/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/carmom/ |
H A D | carmom_deriv.F90 | 48 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 …]
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H A D | contr_cgto_carmom.F90 | 66 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 …]
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H A D | contr_csgto_carmom.F90 | 68 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 …]
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H A D | contr_sgto_carmom.F90 | 66 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 …]
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H A D | lcgto_zero_carmom.F90 | 63 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, &
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/nucpot/ |
H A D | contr_cgto_nucpot.F90 | 72 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 …]
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H A D | contr_sgto_nucpot.F90 | 72 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 …]
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/ |
H A D | dump_info.F90 | 160 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 …]
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H A D | gen1int_geom.F90 | 892 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 …]
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H A D | gen1int_carmom.F90 | 989 order_geo_mom=0, & 1051 order_geo_mom=0, &
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/ecp/ |
H A D | contr_cgto_ecp_local.F90 | 72 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, &
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H A D | contr_cgto_ecp_non.F90 | 72 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, &
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/isdpot/ |
H A D | contr_cgto_isdpot.F90 | 71 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, &
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/mcp1/ |
H A D | contr_cgto_mcp1_core.F90 | 72 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, &
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H A D | contr_cgto_mcp1_pot.F90 | 72 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, &
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/dso/ |
H A D | contr_cgto_dso.F90 | 71 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, &
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/delta/ |
H A D | contr_cgto_delta.F90 | 70 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)
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H A D | contr_sgto_delta.F90 | 70 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)
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/gaupot/ |
H A D | contr_cgto_gaupot.F90 | 71 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)
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H A D | contr_sgto_gaupot.F90 | 71 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)
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/doc/ |
H A D | manual.tex | 1123 order_geo_mom, order_mom, order_elec, & 1180 order_geo_mom, order_mom, order_elec, & 1231 order_geo_mom, order_mom, order_elec, &
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