Home
last modified time | relevance | path

Searched refs:order_geo_mom (Results 1 – 21 of 21) sorted by relevance

/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/carmom/
H A Dcarmom_deriv.F9048 order_mom, order_geo_mom, num_mom, num_geo_mom, geo_mom_cints) argument
57 integer, intent(in) :: order_geo_mom local
92 if (order_mom/=order_low_mom+order_geo_mom) &
106 allocate(coeff_mom(0:order_mom,0:order_geo_mom), stat=ierr)
109 (order_mom+1)*(order_geo_mom+1))
112 do x_mom = 1, order_geo_mom
119 do x_mom = order_geo_mom+1, order_mom
122 do x_geo = 1, order_geo_mom-1
128 do z_geo = 0, order_geo_mom
129 do y_geo = 0, order_geo_mom-z_geo
[all …]
H A Dcontr_cgto_carmom.F9066 order_geo_mom, num_cents, idx_cent, order_cent, & argument
91 integer, intent(in) :: order_geo_mom local
175 order_mom, order_geo_mom, STDOUT)
185 order_geo_mom, num_cgto_bra, num_cgto_ket, &
243 order_part_cent(3) = order_geo_mom
282 num_geo_mom = (order_geo_mom+1)*(order_geo_mom+2)/2
372 integer, intent(in) :: order_geo_mom local
438 order_low_mom = order_mom-order_geo_mom
518 if (order_geo_mom==0) then
555 order_mom, order_geo_mom, (order_mom+1)*(order_mom+2)/2, &
[all …]
H A Dcontr_csgto_carmom.F9068 order_geo_mom, num_cents, idx_cent, order_cent, & argument
93 integer, intent(in) :: order_geo_mom local
176 order_mom, order_geo_mom, STDOUT)
186 order_geo_mom, num_sgto_bra, num_sgto_ket, &
244 order_part_cent(3) = order_geo_mom
283 num_geo_mom = (order_geo_mom+1)*(order_geo_mom+2)/2
374 integer, intent(in) :: order_geo_mom local
446 order_low_mom = order_mom-order_geo_mom
564 if (order_geo_mom==0) then
595 order_mom, order_geo_mom, (order_mom+1)*(order_mom+2)/2, &
[all …]
H A Dcontr_sgto_carmom.F9066 order_geo_mom, num_cents, idx_cent, order_cent, & argument
91 integer, intent(in) :: order_geo_mom local
174 order_mom, order_geo_mom, STDOUT)
184 order_geo_mom, num_sgto_bra, num_sgto_ket, &
242 order_part_cent(3) = order_geo_mom
281 num_geo_mom = (order_geo_mom+1)*(order_geo_mom+2)/2
371 integer, intent(in) :: order_geo_mom local
448 order_low_mom = order_mom-order_geo_mom
634 if (order_geo_mom==0) then
665 order_mom, order_geo_mom, (order_mom+1)*(order_mom+2)/2, &
[all …]
H A Dlcgto_zero_carmom.F9063 order_geo_mom, order_mom, order_elec, & argument
303 order_mom, order_geo_mom, &
347 order_mom, order_geo_mom, & argument
367 integer, intent(in) :: order_geo_mom local
433 low_order_mom = order_mom-order_geo_mom
472 if (order_geo_mom==0) then
550 if (order_geo_mom>0) then
551 call carmom_deriv(order_mom, low_order_mom, order_geo_mom, &
556 (order_geo_mom+1)*(order_geo_mom+2)/2, &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/nucpot/
H A Dcontr_cgto_nucpot.F9072 order_geo_pot, order_geo_mom, num_cents, & argument
101 integer, intent(in) :: order_geo_mom local
191 order_geo_mom, STDOUT)
201 order_geo_ket, order_geo_pot, order_geo_mom, &
205 if ((order_mom==0 .or. idx_diporg<=MAX_IDX_NON) .and. order_geo_mom==0) then
227 dim_geo_mom = (order_geo_mom+1)*(order_geo_mom+2)/2
359 integer, intent(in) :: order_geo_mom local
428 order_low_mom = order_mom-order_geo_mom
506 if (order_geo_mom==0) then
541 low_mom_cints, order_mom, order_geo_mom, &
[all …]
H A Dcontr_sgto_nucpot.F9072 order_geo_pot, order_geo_mom, num_cents, & argument
101 integer, intent(in) :: order_geo_mom local
191 order_geo_mom, STDOUT)
201 order_geo_ket, order_geo_pot, order_geo_mom, &
