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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dhfx_screening_methods.F169 nsetb = basis_parameter(jkind)%nset
170 nsgfb => basis_parameter(jkind)%nsgf
239 nsetb = basis_parameter(jkind)%nset
375 nseta = basis_parameter(ikind)%nset
376 zeta => basis_parameter(ikind)%zet
485 nseta = basis_parameter(ikind)%nset
486 zeta => basis_parameter(ikind)%zet
568 nseta = basis_parameter(ikind)%nset
569 zeta => basis_parameter(ikind)%zet
724 nseta = basis_parameter(ikind)%nset
[all …]
H A Dhfx_communication.F116 nseta = basis_parameter(ikind)%nset
117 nsgfa => basis_parameter(ikind)%nsgf
119 nsetb = basis_parameter(jkind)%nset
120 nsgfb => basis_parameter(jkind)%nsgf
267 nseta = basis_parameter(ikind)%nset
268 nsgfa => basis_parameter(ikind)%nsgf
270 nsetb = basis_parameter(jkind)%nset
271 nsgfb => basis_parameter(jkind)%nsgf
337 basis_parameter => actual_x_data%basis_parameter
478 basis_parameter(ikind)%nsgf_total*basis_parameter(jkind)%nsgf_total
[all …]
H A Dhfx_types.F407 POINTER :: basis_parameter component
877 ALLOCATE (basis_parameter(nkind))
915 basis_parameter(ikind)%nsgfl = 0
916 nset = basis_parameter(ikind)%nset
935 npgfa => basis_parameter(ikind)%npgf
936 nseta = basis_parameter(ikind)%nset
937 nl_a => basis_parameter(ikind)%nsgfl
955 nseta = basis_parameter(ikind)%nset
958 npgfa => basis_parameter(ikind)%npgf
1002 DO i = 1, SIZE(basis_parameter)
[all …]
H A Dmp2_ri_libint.F809 zetc => basis_parameter(kkind)%zet
1100 basis_parameter => actual_x_data%basis_parameter
1251 nseta = basis_parameter(ikind)%nset
1252 npgfa => basis_parameter(ikind)%npgf
1253 la_max => basis_parameter(ikind)%lmax
1254 nsgfa => basis_parameter(ikind)%nsgf
1292 lb_max => basis_parameter(jkind)%lmax
1293 nsetb = basis_parameter(jkind)%nset
1294 npgfb => basis_parameter(jkind)%npgf
1296 sphi_b => basis_parameter(jkind)%sphi
[all …]
H A Dhfx_energy_potential.F439 basis_parameter => actual_x_data%basis_parameter
497 nseta = basis_parameter(ikind)%nset
498 npgfa => basis_parameter(ikind)%npgf
499 la_max => basis_parameter(ikind)%lmax
500 nsgfa => basis_parameter(ikind)%nsgf
532 lb_max => basis_parameter(jkind)%lmax
533 nsetb = basis_parameter(jkind)%nset
534 npgfb => basis_parameter(jkind)%npgf
537 nsgfb => basis_parameter(jkind)%nsgf
1860 nseta = basis_parameter(ikind)%nset
[all …]
H A Dmp2_direct_method.F295 nsgfb => basis_parameter(jkind)%nsgf
296 nsgfa => basis_parameter(ikind)%nsgf
329 nsgfb => basis_parameter(jkind)%nsgf
330 nsgfa => basis_parameter(ikind)%nsgf
378 npgfa => basis_parameter(ikind)%npgf
379 nseta = basis_parameter(ikind)%nset
380 zeta => basis_parameter(ikind)%zet
381 nsgfa => basis_parameter(ikind)%nsgf
390 npgfb => basis_parameter(jkind)%npgf
391 nsetb = basis_parameter(jkind)%nset
[all …]
H A Dhfx_derivatives.F377 basis_parameter => actual_x_data%basis_parameter
444 lb_max => basis_parameter(jkind)%lmax
445 npgfb => basis_parameter(jkind)%npgf
446 nsetb = basis_parameter(jkind)%nset
448 sphi_b => basis_parameter(jkind)%sphi
449 nsgfb => basis_parameter(jkind)%nsgf
594 nseta = basis_parameter(ikind)%nset
595 npgfa => basis_parameter(ikind)%npgf
596 la_max => basis_parameter(ikind)%lmax
597 nsgfa => basis_parameter(ikind)%nsgf
[all …]
H A Dhfx_load_balance_methods.F239 kind_of, basis_parameter, pmax_set, pmax_atom, &
2016 kind_of, basis_parameter, particle_set, &
