qs_vcd_ao.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_vcd_ao

Functions/Subroutines
subroutine, public	qs_vcd_ao::build_matrix_hr_rh (vcd_env, qs_env, rc)
	Build the matrix Hr*delta_nu^\lambda - rH*delta_mu^\lambda.
subroutine, public	qs_vcd_ao::build_dsdv_matrix (qs_env, matrix_dsdv, deltar, rcc)
	Builds the overlap derivative wrt nuclear velocities dS/dV = < mu | r | nu > * (nu - mu).
subroutine, public	qs_vcd_ao::build_com_rpnl_r (matrix_rcomr, matrix_rrcom, qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, cell)
	Build the two ordered nonlocal second-position products.
subroutine, public	qs_vcd_ao::build_dcom_rpnl (matrix_rv, qs_kind_set, sab_orb, sap_ppnl, eps_ppnl, particle_set, pseudoatom)
	Calculate the double commutator [[Vnl, r], r].
subroutine, public	qs_vcd_ao::hr_mult_by_delta_3d (matrix_hr, qs_kind_set, basis_type, sab_nl, deltar, direction_or)
	Apply the operator \delta_\mu^\lambda to zero out all elements of the matrix which don't fulfill the condition. Operates on matrix_hr(1:3) instead of a single matrix.