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/dports/science/cp2k-data/cp2k-7.1.0/tools/autotune_grid/
H A Dl_utils.F60 SUBROUTINE return_l_info(l_info,la_min,la_max,lb_min,lb_max,ithread, & argument
65 INTEGER :: la_min, la_max, lb_min, & local
89 lb = (lb_max*(lb_max+1))/2 + lb_min + 1
117 DO lzb=MAX(lb_min-lxb-lyb,0),lb_max-lxb-lyb
216 DO lb_min=0,lb_max
217 lb = (lb_max*(lb_max+1))/2 + lb_min + 1
236 DO lb_min=0,lb_max
237 lb = (lb_max*(lb_max+1))/2 + lb_min + 1
282 SUBROUTINE init_l_set_info_type(la_min,la_max,lb_min,lb_max,cmax,& argument
310 DO lzb=MAX(lb_min-lxb-lyb,0),lb_max-lxb-lyb
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H A Dqs_integrate_potential.F41 p(j)%lb_max,p(j)%zetb,p(j)%lb_min, &
54 lb_max,zetb,lb_min,& argument
64 INTEGER, INTENT(IN) :: lb_min local
126 radius=exp_radius_very_extended(la_min,la_max,lb_min,lb_max,ra=ra,rb=rb,rp=rp,&
138 lb_min_local=lb_min
298 DO lzb=MAX(lb_min-lxb-lyb,0),lb_max-lxb-lyb
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/autotune_grid/
H A Dl_utils.F60 SUBROUTINE return_l_info(l_info,la_min,la_max,lb_min,lb_max,ithread, & argument
65 INTEGER :: la_min, la_max, lb_min, & local
89 lb = (lb_max*(lb_max+1))/2 + lb_min + 1
117 DO lzb=MAX(lb_min-lxb-lyb,0),lb_max-lxb-lyb
216 DO lb_min=0,lb_max
217 lb = (lb_max*(lb_max+1))/2 + lb_min + 1
236 DO lb_min=0,lb_max
237 lb = (lb_max*(lb_max+1))/2 + lb_min + 1
282 SUBROUTINE init_l_set_info_type(la_min,la_max,lb_min,lb_max,cmax,& argument
310 DO lzb=MAX(lb_min-lxb-lyb,0),lb_max-lxb-lyb
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H A Dqs_integrate_potential.F41 p(j)%lb_max,p(j)%zetb,p(j)%lb_min, &
54 lb_max,zetb,lb_min,& argument
64 INTEGER, INTENT(IN) :: lb_min local
126 radius=exp_radius_very_extended(la_min,la_max,lb_min,lb_max,ra=ra,rb=rb,rp=rp,&
138 lb_min_local=lb_min
298 DO lzb=MAX(lb_min-lxb-lyb,0),lb_max-lxb-lyb
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dgeneric_os_integrals.F168 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, &
183 lb_min => fbb%lmin
296 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, &
313 lb_min => fbb%lmin
345 ncob = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1))
423 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, &
438 lb_min => fbb%lmin
554 lb_min => obb%lmin
716 lb_min => obb%lmin
850 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, &
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H A Ddebug_os_integrals.F66 lb_min = 0
93 DO mb = lb_min, lb_max
164 DO mb = lb_min, lb_max
220 lb_min = 0
255 DO mb = lb_min, lb_max
310 lb_max, npgfb, zetb, lb_min, & argument
354 DO mb = lb_min, lb_max
458 lb_min = lb_min1 + lb_min2
465 DO mb = lb_min, lb_max
565 lb_min = lb_min1 + lb_min2
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H A Dcommutator_rkinetic.F82 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
153 lb_min => basis_set_b%lmin
200 ncob = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1))
207 … lb_max(jset) + 1, lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), &
211 lb_max(jset), npgfb(jset), rpgfb(:, jset), lb_min(jset), &
286 SUBROUTINE comab_opr(la_max, npgfa, rpgfa, la_min, lb_max, npgfb, rpgfb, lb_min, & argument
292 INTEGER, INTENT(IN) :: lb_min local
305 ofb = ncoset(lb_min - 1)
323 DO lb = lb_min, lb_max
H A Dhfx_screening_methods.F73 la_min, la_max, lb_min, lb_max, & argument
98 DO lb = lb_min, lb_max
387 NULLIFY (lb_max, lb_min, npgfb, zetb)
390 lb_min => basis_parameter(jkind)%lmin
418 DO lb = lb_min(jset), lb_max(jset)
496 NULLIFY (lb_max, lb_min, npgfb, zetb)
499 lb_min => basis_parameter(jkind)%lmin
