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mod_math_functions

Lines: 22 | Visibility: public

A module to store functions related to gaussians. author: Moritz R. Schaefer

Dependencies

Uses

module~~mod_math_functions~~UsesGraph module~mod_math_functions mod_math_functions module~mod_precision mod_precision module~mod_math_functions->module~mod_precision iso_c_binding iso_c_binding module~mod_precision->iso_c_binding iso_fortran_env iso_fortran_env module~mod_precision->iso_fortran_env

Used By

module~~mod_math_functions~~UsedByGraph module~mod_math_functions mod_math_functions module~smod_atom_overlap smod_atom_overlap module~smod_atom_overlap->module~mod_math_functions

Procedures Summary

Name Type Description
gto_overlap1s1s Function Normalized overlap of two s1, gaussian type, orbitals. Around 0.5% faster than the more general...
gto_overlap1s1s_exponents Function Normalized overlap of two s1, gaussian type, orbitals.

Procedure Details

function gto_overlap1s1s

function gto_overlap1s1s( &
    exponent_product, &
    exponent_sum, &
    r_pq &
)

Normalized overlap of two s1, gaussian type, orbitals.

Around 0.5% faster than the more general gto_overlap1s1s_exponents.

Arguments

  • exponent_product : real(dp) [in]– Product of the two Gaussian exponents
  • exponent_sum : real(dp) [in]– Sum of the two Gaussian exponents
  • r_pq : real(dp) [in]– Distance between the centers of the two Gaussians

Called By

proc~~gto_overlap1s1s~~CalledByGraph proc~gto_overlap1s1s mod_math_functions::gto_overlap1s1s proc~calc_sij smod_atom_overlap::calc_sij proc~calc_sij->proc~gto_overlap1s1s proc~gto_overlap1s1s_exponents mod_math_functions::gto_overlap1s1s_exponents proc~gto_overlap1s1s_exponents->proc~gto_overlap1s1s proc~calc_deriv_overlap smod_atom_overlap::calc_deriv_overlap proc~calc_deriv_overlap->proc~calc_sij proc~calc_overlap smod_atom_overlap::calc_overlap proc~calc_overlap->proc~calc_sij

function gto_overlap1s1s_exponents

function gto_overlap1s1s_exponents( &
    alpha_p, &
    alpha_q, &
    r_pq &
)

Normalized overlap of two s1, gaussian type, orbitals.

Arguments

  • alpha_p : real(dp) [in]– Exponent of the first Gaussian
  • alpha_q : real(dp) [in]– Exponent of the second Gaussian
  • r_pq : real(dp) [in]– Distance between the centers of the two Gaussians