qs_oce_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_oce_methods
	Routines for the construction of the coefficients for the expansion of the atomic densities rho1_hard and rho1_soft in terms of primitive spherical gaussians.

Functions/Subroutines
subroutine, public	qs_oce_methods::build_oce_matrices (intac, calculate_forces, nder, qs_kind_set, particle_set, sap_oce, eps_fit)
	Set up the sparse matrix for the coefficients of one center expansions This routine uses the same logic as the nonlocal pseudopotential.
subroutine, public	qs_oce_methods::proj_blk (h_a, s_a, na, h_b, s_b, nb, blk, ldb, proj_h, proj_s, nso, len1, len2, fac, distab)
	Project a matrix block onto the local atomic functions.
subroutine, public	qs_oce_methods::prj_gather (ain, aout, atom)
	...
subroutine, public	qs_oce_methods::prj_scatter (ain, aout, atom)
	...