Defines utility routines for computing coulomb potential and field issued from gaussian basis elements. More...
Functions/Subroutines | |
recursive real(kind=8) function | potential_from_c (r_test, alpha, r, nx, ny, nz) |
compute the potential generated at position ![]() | |
recursive real(kind=8) function | potential_from_y (r_test, alpha, r, l, m) |
compute the potential generated at position r_test by a Solid Harmonic Orbital centered in r. More... | |
recursive subroutine | field_from_y (r_test, alpha, r, l, m, E_test) |
compute the three component of the electric field generated at position r_test by a Solid Harmonic Orbital centered in r More... | |
recursive subroutine | field_from_c (r_test, alpha, r, nx, ny, nz, E_test) |
compute the three component of the electric field generated at position r_test by a Cubic Harmonic Orbital centered in r More... | |
Defines utility routines for computing coulomb potential and field issued from gaussian basis elements.
Author: I. Duchemin July 2015
recursive subroutine field_from_c | ( | real(kind=8), dimension(3) | r_test, |
real(kind=8) | alpha, | ||
real(kind=8), dimension(3) | r, | ||
integer | nx, | ||
integer | ny, | ||
integer | nz, | ||
real(kind=8), dimension(3) | E_test | ||
) |
compute the three component of the electric field generated at position r_test by a Cubic Harmonic Orbital centered in r
r_test | position where we compute the potential |
alpha | exponent of the source charge distribution |
r | center of the source charge distribution |
nx | x power for first cubic Harmonic |
ny | y power for first cubic Harmonic |
nz | z power for first cubic Harmonic |
e_test | electric field at test position |
recursive subroutine field_from_y | ( | real(kind=8), dimension(3) | r_test, |
real(kind=8) | alpha, | ||
real(kind=8), dimension(3) | r, | ||
integer | l, | ||
integer | m, | ||
real(kind=8), dimension(3) | E_test | ||
) |
compute the three component of the electric field generated at position r_test by a Solid Harmonic Orbital centered in r
r_test | position where we compute the potential |
alpha | exponent of the source charge distribution |
r | center of the source charge distribution |
l | l momentum of source the charge distribution |
m | m momentum of source the charge distribution |
e_test | electric field at test position |
recursive real(kind=8) function potential_from_c | ( | real(kind=8), dimension(3) | r_test, |
real(kind=8) | alpha, | ||
real(kind=8), dimension(3) | r, | ||
integer | nx, | ||
integer | ny, | ||
integer | nz | ||
) |
compute the potential generated at position by a Cubic Harmonic Orbital centered in r.
r_test | position where we compute the potential |
alpha | exponent of the source charge distribution |
r | center of the source charge distribution |
nx | x power for first cubic Harmonic |
ny | y power for first cubic Harmonic |
nz | z power for first cubic Harmonic |
recursive real(kind=8) function potential_from_y | ( | real(kind=8), dimension(3) | r_test, |
real(kind=8) | alpha, | ||
real(kind=8), dimension(3) | r, | ||
integer | l, | ||
integer | m | ||
) |
compute the potential generated at position r_test by a Solid Harmonic Orbital centered in r.
r_test | position where we compute the potential |
alpha | exponent of the source charge distribution |
r | center of the source charge distribution |
l | l momentum of source the charge distribution |
m | m momentum of source the charge distribution |