579 NULLIFY (lb_max, lb_min, npgfb, zetb)
582 lb_min => basis_parameter(jkind)%lmin
735 NULLIFY (lb_max, lb_min, npgfb, zetb)
[all …]
H A Dpao_potentials.F112 la1_min, la2_max, la2_min, lb_max, lb_min, N, na1, na2, nb, ncfga1, ncfga2, ncfgb, & local
143 lb_min = lpot
145 ncfgb = ncoset(lb_max) - ncoset(lb_min - 1)
194 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, &
203 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, &
H A Dpao_linpot_rotinv.F126 jshell_abs, kterm, la1_max, la1_min, la2_max, la2_min, lb_max, lb_min, lpot, N, na1, na2, & local
160 lb_min = 0
162 ncfgb = ncoset(lb_max) - ncoset(lb_min - 1)
226 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, &
339 jshell_abs, kterm, la1_max, la1_min, la2_max, la2_min, lb_max, lb_min, lpot, N, na1, na2, & local
402 lb_min = 0
404 ncfgb = ncoset(lb_max) - ncoset(lb_min - 1)
471 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, &
H A Dqs_overlap.F142 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
300 lb_min => basis_set_b%lmin
373 n2 = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1))
380 … lb_max(jset), lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), &
486 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
580 lb_min => basis_set_b%lmin
622 n2 = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1))
627 … lb_max(jset), lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), &
693 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
760 lb_min => basis_set_b%lmin
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dgeneric_os_integrals.F168 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, &
183 lb_min => fbb%lmin
296 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, &
313 lb_min => fbb%lmin
345 ncob = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1))
423 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, &
438 lb_min => fbb%lmin
554 lb_min => obb%lmin
716 lb_min => obb%lmin
850 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, &
[all …]
H A Ddebug_os_integrals.F66 lb_min = 0
93 DO mb = lb_min, lb_max
164 DO mb = lb_min, lb_max
220 lb_min = 0
255 DO mb = lb_min, lb_max
310 lb_max, npgfb, zetb, lb_min, & argument
354 DO mb = lb_min, lb_max
458 lb_min = lb_min1 + lb_min2
465 DO mb = lb_min, lb_max
565 lb_min = lb_min1 + lb_min2
[all …]
H A Dcommutator_rkinetic.F82 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
153 lb_min => basis_set_b%lmin
200 ncob = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1))
207 … lb_max(jset) + 1, lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), &
211 lb_max(jset), npgfb(jset), rpgfb(:, jset), lb_min(jset), &
286 SUBROUTINE comab_opr(la_max, npgfa, rpgfa, la_min, lb_max, npgfb, rpgfb, lb_min, & argument
292 INTEGER, INTENT(IN) :: lb_min local
305 ofb = ncoset(lb_min - 1)
323 DO lb = lb_min, lb_max
H A Dhfx_screening_methods.F73 la_min, la_max, lb_min, lb_max, & argument
98 DO lb = lb_min, lb_max
387 NULLIFY (lb_max, lb_min, npgfb, zetb)
390 lb_min => basis_parameter(jkind)%lmin
418 DO lb = lb_min(jset), lb_max(jset)
496 NULLIFY (lb_max, lb_min, npgfb, zetb)
499 lb_min => basis_parameter(jkind)%lmin
579 NULLIFY (lb_max, lb_min, npgfb, zetb)
582 lb_min => basis_parameter(jkind)%lmin
735 NULLIFY (lb_max, lb_min, npgfb, zetb)
[all …]
H A Dpao_potentials.F112 la1_min, la2_max, la2_min, lb_max, lb_min, N, na1, na2, nb, ncfga1, ncfga2, ncfgb, & local
143 lb_min = lpot
145 ncfgb = ncoset(lb_max) - ncoset(lb_min - 1)
194 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, &
203 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, &
