qs_vcd.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_vcd

Functions/Subroutines
subroutine, public	qs_vcd::aat_dv (vcd_env, qs_env)
	Compute I_{alpha beta}^lambda = d/dV^lambda_beta <m_alpha> = d/dV^lambda_beta < r x.
subroutine, public	qs_vcd::apt_dv (vcd_env, qs_env)
	Compute E_{alpha beta}^lambda = d/dV^lambda_beta <\mu_alpha> = d/dV^lambda_beta <.
subroutine, public	qs_vcd::prepare_per_atom_vcd (vcd_env, qs_env)
	Initialize the matrices for the NVPT calculation.
subroutine, public	qs_vcd::vcd_build_op_dv (vcd_env, qs_env)
	What we are building here is the operator for the NVPT response: H0 * C1 - S0 * E0 * C1 = - op_dV linres_solver = - [ H1 * C0 - S1 * C0 * E0 ] with H1 * C0 = dH/dV * C0.
subroutine, public	qs_vcd::vcd_response_dv (vcd_env, p_env, qs_env)
	Get the dC/dV using the vcd_envop_dV.