205 if ((order_mom==0 .or. idx_diporg<=MAX_IDX_NON) .and. order_geo_mom==0) then
227 dim_geo_mom = (order_geo_mom+1)*(order_geo_mom+2)/2
359 integer, intent(in) :: order_geo_mom local
439 order_low_mom = order_mom-order_geo_mom
633 if (order_geo_mom==0) then
664 low_mom_cints, order_mom, order_geo_mom, &
[all …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/
H A Ddump_info.F90160 integer, intent(in) :: order_geo_mom local
174 order_geo_mom
196 order_geo_mom, io_viewer) argument
207 integer, intent(in) :: order_geo_mom local
230 order_geo_mom
263 integer, intent(in) :: order_geo_mom local
286 order_geo_mom
320 integer, intent(in) :: order_geo_mom local
343 order_geo_mom
378 integer, intent(in) :: order_geo_mom local
[all …]
H A Dgen1int_geom.F90892 order_geo_bra, order_geo_ket, order_geo_mom, & argument
925 integer, optional, intent(in) :: order_geo_mom local
966 if (present(order_geo_mom)) then
967 p_order_geo_mom = order_geo_mom
1465 order_geo_pot, order_geo_mom, & argument
1501 integer, optional, intent(in) :: order_geo_mom local
1549 if (present(order_geo_mom)) then
1550 p_order_geo_mom = order_geo_mom
2074 integer, optional, intent(in) :: order_geo_mom local
2121 if (present(order_geo_mom)) then
[all …]
H A Dgen1int_carmom.F90989 order_geo_mom=0, &
1051 order_geo_mom=0, &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/ecp/
H A Dcontr_cgto_ecp_local.F9072 order_geo_mom, order_mom, order_elec, & argument
100 integer, intent(in) :: order_geo_mom local
191 (/order_geo_nuc,order_geo_mom/), order_mom, &
202 order_geo_nuc, order_geo_mom, order_mom, &
330 order_geo_nuc, order_geo_mom, order_mom, & argument
352 integer, intent(in) :: order_geo_mom local
424 order_low_mom = order_mom-order_geo_mom
504 if (order_geo_mom==0) then
543 low_mom_cints, order_geo_mom, order_mom, &
544 (order_geo_mom+1)*(order_geo_mom+2)/2, &
H A Dcontr_cgto_ecp_non.F9072 order_geo_mom, order_mom, order_elec, & argument
100 integer, intent(in) :: order_geo_mom local
191 (/order_geo_nuc,order_geo_mom/), order_mom, &
202 order_geo_nuc, order_geo_mom, order_mom, &
330 order_geo_nuc, order_geo_mom, order_mom, & argument
352 integer, intent(in) :: order_geo_mom local
424 order_low_mom = order_mom-order_geo_mom
504 if (order_geo_mom==0) then
543 low_mom_cints, order_geo_mom, order_mom, &
544 (order_geo_mom+1)*(order_geo_mom+2)/2, &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/isdpot/
H A Dcontr_cgto_isdpot.F9071 order_geo_mom, order_mom, order_elec, & argument
100 integer, intent(in) :: order_geo_mom local
191 (/order_geo_nuc,order_geo_mom/), order_mom, &
202 order_geo_nuc, order_geo_mom, order_mom, &
330 order_geo_nuc, order_geo_mom, order_mom, & argument
353 integer, intent(in) :: order_geo_mom local
425 order_low_mom = order_mom-order_geo_mom
505 if (order_geo_mom==0) then
544 low_mom_cints, order_geo_mom, order_mom, &
545 (order_geo_mom+1)*(order_geo_mom+2)/2, &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/mcp1/
H A Dcontr_cgto_mcp1_core.F9072 order_geo_mom, order_mom, order_elec, & argument
100 integer, intent(in) :: order_geo_mom local
191 (/order_geo_nuc,order_geo_mom/), order_mom, &
202 order_geo_nuc, order_geo_mom, order_mom, &
330 order_geo_nuc, order_geo_mom, order_mom, & argument
352 integer, intent(in) :: order_geo_mom local
424 order_low_mom = order_mom-order_geo_mom
504 if (order_geo_mom==0) then
543 low_mom_cints, order_geo_mom, order_mom, &
