xas_tdp_kernel.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	xas_tdp_kernel
	All the kernel specific subroutines for XAS TDP calculations.

Functions/Subroutines
subroutine, public	xas_tdp_kernel::kernel_coulomb_xc (coul_ker, xc_ker, donor_state, xas_tdp_env, xas_tdp_control, qs_env)
	Computes, if asked for it, the Coulomb and XC kernel matrices, in the usuall matrix format. More...
subroutine, public	xas_tdp_kernel::kernel_exchange (ex_ker, donor_state, xas_tdp_env, xas_tdp_control, qs_env)
	Computes the exact exchange kernel matrix using RI. Returns an array of 2 matrices, which are: 1) the on-diagonal kernel: (ab|I_sigma J_tau) * delta_sigma,tau 2) the off-diagonal spin-conserving kernel: (aJ_sigma|I_tau b) * delta_sigma,tau An internal analysis determines which of the above are computed (can range from 0 to 2),. More...
subroutine, public	xas_tdp_kernel::reserve_contraction_blocks (matrices, ri_atom, qs_env)
	Reserves the blocks in of a dbcsr matrix as needed for RI 3-center contraction (aI|P) More...
subroutine, public	xas_tdp_kernel::contract2_ao_to_domo (contr_int, op_type, donor_state, xas_tdp_env, xas_tdp_control, qs_env)
	Contract the ri 3-center integrals stored in a tensor with repect to the donor MOs coeffs, for a given excited atom k => (aI|k) = sum_b c_Ib (ab|k) More...
subroutine, public	xas_tdp_kernel::ri_all_blocks_mm (contr_int, PQ)
	Multiply all the blocks of a contracted RI integral (aI|P) by a matrix of type (P|...|Q) More...