/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_harmonics_atom.F | 32 max_iso_not0, & component 76 harmonics%max_iso_not0 = 0 450 max_iso_not0 = 0 458 max_iso_not0 = MAX(max_iso_not0, itmp) 469 harmonics%max_iso_not0 = max_iso_not0 491 list, n_list, max_iso_not0) argument 511 max_iso_not0 = 0 528 max_iso_not0 = MAX(max_iso_not0, iso) 552 list, n_list, max_iso_not0) argument 572 max_iso_not0 = 0 [all …]
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H A D | hartree_local_methods.F | 315 max_iso_not0=max_iso_not0, paw_atom=paw_atom) 332 ALLOCATE (Vh1_h(nr, max_iso_not0)) 333 ALLOCATE (Vh1_s(nr, max_iso_not0)) 401 nchan_0, nspins, max_iso_not0, factor) 454 nchan_0, nspins, max_iso_not0, bfactor) argument 462 INTEGER, INTENT(IN) :: nchan_0, nspins, max_iso_not0 local 486 DO iso = 1, max_iso_not0 523 nchan_0, nspins, max_iso_not0, atenergy, ate1c) argument 534 INTEGER, INTENT(IN) :: nchan_0, nspins, max_iso_not0 local 567 DO iso = 1, max_iso_not0 [all …]
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H A D | qs_rho_atom_methods.F | 152 max_iso_not0 = harmonics%max_iso_not0 157 lmax_expansion = indso(1, max_iso_not0) 170 ALLOCATE (erf_zet12(nr), vgg(nr, 0:2*maxl, 0:indso(1, max_iso_not0))) 171 ALLOCATE (done_vgg(0:2*maxl, 0:indso(1, max_iso_not0))) 183 CALL allocate_rho_atom_rad(rho_atom_set, iatom, i, nr, max_iso_not0) 197 CPASSERT(max_iso_not0_local .LE. max_iso_not0) 377 DO iso = 1, max_iso_not0 !damax_iso_not0_local 400 DO iso = 1, max_iso_not0 !dbmax_iso_not0_local 435 DO iso = 1, max_iso_not0 1034 max_iso_not0 = harmonics%max_iso_not0 [all …]
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H A D | qs_linres_types.F | 1026 ALLOCATE (jrho1_atom%jrho_h(ispin)%r_coef(nr, max_iso_not0), & 1027 jrho1_atom%jrho_s(ispin)%r_coef(nr, max_iso_not0), & 1028 jrho1_atom%jrho_a_h(ispin)%r_coef(nr, max_iso_not0), & 1029 jrho1_atom%jrho_a_s(ispin)%r_coef(nr, max_iso_not0), & 1030 jrho1_atom%jrho_b_h(ispin)%r_coef(nr, max_iso_not0), & 1031 jrho1_atom%jrho_b_s(ispin)%r_coef(nr, max_iso_not0), & 1032 jrho1_atom%jrho_a_h_ii(ispin)%r_coef(nr, max_iso_not0), & 1033 jrho1_atom%jrho_a_s_ii(ispin)%r_coef(nr, max_iso_not0), & 1034 jrho1_atom%jrho_b_h_ii(ispin)%r_coef(nr, max_iso_not0), & 1039 jrho1_atom%jrho_b_s_iii(ispin)%r_coef(nr, max_iso_not0)) [all …]
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H A D | qs_vxc_atom.F | 782 DO iso = 1, harmonics%max_iso_not0 796 DO iso = 1, harmonics%max_iso_not0 888 DO iso = 1, harmonics%max_iso_not0 900 DO iso = 1, harmonics%max_iso_not0 1043 max_iso_not0 = harmonics%max_iso_not0 1044 lmax_expansion = indso(1, max_iso_not0) 1067 CPASSERT(max_iso_not0_local .LE. max_iso_not0) 1222 max_iso_not0 = harmonics%max_iso_not0 1224 lmax_expansion = indso(1, max_iso_not0) 1480 max_iso_not0 = harmonics%max_iso_not0 [all …]
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H A D | qs_electric_field_gradient.F | 434 iso1_last, iso2, iso2_first, iso2_last, l, l_iso, llmax, m1s, m2s, m_iso, max_iso_not0, & local 462 max_iso_not0 = harmonics%max_iso_not0 482 CPASSERT(max_iso_not0_local .LE. max_iso_not0)
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H A D | qs_epr_hyp.F | 190 DO iso = 1, harmonics%max_iso_not0 203 DO iso = 1, harmonics%max_iso_not0 253 DO iso = 1, harmonics%max_iso_not0
