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| .. | ||
| ao_erf_gauss_grad.irp.f | ||
| ao_erf_gauss.irp.f | ||
| ao_gaus_gauss.irp.f | ||
| fit_slat_gauss.irp.f | ||
| grad2_jmu_manu.irp.f | ||
| grad2_jmu_modif_vect.irp.f | ||
| grad2_jmu_modif.irp.f | ||
| grad_lapl_jmu_manu.irp.f | ||
| grad_lapl_jmu_modif.irp.f | ||
| grad_related_ints.irp.f | ||
| list_grid.irp.f | ||
| listj1b_sorted.irp.f | ||
| listj1b.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.