :: eps_schwarz local
205 log10_eps_schwarz = LOG10(eps_schwarz)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/cp2k/
H A Dsets.py467 eps_schwarz: float = 1e-6,
563 "EPS_SCHWARZ": Keyword("EPS_SCHWARZ", eps_schwarz),
902 eps_schwarz: float = 1e-6,
932 self.eps_schwarz = eps_schwarz
948 eps_schwarz=eps_schwarz,
976 eps_schwarz: float = 1e-6,
1006 self.eps_schwarz = eps_schwarz
1022 eps_schwarz=eps_schwarz,
1050 eps_schwarz: float = 1e-6,
1080 self.eps_schwarz = eps_schwarz
[all …]