qs_density_matrices.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_density_matrices
	collects routines that calculate density matrices

Functions/Subroutines
subroutine, public	qs_density_matrices::calculate_w_matrix_ot (mo_set, mo_deriv, w_matrix, s_matrix)
	Calculate the W matrix from the MO coefs, MO derivs could overwrite the mo_derivs for increased memory efficiency. More...
subroutine, public	qs_density_matrices::calculate_wz_matrix (mo_set, psi1, ks_matrix, w_matrix)
	Calculate the response W matrix from the MO eigenvectors, MO eigenvalues, and the MO occupation numbers. Only works if they are eigenstates. More...
subroutine, public	qs_density_matrices::calculate_whz_matrix (c0vec, hzm, w_matrix, focc, nocc)
	Calculate the Wz matrix from the MO eigenvectors, MO eigenvalues, and the MO occupation numbers. Only works if they are eigenstates. More...
subroutine, public	qs_density_matrices::calculate_wx_matrix (mos_occ, xvec, ks_matrix, w_matrix)
	Calculate the excited state W matrix from the MO eigenvectors, KS matrix. More...
subroutine, public	qs_density_matrices::calculate_xwx_matrix (mos_occ, xvec, s_matrix, ks_matrix, w_matrix, eval)
	Calculate the excited state W matrix from the MO eigenvectors, KS matrix. More...