mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-05 13:43:52 +01:00
26 lines
1.2 KiB
ReStructuredText
26 lines
1.2 KiB
ReStructuredText
==================
|
|
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.
|