Functions/Subroutines
subroutine, public	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	apt_dv (vcd_env, qs_env)
	Compute E_{alpha beta}^lambda = d/dV^lambda_beta <\mu_alpha> = d/dV^lambda_beta <.

subroutine, public	prepare_per_atom_vcd (vcd_env, qs_env)
	Initialize the matrices for the NVPT calculation.

subroutine, public	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	vcd_response_dv (vcd_env, p_env, qs_env)
	Get the dC/dV using the vcd_envop_dV.

Function/Subroutine Documentation

◆ aat_dv()

subroutine, public qs_vcd::aat_dv	(	type(vcd_env_type)	vcd_env,
		type(qs_environment_type), pointer	qs_env
	)

Compute I_{alpha beta}^lambda = d/dV^lambda_beta <m_alpha> = d/dV^lambda_beta < r x.

{r} >

Definition at line 81 of file qs_vcd.F.

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◆ apt_dv()

subroutine, public qs_vcd::apt_dv	(	type(vcd_env_type)	vcd_env,
		type(qs_environment_type), pointer	qs_env
	)

Compute E_{alpha beta}^lambda = d/dV^lambda_beta <\mu_alpha> = d/dV^lambda_beta <.

{r} >

Definition at line 592 of file qs_vcd.F.

◆ prepare_per_atom_vcd()

subroutine, public qs_vcd::prepare_per_atom_vcd	(	type(vcd_env_type)	vcd_env,
		type(qs_environment_type), pointer	qs_env
	)

Initialize the matrices for the NVPT calculation.

Parameters

vcd_env	...
qs_env	...

Author: Edward Ditler

Definition at line 829 of file qs_vcd.F.

◆ vcd_build_op_dv()

subroutine, public qs_vcd::vcd_build_op_dv	(	type(vcd_env_type)	vcd_env,
		type(qs_environment_type), pointer	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.

i[∂]δ * C0
i S0 * C^(1,R)
i S0 * C0 * (C0 * S^(1,R) * C0)
S1 * C0 * E0

H1 * C0 = + i (Hr - rH) * C0 [STEP 1]

i[∂]δ * C0 [STEP 2]
i[V, r]δ * C0 [STEP 3]
i S0 * C^(1,R) [STEP 4]
S1 * C0 * E0 [STEP 5]
Parameters

vcd_env ...

qs_env ...

Author
Edward Ditler, Tomas Zimmermann

Definition at line 954 of file qs_vcd.F.

◆ vcd_response_dv()

subroutine, public qs_vcd::vcd_response_dv	(	type(vcd_env_type)	vcd_env,
		type(qs_p_env_type)	p_env,
		type(qs_environment_type), pointer	qs_env
	)

Get the dC/dV using the vcd_envop_dV.