comp_kin_ovl_int1_prim Subroutine

public subroutine comp_kin_ovl_int1_prim(cp, id, dokinetic, sblk, tblk)

@brief Compute primitive block of overlap and kinetic energy 1e integrals @param[in] cp shell pair data @param[in] id current pair of primitives @param[in] dokinetic if .FALSE. compute only overlap integrals @param[inout] sblk block of 1e overlap integrals @param[inout] tblk block of 1e kinetic energy integrals @author Vladimir Mironov @date Sep, 2018 Initial release

Arguments

Type IntentOptional Attributes Name
type(shpair_t), intent(in) :: cp
integer, intent(in) :: id
logical, intent(in) :: dokinetic
real(kind=REAL64), intent(inout), CONTIGUOUS :: sblk(:)
real(kind=REAL64), intent(inout), CONTIGUOUS :: tblk(:)

Calls

proc~~comp_kin_ovl_int1_prim~~CallsGraph proc~comp_kin_ovl_int1_prim comp_kin_ovl_int1_prim proc~doquadgausshermite doQuadGaussHermite proc~comp_kin_ovl_int1_prim->proc~doquadgausshermite abrt abrt proc~doquadgausshermite->abrt

Called by

proc~~comp_kin_ovl_int1_prim~~CalledByGraph proc~comp_kin_ovl_int1_prim comp_kin_ovl_int1_prim proc~basis_overlap basis_overlap proc~basis_overlap->proc~comp_kin_ovl_int1_prim proc~omp_hst omp_hst proc~omp_hst->proc~comp_kin_ovl_int1_prim proc~overlap overlap proc~overlap->proc~comp_kin_ovl_int1_prim proc~get_structures_ao_overlap get_structures_ao_overlap proc~get_structures_ao_overlap->proc~basis_overlap proc~huckel_guess huckel_guess proc~huckel_guess->proc~basis_overlap proc~huckel_guess->proc~overlap proc~int1e int1e proc~int1e->proc~omp_hst proc~get_structures_ao_overlap_c get_structures_ao_overlap_C proc~get_structures_ao_overlap_c->proc~get_structures_ao_overlap proc~guess_huckel guess_huckel proc~guess_huckel->proc~huckel_guess proc~guess_huckel_c guess_huckel_C proc~guess_huckel_c->proc~guess_huckel