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H A D | qs_linres_epr_nablavks.F | 343 ALLOCATE (vh1_rad_h(grid_atom%nr, harmonics%max_iso_not0)) 344 ALLOCATE (vh1_rad_s(grid_atom%nr, harmonics%max_iso_not0)) 404 DO iso = 1, harmonics%max_iso_not0 419 DO iso = 1, harmonics%max_iso_not0
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H A D | qs_kind_types.F | 430 gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, & argument 462 INTEGER, INTENT(OUT), OPTIONAL :: max_iso_not0, max_s_harm local 651 IF (PRESENT(max_iso_not0)) THEN 653 max_iso_not0 = qs_kind%harmonics%max_iso_not0 655 max_iso_not0 = 0 829 max_iso_not0, max_s_harm, n, & local 893 max_iso_not0=max_iso_not0, & 1144 maxg_iso_not0 = MAX(maxg_iso_not0, max_iso_not0)
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H A D | qs_linres_atom_current.F | 646 max_iso_not0, max_iso_not0_local, max_max_iso_not0, max_nso, max_s_harm, maxl, maxlgto, & local 732 max_iso_not0 = harmonics%max_iso_not0 734 max_max_iso_not0 = MAX(max_iso_not0, damax_iso_not0) 789 CPASSERT(max_iso_not0_local .LE. max_iso_not0) 1256 max_max_iso_not0 = MAX(harmonics%max_iso_not0, harmonics%damax_iso_not0)
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H A D | qs_rho0_methods.F | 445 l_rho1_max = indso(1, harmonics%max_iso_not0) 454 IF (gapw_control%lrho1_eq_lrho0) harmonics%max_iso_not0 = &
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H A D | xas_tdp_atom.F | 3061 lmin12, m1, m2, max_iso_not0, max_iso_not0_local, max_s_harm, maxl, maxso, n1, n2, na, & local 3091 max_iso_not0 = harmonics%max_iso_not0 3093 CPASSERT(2*maxl .LE. indso(1, max_iso_not0)) 3111 CPASSERT(max_iso_not0_local .LE. max_iso_not0)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_harmonics_atom.F | 32 max_iso_not0, & component 76 harmonics%max_iso_not0 = 0 449 max_iso_not0 = 0 457 max_iso_not0 = MAX(max_iso_not0, itmp) 468 harmonics%max_iso_not0 = max_iso_not0 490 list, n_list, max_iso_not0) argument 510 max_iso_not0 = 0 527 max_iso_not0 = MAX(max_iso_not0, iso) 551 list, n_list, max_iso_not0) argument 571 max_iso_not0 = 0 [all …]
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H A D | hartree_local_methods.F | 327 max_iso_not0=max_iso_not0, paw_atom=paw_atom) 344 ALLOCATE (Vh1_h(nr, max_iso_not0)) 345 ALLOCATE (Vh1_s(nr, max_iso_not0)) 413 nchan_0, nspins, max_iso_not0, factor) 466 nchan_0, nspins, max_iso_not0, bfactor) argument 474 INTEGER, INTENT(IN) :: nchan_0, nspins, max_iso_not0 local 498 DO iso = 1, max_iso_not0 535 nchan_0, nspins, max_iso_not0, atenergy, ate1c) argument 546 INTEGER, INTENT(IN) :: nchan_0, nspins, max_iso_not0 local 579 DO iso = 1, max_iso_not0 [all …]
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H A D | qs_rho_atom_methods.F | 154 max_iso_not0 = harmonics%max_iso_not0 159 lmax_expansion = indso(1, max_iso_not0) 172 ALLOCATE (erf_zet12(nr), vgg(nr, 0:2*maxl, 0:indso(1, max_iso_not0))) 173 ALLOCATE (done_vgg(0:2*maxl, 0:indso(1, max_iso_not0))) 185 CALL allocate_rho_atom_rad(rho_atom_set, iatom, i, nr, max_iso_not0) 199 CPASSERT(max_iso_not0_local .LE. max_iso_not0) 379 DO iso = 1, max_iso_not0 !damax_iso_not0_local 402 DO iso = 1, max_iso_not0 !dbmax_iso_not0_local 437 DO iso = 1, max_iso_not0 1032 max_iso_not0 = harmonics%max_iso_not0 [all …]
