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.
subroutine, public	qs_linres_op::issc_operators (issc_env, qs_env, iatom)
	...
subroutine, public	qs_linres_op::polar_operators (qs_env)
	Calculate the dipole operator in the AO basis and its derivative wrt to MOs.
subroutine, public	qs_linres_op::polar_operators_berry (qs_env)
	Calculate the Berry phase operator in the AO basis and then the derivative of the Berry phase operator with respect to the ground state wave function (see paper Putrino et al., JCP, 13, 7102) for the AOs; afterwards multiply with the ground state MO coefficients.
subroutine, public	qs_linres_op::polar_operators_local (qs_env)
	Calculate the Berry phase operator in the AO basis and then the derivative of the Berry phase operator with respect to the ground state wave function (see paper Putrino et al., JCP, 13, 7102) for the AOs; afterwards multiply with the ground state MO coefficients.
subroutine, public	qs_linres_op::polar_operators_local_wannier (qs_env, dcdr_env)
	Calculate the dipole operator referenced at the Wannier centers in the MO basis.
real(dp) function, public	qs_linres_op::fac_vecp (a, b, c)
	...
integer function, public	qs_linres_op::ind_m2 (ii, iii)
	...
subroutine, public	qs_linres_op::set_vecp (i1, i2, i3)
	...
subroutine, public	qs_linres_op::set_vecp_rev (i1, i2, i3)
	...
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)