/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/ecp/ |
H A D | contr_cgto_ecp_local.F90 | 73 num_cart_bra, num_cart_ket, num_opt, contr_ints) argument 103 integer, intent(in) :: num_cart_bra local 106 real(REALK), intent(out) :: contr_ints(num_cart_bra,num_contr_bra, & 355 integer, intent(in) :: num_cart_bra local 358 real(REALK), intent(out) :: contr_ints(num_cart_bra,num_contr_bra, & 467 allocate(cart_pints(num_cart_bra,num_cart_ket,num_geo_opt, & 471 num_cart_bra*num_cart_ket*num_geo_opt*num_prim_bra*num_prim_ket, & 510 num_cart_bra, num_cart_ket, num_geo_opt, & 518 allocate(low_mom_cints(num_cart_bra,num_contr_bra, & 522 num_cart_bra*num_contr_bra*num_cart_ket*num_contr_ket*num_geo_opt, & [all …]
|
H A D | contr_cgto_ecp_non.F90 | 73 num_cart_bra, num_cart_ket, num_opt, contr_ints) argument 103 integer, intent(in) :: num_cart_bra local 106 real(REALK), intent(out) :: contr_ints(num_cart_bra,num_contr_bra, & 355 integer, intent(in) :: num_cart_bra local 358 real(REALK), intent(out) :: contr_ints(num_cart_bra,num_contr_bra, & 467 allocate(cart_pints(num_cart_bra,num_cart_ket,num_geo_opt, & 471 num_cart_bra*num_cart_ket*num_geo_opt*num_prim_bra*num_prim_ket, & 510 num_cart_bra, num_cart_ket, num_geo_opt, & 518 allocate(low_mom_cints(num_cart_bra,num_contr_bra, & 522 num_cart_bra*num_contr_bra*num_cart_ket*num_contr_ket*num_geo_opt, & [all …]
|
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/isdpot/ |
H A D | contr_cgto_isdpot.F90 | 72 num_cart_bra, num_cart_ket, num_opt, contr_ints) argument 103 integer, intent(in) :: num_cart_bra local 106 real(REALK), intent(out) :: contr_ints(num_cart_bra,num_contr_bra, & 356 integer, intent(in) :: num_cart_bra local 359 real(REALK), intent(out) :: contr_ints(num_cart_bra,num_contr_bra, & 468 allocate(cart_pints(num_cart_bra,num_cart_ket,num_geo_opt, & 472 num_cart_bra*num_cart_ket*num_geo_opt*num_prim_bra*num_prim_ket, & 511 num_cart_bra, num_cart_ket, num_geo_opt, & 519 allocate(low_mom_cints(num_cart_bra,num_contr_bra, & 523 num_cart_bra*num_contr_bra*num_cart_ket*num_contr_ket*num_geo_opt, & [all …]
|
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/mcp1/ |
H A D | contr_cgto_mcp1_core.F90 | 73 num_cart_bra, num_cart_ket, num_opt, contr_ints) argument 103 integer, intent(in) :: num_cart_bra local 106 real(REALK), intent(out) :: contr_ints(num_cart_bra,num_contr_bra, & 355 integer, intent(in) :: num_cart_bra local 358 real(REALK), intent(out) :: contr_ints(num_cart_bra,num_contr_bra, & 467 allocate(cart_pints(num_cart_bra,num_cart_ket,num_geo_opt, & 471 num_cart_bra*num_cart_ket*num_geo_opt*num_prim_bra*num_prim_ket, & 510 num_cart_bra, num_cart_ket, num_geo_opt, & 518 allocate(low_mom_cints(num_cart_bra,num_contr_bra, & 522 num_cart_bra*num_contr_bra*num_cart_ket*num_contr_ket*num_geo_opt, & [all …]
|
H A D | contr_cgto_mcp1_pot.F90 | 73 num_cart_bra, num_cart_ket, num_opt, contr_ints) argument 103 integer, intent(in) :: num_cart_bra local 106 real(REALK), intent(out) :: contr_ints(num_cart_bra,num_contr_bra, & 355 integer, intent(in) :: num_cart_bra local 358 real(REALK), intent(out) :: contr_ints(num_cart_bra,num_contr_bra, & 467 allocate(cart_pints(num_cart_bra,num_cart_ket,num_geo_opt, & 471 num_cart_bra*num_cart_ket*num_geo_opt*num_prim_bra*num_prim_ket, & 510 num_cart_bra, num_cart_ket, num_geo_opt, & 518 allocate(low_mom_cints(num_cart_bra,num_contr_bra, & 522 num_cart_bra*num_contr_bra*num_cart_ket*num_contr_ket*num_geo_opt, & [all …]
|
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/dso/ |
H A D | contr_cgto_dso.F90 | 72 num_cart_bra, num_cart_ket, num_opt, contr_ints) argument 103 integer, intent(in) :: num_cart_bra local 106 real(REALK), intent(out) :: contr_ints(num_cart_bra,num_contr_bra, & 356 integer, intent(in) :: num_cart_bra local 359 real(REALK), intent(out) :: contr_ints(num_cart_bra,num_contr_bra, & 468 allocate(cart_pints(num_cart_bra,num_cart_ket,num_geo_opt, & 472 num_cart_bra*num_cart_ket*num_geo_opt*num_prim_bra*num_prim_ket, & 511 num_cart_bra, num_cart_ket, num_geo_opt, & 519 allocate(low_mom_cints(num_cart_bra,num_contr_bra, & 523 num_cart_bra*num_contr_bra*num_cart_ket*num_contr_ket*num_geo_opt, & [all …]
|
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/carmom/ |
H A D | lcgto_zero_carmom.F90 | 64 num_cart_bra, num_cart_ket, num_opt, contr_ints) argument 305 num_cart_bra, num_cart_ket, &
|
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/doc/ |
H A D | manual.tex | 1124 num_cart_bra, num_cart_ket, num_opt, gen_ints) 1134 contr_ints(num_cart_bra,num_contr_bra,num_cart_ket,num_contr_ket, & 1181 num_cart_bra, num_cart_ket, num_opt, gen_ints) 1190 contr_ints(num_cart_bra,num_contr_bra,num_cart_ket,num_contr_ket, & 1232 num_cart_bra, num_cart_ket, num_opt, contr_ints) 1236 contr_ints(num_cart_bra,num_contr_bra,num_cart_ket,num_contr_ket, &
|