/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | hfx_compression_methods.F | 340 …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
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H A D | mp2_ri_libint.F | 453 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, &
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H A D | hfx_libint_interface.F | 1219 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 …]
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H A D | hfx_derivatives.F | 163 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 …]
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H A D | hfx_energy_potential.F | 194 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 …]
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H A D | hfx_types.F | 151 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
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H A D | hfx_screening_methods.F | 658 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)
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H A D | mp2_direct_method.F | 145 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
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H A D | hfx_load_balance_methods.F | 127 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)
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H A D | hfx_ri.F | 424 ri_data%ri_metric, int_eps=ri_data%eps_schwarz, op_pos=1, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | hfx_compression_methods.F | 340 …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
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H A D | mp2_ri_libint.F | 453 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, &
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H A D | hfx_libint_interface.F | 1219 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 …]
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H A D | hfx_derivatives.F | 159 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 …]
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H A D | hfx_energy_potential.F | 194 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 …]
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H A D | hfx_screening_methods.F | 658 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)
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H A D | hfx_types.F | 125 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
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H A D | mp2_direct_method.F | 145 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
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H A D | hfx_load_balance_methods.F | 130 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)
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/cp2k/ |
H A D | sets.py | 467 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 …]
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