overlap Subroutine

public subroutine overlap(s, basis, tol)

@brief Compute overlap and integrals @details Overlap integrals are computed using Gauss-Hermite quadrature formula @author Vladimir Mironov @date Mar, 2023 Initial release

@param[in,out] s packed matrix of overlap integrals @param[in] basis basis w/ SP-shells separated @param[in] tol 1-e exponential prefactor tolerance

Arguments

Type IntentOptional Attributes Name
real(kind=REAL64), intent(inout), CONTIGUOUS :: s(:)
type(basis_set), intent(in) :: basis
real(kind=REAL64), intent(in) :: tol

Calls

proc~~overlap~~CallsGraph proc~overlap overlap none~alloc~2 shpair_t%alloc proc~overlap->none~alloc~2 none~fetch_by_id shell_t%fetch_by_id proc~overlap->none~fetch_by_id none~shell_pair shpair_t%shell_pair proc~overlap->none~shell_pair proc~comp_kin_ovl_int1_prim comp_kin_ovl_int1_prim proc~overlap->proc~comp_kin_ovl_int1_prim proc~update_triang_matrix update_triang_matrix proc~overlap->proc~update_triang_matrix proc~doquadgausshermite doQuadGaussHermite proc~comp_kin_ovl_int1_prim->proc~doquadgausshermite abrt abrt proc~doquadgausshermite->abrt

Called by

proc~~overlap~~CalledByGraph proc~overlap overlap proc~huckel_guess huckel_guess proc~huckel_guess->proc~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