2021 kind_of, basis_parameter, particle_set, &
2034 nsgfa => basis_parameter(ikind)%nsgf
2035 nsgfb => basis_parameter(jkind)%nsgf
2036 npgfa => basis_parameter(ikind)%npgf
2037 npgfb => basis_parameter(jkind)%npgf
2059 nsgfc => basis_parameter(kkind)%nsgf
2060 nsgfd => basis_parameter(lkind)%nsgf
2061 npgfc => basis_parameter(kkind)%npgf
[all …]
H A Dhfx_pair_list_methods.F457 …list(natom, list, set_list, i_start, i_end, j_start, j_end, kind_of, basis_parameter, particle_set… argument
467 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local
491 nseta = basis_parameter(ikind)%nset
496 nsetb = basis_parameter(jkind)%nset
552 …SUBROUTINE build_atomic_pair_list(natom, atomic_pair_list, kind_of, basis_parameter, particle_set,… argument
558 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local
583 nseta = basis_parameter(ikind)%nset
588 nsetb = basis_parameter(jkind)%nset
644 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local
673 nseta = basis_parameter(ikind)%nset
[all …]
H A Dmp2.F184 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local
351 CALL hfx_create_basis_types(basis_parameter, basis_info, qs_kind_set, do_admm_rpa_exx)
357 dimen = dimen + SUM(basis_parameter(ikind)%nsgf)
358 max_nset = MAX(max_nset, basis_parameter(ikind)%nset)
452 CALL build_index_table(natom, max_nset, mp2_biel%index_table, basis_parameter, kind_of)
788 CALL hfx_release_basis_types(basis_parameter)
817 PURE SUBROUTINE build_index_table(natom, max_nset, index_table, basis_parameter, kind_of) argument
820 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local
829 nset = basis_parameter(ikind)%nset
832 counter = counter + basis_parameter(ikind)%nsgf(iset)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dhfx_screening_methods.F169 nsetb = basis_parameter(jkind)%nset
170 nsgfb => basis_parameter(jkind)%nsgf
239 nsetb = basis_parameter(jkind)%nset
375 nseta = basis_parameter(ikind)%nset
376 zeta => basis_parameter(ikind)%zet
485 nseta = basis_parameter(ikind)%nset
486 zeta => basis_parameter(ikind)%zet
568 nseta = basis_parameter(ikind)%nset
569 zeta => basis_parameter(ikind)%zet
724 nseta = basis_parameter(ikind)%nset
[all …]
H A Dhfx_communication.F116 nseta = basis_parameter(ikind)%nset
117 nsgfa => basis_parameter(ikind)%nsgf
119 nsetb = basis_parameter(jkind)%nset
120 nsgfb => basis_parameter(jkind)%nsgf
267 nseta = basis_parameter(ikind)%nset
268 nsgfa => basis_parameter(ikind)%nsgf
270 nsetb = basis_parameter(jkind)%nset
271 nsgfb => basis_parameter(jkind)%nsgf
337 basis_parameter => actual_x_data%basis_parameter
478 basis_parameter(ikind)%nsgf_total*basis_parameter(jkind)%nsgf_total
[all …]
H A Dmp2_ri_libint.F809 zetc => basis_parameter(kkind)%zet
1100 basis_parameter => actual_x_data%basis_parameter
1251 nseta = basis_parameter(ikind)%nset
1252 npgfa => basis_parameter(ikind)%npgf
1253 la_max => basis_parameter(ikind)%lmax
1254 nsgfa => basis_parameter(ikind)%nsgf
1292 lb_max => basis_parameter(jkind)%lmax
1293 nsetb = basis_parameter(jkind)%nset
1294 npgfb => basis_parameter(jkind)%npgf
1296 sphi_b => basis_parameter(jkind)%sphi
[all …]
H A Dhfx_energy_potential.F439 basis_parameter => actual_x_data%basis_parameter
497 nseta = basis_parameter(ikind)%nset
498 npgfa => basis_parameter(ikind)%npgf
499 la_max => basis_parameter(ikind)%lmax
500 nsgfa => basis_parameter(ikind)%nsgf