544 (order_geo_mom+1)*(order_geo_mom+2)/2, &
H A Dcontr_cgto_mcp1_pot.F9072 order_geo_mom, order_mom, order_elec, & argument
100 integer, intent(in) :: order_geo_mom local
191 (/order_geo_nuc,order_geo_mom/), order_mom, &
202 order_geo_nuc, order_geo_mom, order_mom, &
330 order_geo_nuc, order_geo_mom, order_mom, & argument
352 integer, intent(in) :: order_geo_mom local
424 order_low_mom = order_mom-order_geo_mom
504 if (order_geo_mom==0) then
543 low_mom_cints, order_geo_mom, order_mom, &
544 (order_geo_mom+1)*(order_geo_mom+2)/2, &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/dso/
H A Dcontr_cgto_dso.F9071 order_geo_mom, order_mom, order_elec, & argument
100 integer, intent(in) :: order_geo_mom local
191 (/order_geo_nuc,order_geo_mom/), order_mom, &
202 order_geo_nuc, order_geo_mom, order_mom, &
330 order_geo_nuc, order_geo_mom, order_mom, & argument
353 integer, intent(in) :: order_geo_mom local
425 order_low_mom = order_mom-order_geo_mom
505 if (order_geo_mom==0) then
544 low_mom_cints, order_geo_mom, order_mom, &
545 (order_geo_mom+1)*(order_geo_mom+2)/2, &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/delta/
H A Dcontr_cgto_delta.F9070 order_geo_pot, order_geo_mom, num_cents, & argument
99 integer, intent(in) :: order_geo_mom local
189 order_geo_mom, STDOUT)
205 order_geo_ket, order_geo_pot, order_geo_mom, &
341 order_geo_ket, order_geo_pot, order_geo_mom, & argument
365 integer, intent(in) :: order_geo_mom local
434 order_low_mom = order_mom-order_geo_mom
512 if (order_geo_mom==0) then
547 low_mom_cints, order_mom, order_geo_mom, &
549 (order_geo_mom+1)*(order_geo_mom+2)/2, contr_ints)
H A Dcontr_sgto_delta.F9070 order_geo_pot, order_geo_mom, num_cents, & argument
99 integer, intent(in) :: order_geo_mom local
189 order_geo_mom, STDOUT)
205 order_geo_ket, order_geo_pot, order_geo_mom, &
340 order_geo_ket, order_geo_pot, order_geo_mom, & argument
364 integer, intent(in) :: order_geo_mom local
444 order_low_mom = order_mom-order_geo_mom
638 if (order_geo_mom==0) then
669 low_mom_cints, order_mom, order_geo_mom, &
671 (order_geo_mom+1)*(order_geo_mom+2)/2, contr_ints)
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/gaupot/
H A Dcontr_cgto_gaupot.F9071 order_geo_pot, order_geo_mom, num_cents, & argument
101 integer, intent(in) :: order_geo_mom local
192 order_geo_pot, order_geo_mom, STDOUT)
203 order_geo_mom, num_cgto_bra, num_cgto_ket, &
337 order_geo_mom, num_cgto_bra, num_cgto_ket, & argument
362 integer, intent(in) :: order_geo_mom local
432 order_low_mom = order_mom-order_geo_mom
510 if (order_geo_mom==0) then
545 low_mom_cints, order_mom, order_geo_mom, &
547 (order_geo_mom+1)*(order_geo_mom+2)/2, contr_ints)
H A Dcontr_sgto_gaupot.F9071 order_geo_pot, order_geo_mom, num_cents, & argument
101 integer, intent(in) :: order_geo_mom local
192 order_geo_pot, order_geo_mom, STDOUT)
203 order_geo_mom, num_sgto_bra, num_sgto_ket, &
337 order_geo_mom, num_sgto_bra, num_sgto_ket, & argument
362 integer, intent(in) :: order_geo_mom local
443 order_low_mom = order_mom-order_geo_mom
637 if (order_geo_mom==0) then
668 low_mom_cints, order_mom, order_geo_mom, &
670 (order_geo_mom+1)*(order_geo_mom+2)/2, contr_ints)
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/doc/
H A Dmanual.tex1123 order_geo_mom, order_mom, order_elec, &
1180 order_geo_mom, order_mom, order_elec, &
1231 order_geo_mom, order_mom, order_elec, &