ai_moments.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Modules
module	ai_moments
	Calculation of the moment integrals over Cartesian Gaussian-type functions.

Functions/Subroutines
subroutine, public	ai_moments::contract_cossin (cos_block, sin_block, iatom, ncoa, nsgfa, sgfa, sphi_a, ldsa, jatom, ncob, nsgfb, sgfb, sphi_b, ldsb, cosab, sinab, ldab, work, ldwork)
	...
subroutine, public	ai_moments::cossin (la_max_set, npgfa, zeta, rpgfa, la_min_set, lb_max, npgfb, zetb, rpgfb, lb_min, rac, rbc, kvec, cosab, sinab, dcosab, dsinab)
	...
subroutine, public	ai_moments::moment (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lc_max, rac, rbc, mab)
	...
subroutine, public	ai_moments::diff_momop (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, order, rac, rbc, difmab, mab_ext, deltar, lambda, iatom, jatom)
	This returns the derivative of the moment integrals [a|\mu|b]. By default, it differentiates the primitive on the right: [a|\mu|d/dR_bi] = 2*zetb*[a|\mu|b+1i] - Ni(b)[a|\mu|b-1i] A weighted derivative combines the left and right primitive derivatives using deltaR for the corresponding atom centers. order indicates the max order of the moment operator to be calculated 1: dipole 2: quadrupole ...
subroutine, public	ai_moments::dipole_force (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, order, rac, rbc, pab, forcea, forceb)
	This returns the derivative of the dipole integrals [a|x|b], with respect to the position of the primitive on the left and right, i.e. [da/dR_ai|\mu|b] = 2*zeta*[a+1i|\mu|b] - Ni(a)[a-1i|\mu|b].