qs_linres_op.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_linres_op
	Calculate the operators p rxp and D needed in the optimization of the different contribution of the firs order response orbitals in a epr calculation.

Functions/Subroutines
subroutine, public	qs_linres_op::current_operators (current_env, qs_env)
	Calculate the first order hamiltonian applied to the ao and then apply them to the ground state orbitals, the h1_psi1 full matrices are then ready to solve the non-homogeneous linear equations that give the psi1 linear response orbitals. More...
subroutine, public	qs_linres_op::issc_operators (issc_env, qs_env, iatom)
	... More...
subroutine, public	qs_linres_op::polar_operators (qs_env)
	Calculate the dipole operator in the AO basis and its derivative wrt to MOs. More...
real(dp) function, public	qs_linres_op::fac_vecp (a, b, c)
	... More...
integer function, public	qs_linres_op::ind_m2 (ii, iii)
	... More...
subroutine, public	qs_linres_op::set_vecp (i1, i2, i3)
	... More...
subroutine, public	qs_linres_op::set_vecp_rev (i1, i2, i3)
	... More...
subroutine, public	qs_linres_op::fm_scale_by_pbc_ac (matrix, ra, rc, cell, ixyz)
	scale a matrix as a_ij = a_ij * pbc(rc(:,j),ra(:,i))(ixyz) More...