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H A D | qs_linres_types.F | 1026 ALLOCATE (jrho1_atom%jrho_h(ispin)%r_coef(nr, max_iso_not0), & 1027 jrho1_atom%jrho_s(ispin)%r_coef(nr, max_iso_not0), & 1028 jrho1_atom%jrho_a_h(ispin)%r_coef(nr, max_iso_not0), & 1029 jrho1_atom%jrho_a_s(ispin)%r_coef(nr, max_iso_not0), & 1030 jrho1_atom%jrho_b_h(ispin)%r_coef(nr, max_iso_not0), & 1031 jrho1_atom%jrho_b_s(ispin)%r_coef(nr, max_iso_not0), & 1032 jrho1_atom%jrho_a_h_ii(ispin)%r_coef(nr, max_iso_not0), & 1033 jrho1_atom%jrho_a_s_ii(ispin)%r_coef(nr, max_iso_not0), & 1034 jrho1_atom%jrho_b_h_ii(ispin)%r_coef(nr, max_iso_not0), & 1039 jrho1_atom%jrho_b_s_iii(ispin)%r_coef(nr, max_iso_not0)) [all …]
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H A D | qs_vxc_atom.F | 765 DO iso = 1, harmonics%max_iso_not0 779 DO iso = 1, harmonics%max_iso_not0 871 DO iso = 1, harmonics%max_iso_not0 883 DO iso = 1, harmonics%max_iso_not0 1026 max_iso_not0 = harmonics%max_iso_not0 1027 lmax_expansion = indso(1, max_iso_not0) 1050 CPASSERT(max_iso_not0_local .LE. max_iso_not0) 1205 max_iso_not0 = harmonics%max_iso_not0 1207 lmax_expansion = indso(1, max_iso_not0) 1463 max_iso_not0 = harmonics%max_iso_not0 [all …]
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H A D | qs_electric_field_gradient.F | 434 iso1_last, iso2, iso2_first, iso2_last, l, l_iso, llmax, m1s, m2s, m_iso, max_iso_not0, & local 462 max_iso_not0 = harmonics%max_iso_not0 482 CPASSERT(max_iso_not0_local .LE. max_iso_not0)
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H A D | qs_epr_hyp.F | 190 DO iso = 1, harmonics%max_iso_not0 203 DO iso = 1, harmonics%max_iso_not0 253 DO iso = 1, harmonics%max_iso_not0
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H A D | qs_linres_epr_nablavks.F | 335 ALLOCATE (vh1_rad_h(grid_atom%nr, harmonics%max_iso_not0)) 336 ALLOCATE (vh1_rad_s(grid_atom%nr, harmonics%max_iso_not0)) 396 DO iso = 1, harmonics%max_iso_not0 411 DO iso = 1, harmonics%max_iso_not0
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H A D | qs_kind_types.F | 428 gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, & argument 460 INTEGER, INTENT(OUT), OPTIONAL :: max_iso_not0, max_s_harm local 649 IF (PRESENT(max_iso_not0)) THEN 651 max_iso_not0 = qs_kind%harmonics%max_iso_not0 653 max_iso_not0 = 0 825 max_iso_not0, max_s_harm, n, & local 888 max_iso_not0=max_iso_not0, & 1122 maxg_iso_not0 = MAX(maxg_iso_not0, max_iso_not0)
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H A D | qs_linres_atom_current.F | 646 max_iso_not0, max_iso_not0_local, max_max_iso_not0, max_nso, max_s_harm, maxl, maxlgto, & local 732 max_iso_not0 = harmonics%max_iso_not0 734 max_max_iso_not0 = MAX(max_iso_not0, damax_iso_not0) 789 CPASSERT(max_iso_not0_local .LE. max_iso_not0) 1256 max_max_iso_not0 = MAX(harmonics%max_iso_not0, harmonics%damax_iso_not0)
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H A D | qs_rho0_methods.F | 454 l_rho1_max = indso(1, harmonics%max_iso_not0) 463 IF (gapw_control%lrho1_eq_lrho0) harmonics%max_iso_not0 = &
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H A D | xas_tdp_atom.F | 3000 lmax12, lmin12, m1, m2, max_iso_not0, max_iso_not0_local, max_s_harm, maxl, maxso, n1, & local 3031 max_iso_not0 = harmonics%max_iso_not0 3033 CPASSERT(2*maxl .LE. indso(1, max_iso_not0)) 3051 CPASSERT(max_iso_not0_local .LE. max_iso_not0)
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H A D | qs_linres_epr_ownutils.F | 725 DO iso = 1, harmonics%max_iso_not0
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