Defines utility routines for computing overlap integrals between gaussian basis elements. More...
Functions/Subroutines | |
recursive real(kind=8) function | c_overlap_c (alpha1, r1, nx1, ny1, nz1, alpha2, r2, nx2, ny2, nz2) |
Two centers overlap integral for Cubic Spherical Harmonics (C) More... | |
recursive real(kind=8) function | y_overlap_y (alpha1, r1, l1, m1, alpha2, r2, l2, m2) |
Two centers overlap integral for Solid Spherical Harmonics (Y) More... | |
recursive real(kind=8) function | cc_overlap_c (alpha1, r1, nx1, ny1, nz1, alpha2, r2, nx2, ny2, nz2, alpha3, r3, nx3, ny3, nz3) |
Three centers overlap integral for Cubic Spherical Harmonics (C) More... | |
recursive real(kind=8) function | yy_overlap_y (alpha1, r1, l1, m1, alpha2, r2, l2, m2, alpha3, r3, l3, m3) |
Three centers overlap integral for Solid Spherical Harmonics (Y) More... | |
Defines utility routines for computing overlap integrals between gaussian basis elements.
Author: I. Duchemin July 2015
recursive real(kind=8) function c_overlap_c | ( | real(kind=8) | alpha1, |
real(kind=8), dimension(3) | r1, | ||
integer | nx1, | ||
integer | ny1, | ||
integer | nz1, | ||
real(kind=8) | alpha2, | ||
real(kind=8), dimension(3) | r2, | ||
integer | nx2, | ||
integer | ny2, | ||
integer | nz2 | ||
) |
Two centers overlap integral for Cubic Spherical Harmonics (C)
nx+ny+nz must stay <= 6 for each spherical harmonics
r1 | center for first cubic Harmonic |
r2 | center for second cubic Harmonic |
alpha1 | exponent for first cubic Harmonic |
alpha2 | exponent for second cubic Harmonic |
nx1 | x power for first cubic Harmonic |
ny1 | y power for first cubic Harmonic |
nz1 | z power for first cubic Harmonic |
nx2 | x power for second cubic Harmonic |
ny2 | y power for second cubic Harmonic |
nz2 | z power for second cubic Harmonic |
recursive real(kind=8) function cc_overlap_c | ( | real(kind=8) | alpha1, |
real(kind=8), dimension(3) | r1, | ||
integer | nx1, | ||
integer | ny1, | ||
integer | nz1, | ||
real(kind=8) | alpha2, | ||
real(kind=8), dimension(3) | r2, | ||
integer | nx2, | ||
integer | ny2, | ||
integer | nz2, | ||
real(kind=8) | alpha3, | ||
real(kind=8), dimension(3) | r3, | ||
integer | nx3, | ||
integer | ny3, | ||
integer | nz3 | ||
) |
Three centers overlap integral for Cubic Spherical Harmonics (C)
l_tot must stay <= 14
r1 | center for first cubic Harmonic |
r2 | center for second cubic Harmonic |
r3 | center for third cubic Harmonic |
alpha1 | exponent for first cubic Harmonic |
alpha2 | exponent for second cubic Harmonic |
alpha3 | exponent for third cubic Harmonic |
nx1 | x power for first cubic Harmonic |
ny1 | y power for first cubic Harmonic |
nz1 | z power for first cubic Harmonic |
nx2 | x power for second cubic Harmonic |
ny2 | y power for second cubic Harmonic |
nz2 | z power for second cubic Harmonic |
nx3 | x power for third cubic Harmonic |
ny3 | y power for third cubic Harmonic |
nz3 | z power for third cubic Harmonic |
recursive real(kind=8) function y_overlap_y | ( | real(kind=8) | alpha1, |
real(kind=8), dimension(3) | r1, | ||
integer | l1, | ||
integer | m1, | ||
real(kind=8) | alpha2, | ||
real(kind=8), dimension(3) | r2, | ||
integer | l2, | ||
integer | m2 | ||
) |
Two centers overlap integral for Solid Spherical Harmonics (Y)
l must stay <= 6 for each spherical harmonics
r1 | center for first spherical Harmonic |
r2 | center for second spherical Harmonic |
alpha1 | exponent for first spherical Harmonic |
alpha2 | exponent for second spherical Harmonic |
l1 | angular momentum for first spherical Harmonic |
l2 | angular momentum for second spherical Harmonic |
m1 | orbital momentum for first spherical Harmonic |
m2 | orbital momentum for second spherical Harmonic |
recursive real(kind=8) function yy_overlap_y | ( | real(kind=8) | alpha1, |
real(kind=8), dimension(3) | r1, | ||
integer | l1, | ||
integer | m1, | ||
real(kind=8) | alpha2, | ||
real(kind=8), dimension(3) | r2, | ||
integer | l2, | ||
integer | m2, | ||
real(kind=8) | alpha3, | ||
real(kind=8), dimension(3) | r3, | ||
integer | l3, | ||
integer | m3 | ||
) |
Three centers overlap integral for Solid Spherical Harmonics (Y)
l_tot must stay <= 14
r1 | center for first spherical Harmonic |
r2 | center for second spherical Harmonic |
r3 | center for third spherical Harmonic |
alpha1 | exponent for first spherical Harmonic |
alpha2 | exponent for second spherical Harmonic |
alpha3 | exponent for third spherical Harmonic |
l1 | angular momentum for first spherical Harmonic |
l2 | angular momentum for second spherical Harmonic |
l3 | angular momentum for third spherical Harmonic |
m1 | orbital momentum for first spherical Harmonic |
m2 | orbital momentum for second spherical Harmonic |
m3 | orbital momentum for third spherical Harmonic |