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Searched refs:max_iso_not0 (Results 1 – 25 of 26) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_harmonics_atom.F32 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 …]
H A Dhartree_local_methods.F315 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 …]
H A Dqs_rho_atom_methods.F152 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 …]
H A Dqs_linres_types.F1026 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 …]
H A Dqs_vxc_atom.F782 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 …]
H A Dqs_electric_field_gradient.F434 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)
H A Dqs_epr_hyp.F190 DO iso = 1, harmonics%max_iso_not0
203 DO iso = 1, harmonics%max_iso_not0
253 DO iso = 1, harmonics%max_iso_not0
H A Dqs_linres_epr_nablavks.F343 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
H A Dqs_kind_types.F430 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)
H A Dqs_linres_atom_current.F646 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)
H A Dqs_rho0_methods.F445 l_rho1_max = indso(1, harmonics%max_iso_not0)
454 IF (gapw_control%lrho1_eq_lrho0) harmonics%max_iso_not0 = &
H A Dxas_tdp_atom.F3061 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_harmonics_atom.F32 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 …]
H A Dhartree_local_methods.F327 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 …]
H A Dqs_rho_atom_methods.F154 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 …]
H A Dqs_linres_types.F1026 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 …]
H A Dqs_vxc_atom.F765 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 …]
H A Dqs_electric_field_gradient.F434 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)
H A Dqs_epr_hyp.F190 DO iso = 1, harmonics%max_iso_not0
203 DO iso = 1, harmonics%max_iso_not0
253 DO iso = 1, harmonics%max_iso_not0
H A Dqs_linres_epr_nablavks.F335 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
H A Dqs_kind_types.F428 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)
H A Dqs_linres_atom_current.F646 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)
H A Dqs_rho0_methods.F454 l_rho1_max = indso(1, harmonics%max_iso_not0)
463 IF (gapw_control%lrho1_eq_lrho0) harmonics%max_iso_not0 = &
H A Dxas_tdp_atom.F3000 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)
H A Dqs_linres_epr_ownutils.F725 DO iso = 1, harmonics%max_iso_not0

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