doQuadGaussHermite Subroutine

public subroutine doQuadGaussHermite(tint, t, rij, ri, rj, ni, nj)

@brief Gauss-Hermite quadrature using minimum point formula @details Compute: xint = sum( w(1:npts,npts) * (h(1:npts,npts)t+dxi)(ni-1) * (h(1:npts,npts)t+dxj)(nj-1) ) yint = sum( w(1:npts,npts) * (h(1:npts,npts)*t+dyi)(ni-1) * (h(1:npts,npts)t+dyj)(nj-1) ) zint = sum( w(1:npts,npts) * (h(1:npts,npts)t+dzi)(ni-1) * (h(1:npts,npts)*t+dzj)(nj-1) )

Note

Use of I functions will let NI run up to 7 (S=1, P=2, ..., I=7) Use of I functions will let NJ run up to 9 (for K.E. ints) Use of I functions requires NPTS=8 to do kinetic energy integrals. @param[out] xint x-component of the integral @param[out] yint y-component of the integral @param[out] zint z-component of the integral @param[out] t inverse square root of total exponent @param[out] x0 x-coord. of the center of primitive pair @param[out] y0 y-coord. of the center of primitive pair @param[out] z0 z-coord. of the center of primitive pair @param[out] xi x-coord. of the center of 1st primitive @param[out] yi y-coord. of the center of 1st primitive @param[out] zi z-coord. of the center of 1st primitive @param[out] xj x-coord. of the center of 2nd primitive @param[out] yj y-coord. of the center of 2nd primitive @param[out] zj z-coord. of the center of 2nd primitive @param[out] ni current angular momentum on center i @param[out] nj current angular momentum on center j

Note

based on STVINT from int1.src @author Vladimir Mironov @date Sep, 2018 Initial release

Arguments

Type IntentOptional Attributes Name
real(kind=dp), intent(out) :: tint(3)
real(kind=dp), intent(in) :: t
real(kind=dp), intent(in) :: rij(3)
real(kind=dp), intent(in) :: ri(3)
real(kind=dp), intent(in) :: rj(3)
integer, intent(in) :: ni
integer, intent(in) :: nj

Calls

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

Called by

proc~~doquadgausshermite~~CalledByGraph proc~doquadgausshermite doQuadGaussHermite proc~comp_kin_ovl_int1_prim comp_kin_ovl_int1_prim proc~comp_kin_ovl_int1_prim->proc~doquadgausshermite proc~comp_kinetic_der1 comp_kinetic_der1 proc~comp_kinetic_der1->proc~doquadgausshermite proc~comp_lz_int1_prim comp_lz_int1_prim proc~comp_lz_int1_prim->proc~doquadgausshermite proc~comp_overlap_der1 comp_overlap_der1 proc~comp_overlap_der1->proc~doquadgausshermite proc~basis_overlap basis_overlap proc~basis_overlap->proc~comp_kin_ovl_int1_prim proc~grad_ee_kinetic grad_ee_kinetic proc~grad_ee_kinetic->proc~comp_kinetic_der1 proc~grad_ee_overlap grad_ee_overlap proc~grad_ee_overlap->proc~comp_overlap_der1 proc~omp_hst omp_hst proc~omp_hst->proc~comp_kin_ovl_int1_prim proc~omp_hst->proc~comp_lz_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~hf_gradient hf_gradient proc~hf_gradient->proc~grad_ee_kinetic proc~hf_gradient->proc~grad_ee_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~tdhf_1e_grad tdhf_1e_grad proc~tdhf_1e_grad->proc~grad_ee_kinetic proc~tdhf_1e_grad->proc~grad_ee_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~tdhf_gradient tdhf_gradient proc~tdhf_gradient->proc~tdhf_1e_grad proc~guess_huckel_c guess_huckel_C proc~guess_huckel_c->proc~guess_huckel proc~tdhf_gradient_c tdhf_gradient_C proc~tdhf_gradient_c->proc~tdhf_gradient