basis_overlap Subroutine

public subroutine basis_overlap(s, basis1, basis2, tol)

@brief Compute overlap matrix between two basis sets @details Overlap integrals are computed using Gauss-Hermite quadrature formula @author Igor S. Gerasimov @date Oct, 2022 Initial release

@param[in,out] s unpacked matrix of overlap integrals @param[in] basis1 basis w/ SP-shells separated @param[in] basis2 basis w/ SP-shells separated @param[in] tol 1-e exponential prefactor tolerance (should be ~tol_int*log(10.0_dp))

Arguments

Type IntentOptional Attributes Name
real(kind=REAL64), intent(inout), CONTIGUOUS :: s(:,:)
type(basis_set), intent(in) :: basis1
type(basis_set), intent(in) :: basis2
real(kind=REAL64), intent(in) :: tol

Calls

proc~~basis_overlap~~CallsGraph proc~basis_overlap basis_overlap none~alloc2 shpair_t%alloc2 proc~basis_overlap->none~alloc2 none~fetch_by_id shell_t%fetch_by_id proc~basis_overlap->none~fetch_by_id none~shell_pair2 shpair_t%shell_pair2 proc~basis_overlap->none~shell_pair2 proc~comp_kin_ovl_int1_prim comp_kin_ovl_int1_prim proc~basis_overlap->proc~comp_kin_ovl_int1_prim proc~update_rectangular_matrix update_rectangular_matrix proc~basis_overlap->proc~update_rectangular_matrix proc~doquadgausshermite doQuadGaussHermite proc~comp_kin_ovl_int1_prim->proc~doquadgausshermite abrt abrt proc~doquadgausshermite->abrt

Called by

proc~~basis_overlap~~CalledByGraph proc~basis_overlap basis_overlap 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~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