532 lb_max => basis_parameter(jkind)%lmax
533 nsetb = basis_parameter(jkind)%nset
534 npgfb => basis_parameter(jkind)%npgf
537 nsgfb => basis_parameter(jkind)%nsgf
1860 nseta = basis_parameter(ikind)%nset
[all …]
H A Dhfx_types.F525 POINTER :: basis_parameter component
1544 ALLOCATE (basis_parameter(nkind))
1582 basis_parameter(ikind)%nsgfl = 0
1583 nset = basis_parameter(ikind)%nset
1602 npgfa => basis_parameter(ikind)%npgf
1603 nseta = basis_parameter(ikind)%nset
1604 nl_a => basis_parameter(ikind)%nsgfl
1622 nseta = basis_parameter(ikind)%nset
1625 npgfa => basis_parameter(ikind)%npgf
1669 DO i = 1, SIZE(basis_parameter)
[all …]
H A Dmp2_direct_method.F295 nsgfb => basis_parameter(jkind)%nsgf
296 nsgfa => basis_parameter(ikind)%nsgf
329 nsgfb => basis_parameter(jkind)%nsgf
330 nsgfa => basis_parameter(ikind)%nsgf
378 npgfa => basis_parameter(ikind)%npgf
379 nseta = basis_parameter(ikind)%nset
380 zeta => basis_parameter(ikind)%zet
381 nsgfa => basis_parameter(ikind)%nsgf
390 npgfb => basis_parameter(jkind)%npgf
391 nsetb = basis_parameter(jkind)%nset
[all …]
H A Dhfx_derivatives.F383 basis_parameter => actual_x_data%basis_parameter
450 lb_max => basis_parameter(jkind)%lmax
451 npgfb => basis_parameter(jkind)%npgf
452 nsetb = basis_parameter(jkind)%nset
454 sphi_b => basis_parameter(jkind)%sphi
455 nsgfb => basis_parameter(jkind)%nsgf
600 nseta = basis_parameter(ikind)%nset
601 npgfa => basis_parameter(ikind)%npgf
602 la_max => basis_parameter(ikind)%lmax
603 nsgfa => basis_parameter(ikind)%nsgf
[all …]
H A Dhfx_load_balance_methods.F236 kind_of, basis_parameter, pmax_set, pmax_atom, &
2006 kind_of, basis_parameter, particle_set, &
2011 kind_of, basis_parameter, particle_set, &
2024 nsgfa => basis_parameter(ikind)%nsgf
2025 nsgfb => basis_parameter(jkind)%nsgf
2026 npgfa => basis_parameter(ikind)%npgf
2027 npgfb => basis_parameter(jkind)%npgf
2049 nsgfc => basis_parameter(kkind)%nsgf
2050 nsgfd => basis_parameter(lkind)%nsgf
2051 npgfc => basis_parameter(kkind)%npgf
[all …]
H A Dhfx_pair_list_methods.F457 …list(natom, list, set_list, i_start, i_end, j_start, j_end, kind_of, basis_parameter, particle_set… argument
467 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local
491 nseta = basis_parameter(ikind)%nset
496 nsetb = basis_parameter(jkind)%nset
552 …SUBROUTINE build_atomic_pair_list(natom, atomic_pair_list, kind_of, basis_parameter, particle_set,… argument
558 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local
583 nseta = basis_parameter(ikind)%nset
588 nsetb = basis_parameter(jkind)%nset
644 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local
673 nseta = basis_parameter(ikind)%nset
[all …]
H A Dmp2.F180 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local
328 CALL hfx_create_basis_types(basis_parameter, basis_info, qs_kind_set, do_admm_rpa_exx)
334 dimen = dimen + SUM(basis_parameter(ikind)%nsgf)
335 max_nset = MAX(max_nset, basis_parameter(ikind)%nset)
451 CALL build_index_table(natom, max_nset, mp2_biel%index_table, basis_parameter, kind_of)
787 CALL hfx_release_basis_types(basis_parameter)
816 PURE SUBROUTINE build_index_table(natom, max_nset, index_table, basis_parameter, kind_of) argument
819 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local
828 nset = basis_parameter(ikind)%nset
831 counter = counter + basis_parameter(ikind)%nsgf(iset)