H A Dpao_linpot_rotinv.F126 jshell_abs, kterm, la1_max, la1_min, la2_max, la2_min, lb_max, lb_min, lpot, N, na1, na2, & local
160 lb_min = 0
162 ncfgb = ncoset(lb_max) - ncoset(lb_min - 1)
226 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, &
339 jshell_abs, kterm, la1_max, la1_min, la2_max, la2_min, lb_max, lb_min, lpot, N, na1, na2, & local
402 lb_min = 0
404 ncfgb = ncoset(lb_max) - ncoset(lb_min - 1)
471 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, &
H A Dqs_overlap.F188 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
363 lb_min => basis_set_b%lmin
439 n2 = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1))
446 … lb_max(jset), lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), &
573 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
677 lb_min => basis_set_b%lmin
722 n2 = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1))
727 … lb_max(jset), lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), &
800 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
885 lb_min => basis_set_b%lmin
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/eri_mme/
H A Deri_mme_integrate.F68 SUBROUTINE eri_mme_2c_integrate(param, la_min, la_max, lb_min, lb_max, zeta, zetb, rab, & argument
71 INTEGER, INTENT(IN) :: la_min, la_max, lb_min, lb_max local
215 DO jco = ncoset(lb_min - 1) + 1, ncoset(lb_max)
412 CALL eri_mme_3c_collect_ortho(vol, la_min, la_max, lb_min, lb_max, lc_min, lc_max, &
612 DO jco = ncoset(lb_min - 1) + 1, ncoset(lb_max)
701 resc_b_init = (2.0_dp*zetb)**lb_min
711 lb_prev = lb_min
712 DO jco = ncoset(lb_min - 1) + 1, ncoset(lb_max)
792 resc_b_init = (2.0_dp*zetb)**lb_min
802 lb_prev = lb_min
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/eri_mme/
H A Deri_mme_integrate.F68 SUBROUTINE eri_mme_2c_integrate(param, la_min, la_max, lb_min, lb_max, zeta, zetb, rab, & argument
71 INTEGER, INTENT(IN) :: la_min, la_max, lb_min, lb_max local
215 DO jco = ncoset(lb_min - 1) + 1, ncoset(lb_max)
412 CALL eri_mme_3c_collect_ortho(vol, la_min, la_max, lb_min, lb_max, lc_min, lc_max, &
612 DO jco = ncoset(lb_min - 1) + 1, ncoset(lb_max)
701 resc_b_init = (2.0_dp*zetb)**lb_min
711 lb_prev = lb_min
712 DO jco = ncoset(lb_min - 1) + 1, ncoset(lb_max)
792 resc_b_init = (2.0_dp*zetb)**lb_min
802 lb_prev = lb_min
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/grid/
H A Dgrid_collocate.F88 lb_max, zetb, lb_min, & argument
98 INTEGER, INTENT(IN) :: lb_min local
125 lb_min_local = MAX(lb_min - 1, 0)
137 DO lzb = MAX(lb_min - lxb - lyb, 0), lb_max - lxb - lyb
156 lb_min_local = MAX(lb_min - 1, 0)
188 lb_min_local = MAX(lb_min - 1, 0)
220 lb_min_local = MAX(lb_min - 1, 0)
254 lb_min_local = MAX(lb_min - 2, 0)
282 lb_min_local = MAX(lb_min - 2, 0)
314 lb_min_local = MAX(lb_min - 1, 0)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dai_fermi_contact.F69 lb_max, lb_min, npgfb, rpgfb, zetb, & argument
73 INTEGER, INTENT(IN) :: lb_max, lb_min, npgfb local
120 DO lb = lb_min, lb_max
H A Dai_operator_ra2m.F71 lb_max, lb_min, npgfb, zetb, & argument
75 INTEGER, INTENT(IN) :: lb_max, lb_min, npgfb local
115 ofb = ncoset(lb_min - 1)
141 DO lb = lb_min, lb_max
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dai_fermi_contact.F69 lb_max, lb_min, npgfb, rpgfb, zetb, & argument
73 INTEGER, INTENT(IN) :: lb_max, lb_min, npgfb local
120 DO lb = lb_min, lb_max
H A Dai_operator_ra2m.F71 lb_max, lb_min, npgfb, zetb, & argument
75 INTEGER, INTENT(IN) :: lb_max, lb_min, npgfb local
115 ofb = ncoset(lb_min - 1)
141 DO lb = lb_min, lb_max

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