/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | mp2_cphf.F | 341 DO irep = 1, n_rep_hf 394 hfx_sections, n_rep_hf, poisson_env, & 404 hfx_sections, n_rep_hf, poisson_env, & 424 hfx_sections, n_rep_hf, poisson_env, & 442 hfx_sections, n_rep_hf, poisson_env, & 450 hfx_sections, n_rep_hf, poisson_env, & 470 hfx_sections, n_rep_hf, poisson_env, & 499 hfx_sections, n_rep_hf, & 505 hfx_sections, n_rep_hf, & 604 hfx_sections, n_rep_hf, poisson_env, & [all …]
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H A D | xc_adiabatic_utils.F | 80 handle, n_rep_hf, nimages local 115 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 132 IF (n_rep_hf /= 2) &
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H A D | rpa_axk.F | 403 INTEGER :: aux, handle, irep, kkb, n_rep_hf, ns local 420 CALL hfx_create_subgroup(qs_env, para_env_sub, hfx_sections, x_data, n_rep_hf) 450 DO irep = 1, n_rep_hf 491 SUBROUTINE hfx_create_subgroup(qs_env, para_env_sub, hfx_section, x_data, n_rep_hf) argument 496 INTEGER, INTENT(OUT) :: n_rep_hf local 528 CALL section_vals_get(hfx_section, explicit=do_hfx, n_repetition=n_rep_hf)
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H A D | hfx_admm_utils.F | 124 INTEGER :: handle, n_rep_hf, natoms, nspins local 175 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 176 IF (n_rep_hf > 1) & 338 n_rep_hf, nimages, ns, nspins local 395 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 413 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 422 ALLOCATE (hf_energy(n_rep_hf)) 424 DO irep = 1, n_rep_hf 1378 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 1382 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) [all …]
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H A D | rpa_rse.F | 106 j_global, jjB, n_rep_hf, ncol_local, & local 153 CALL section_vals_get(hfx_sections, explicit=do_hfx, n_repetition=n_rep_hf) 226 hfx_sections, n_rep_hf, & 232 hfx_sections, n_rep_hf, & 387 hfx_sections, n_rep_hf, & argument 397 INTEGER :: n_rep_hf local 436 DO irep = 1, n_rep_hf 464 DO irep = 1, n_rep_hf
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H A D | mp2.F | 155 ispin, max_nset, my_bin_size, n_rep_hf, n_threads, nao, natom, ncol_block, ndep, & local 475 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 479 DO irep = 1, n_rep_hf 756 DO irep = 1, n_rep_hf 1153 INTEGER :: handle, i, irep, n_rep_hf, ns local 1191 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 1218 DO irep = 1, n_rep_hf 1276 iunit, myfun, myfun_aux, myfun_prim, n_level_gw, n_level_gw_ref, n_rep_hf, nkp, nmo, ns, & local 1547 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 1555 DO irep = 1, n_rep_hf
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H A D | hfx_types.F | 526 INTEGER :: n_rep_hf component 600 INTEGER :: handle, i, i_thread, iatom, ikind, int_val, irep, jkind, max_set, n_rep_hf, & local 617 CALL section_vals_get(hfx_section, n_repetition=n_rep_hf) 624 ALLOCATE (x_data(n_rep_hf, n_threads)) 626 DO irep = 1, n_rep_hf 633 actual_x_data%n_rep_hf = n_rep_hf 985 DO irep = 1, n_rep_hf 1791 INTEGER :: i, i_thread, irep, n_rep_hf, n_threads local 1797 n_rep_hf = x_data(1, 1)%n_rep_hf 1806 DO irep = 1, n_rep_hf
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H A D | response_solver.F | 311 … INTEGER :: handle, iounit, ispin, mspin, n_rep_hf, & local 767 CALL section_vals_get(hfx_section, n_repetition=n_rep_hf) 768 CPASSERT(n_rep_hf == 1)
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H A D | qs_linres_methods.F | 1649 INTEGER :: handle, irep, ispin, mspin, n_rep_hf, & local 1673 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 1677 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 1686 DO irep = 1, n_rep_hf
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | mp2_cphf.F | 341 DO irep = 1, n_rep_hf 394 hfx_sections, n_rep_hf, poisson_env, & 404 hfx_sections, n_rep_hf, poisson_env, & 424 hfx_sections, n_rep_hf, poisson_env, & 442 hfx_sections, n_rep_hf, poisson_env, & 450 hfx_sections, n_rep_hf, poisson_env, & 470 hfx_sections, n_rep_hf, poisson_env, & 499 hfx_sections, n_rep_hf, & 505 hfx_sections, n_rep_hf, & 604 hfx_sections, n_rep_hf, poisson_env, & [all …]
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H A D | hfx_admm_utils.F | 108 INTEGER :: handle, n_rep_hf, natoms, nspins local 165 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 166 IF (n_rep_hf > 1) & 218 n_rep_hf, nimages, ns, nspins local 270 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 289 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 298 ALLOCATE (hf_energy(n_rep_hf)) 300 DO irep = 1, n_rep_hf 1007 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 1011 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) [all …]
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H A D | xc_adiabatic_utils.F | 80 handle, n_rep_hf, nimages local 114 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 131 IF (n_rep_hf /= 2) &
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H A D | rpa_axk.F | 403 INTEGER :: aux, handle, irep, kkb, n_rep_hf, ns local 420 CALL hfx_create_subgroup(qs_env, para_env_sub, hfx_sections, x_data, n_rep_hf) 450 DO irep = 1, n_rep_hf 491 SUBROUTINE hfx_create_subgroup(qs_env, para_env_sub, hfx_section, x_data, n_rep_hf) argument 496 INTEGER, INTENT(OUT) :: n_rep_hf local 528 CALL section_vals_get(hfx_section, explicit=do_hfx, n_repetition=n_rep_hf)
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H A D | rpa_rse.F | 106 j_global, jjB, n_rep_hf, ncol_local, & local 153 CALL section_vals_get(hfx_sections, explicit=do_hfx, n_repetition=n_rep_hf) 226 hfx_sections, n_rep_hf, & 232 hfx_sections, n_rep_hf, & 387 hfx_sections, n_rep_hf, & argument 397 INTEGER :: n_rep_hf local 436 DO irep = 1, n_rep_hf 464 DO irep = 1, n_rep_hf
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H A D | hfx_types.F | 408 INTEGER :: n_rep_hf component 477 INTEGER :: handle, i, i_thread, iatom, ikind, int_val, irep, jkind, max_set, n_rep_hf, & local 490 CALL section_vals_get(hfx_section, n_repetition=n_rep_hf) 493 ALLOCATE (x_data(n_rep_hf, n_threads)) 495 DO irep = 1, n_rep_hf 502 actual_x_data%n_rep_hf = n_rep_hf 839 DO irep = 1, n_rep_hf 1124 INTEGER :: i, i_thread, irep, n_rep_hf, n_threads local 1129 n_rep_hf = x_data(1, 1)%n_rep_hf 1139 DO irep = 1, n_rep_hf
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H A D | mp2.F | 158 ispin, max_nset, my_bin_size, n_rep_hf, n_threads, nao, natom, ncol_block, nelec_alpha, & local 476 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 480 DO irep = 1, n_rep_hf 757 DO irep = 1, n_rep_hf 1154 INTEGER :: handle, i, irep, n_rep_hf, ns local 1192 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 1217 DO irep = 1, n_rep_hf 1275 iunit, myfun, myfun_aux, myfun_prim, n_level_gw, n_level_gw_ref, n_rep_hf, nkp, nmo, ns, & local 1546 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) 1554 DO irep = 1, n_rep_hf
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