mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 23:33:46 +02:00
.. | ||
ao_erf_gauss_grad.irp.f | ||
ao_erf_gauss.irp.f | ||
ao_gaus_gauss.irp.f | ||
grad2_jmu_manu.irp.f | ||
grad2_jmu_modif.irp.f | ||
grad_lapl_jmu_manu.irp.f | ||
grad_lapl_jmu_modif.irp.f | ||
grad_related_ints.irp.f | ||
lin_fc_rsdft.irp.f | ||
list_grid.irp.f | ||
listj1b_sorted.irp.f | ||
NEED | ||
prim_int_erf_gauss.irp.f | ||
prim_int_gauss_gauss.irp.f | ||
README.rst | ||
stg_gauss_int.irp.f | ||
taylor_exp.irp.f | ||
xyz_grad_xyz_ao_pol.irp.f |
================== ao_many_one_e_ints ================== This module contains A LOT of one-electron integrals of the type A_ij( r ) = \int dr' phi_i(r') w(r,r') phi_j(r') where r is a point in real space. +) ao_gaus_gauss.irp.f: w(r,r') is a exp(-(r-r')^2) , and can be multiplied by x/y/z +) ao_erf_gauss.irp.f : w(r,r') is a exp(-(r-r')^2) erf(mu * |r-r'|)/|r-r'| , and can be multiplied by x/y/z +) ao_erf_gauss_grad.irp.f: w(r,r') is a exp(-(r-r')^2) erf(mu * |r-r'|)/|r-r'| , and can be multiplied by x/y/z, but evaluated with also one gradient of an AO function. Fit of a Slater function and corresponding integrals ---------------------------------------------------- The file fit_slat_gauss.irp.f contains many useful providers/routines to fit a Slater function with 20 gaussian. +) coef_fit_slat_gauss : coefficients of the gaussians to fit e^(-x) +) expo_fit_slat_gauss : exponents of the gaussians to fit e^(-x) Integrals involving Slater functions : stg_gauss_int.irp.f Taylor expansion of full correlation factor ------------------------------------------- In taylor_exp.irp.f you might find interesting integrals of the type \int dr' exp( e^{-alpha |r-r|' - beta |r-r'|^2}) phi_i(r') phi_j(r') evaluated as a Taylor expansion of the exponential.