qs_vcd_ao Module Reference

Functions/Subroutines
subroutine, public	build_matrix_hr_rh (vcd_env, qs_env, rc)
	Build the matrix Hr*delta_nu^\lambda - rH*delta_mu^\lambda.
subroutine, public	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	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	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	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.

Function/Subroutine Documentation

build_matrix_hr_rh()

subroutine, public qs_vcd_ao::build_matrix_hr_rh	(	type(vcd_env_type)	vcd_env,
		type(qs_environment_type), pointer	qs_env,
		real(dp), dimension(3)	rc )

Build the matrix Hr*delta_nu^\lambda - rH*delta_mu^\lambda.

Parameters

vcd_env	...
qs_env	...
rc	...

Author

Edward Ditler

Definition at line 119 of file qs_vcd_ao.F.

Here is the call graph for this function:

Here is the caller graph for this function:

build_dsdv_matrix()

subroutine, public qs_vcd_ao::build_dsdv_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:)	matrix_dsdv,
		real(kind=dp), dimension(:, :)	deltar,
		real(kind=dp), dimension(3)	rcc )

Builds the overlap derivative wrt nuclear velocities dS/dV = < mu | r | nu > * (nu - mu).

Parameters

qs_env	...
matrix_dsdv	...
deltaR	...
rcc	...

Author

Edward Ditler

Definition at line 1437 of file qs_vcd_ao.F.

Here is the call graph for this function:

build_com_rpnl_r()

subroutine, public qs_vcd_ao::build_com_rpnl_r	(	type(dbcsr_p_type), dimension(:, :)	matrix_rcomr,
		type(dbcsr_p_type), dimension(:, :)	matrix_rrcom,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_all,
		type(neighbor_list_set_p_type), dimension(:), pointer	sap_ppnl,
		real(kind=dp), intent(in)	eps_ppnl,
		type(particle_type), dimension(:), intent(in), pointer	particle_set,
		type(cell_type), pointer	cell )

Build the two ordered nonlocal second-position products.

Parameters

matrix_rcomr	...
matrix_rrcom	...
qs_kind_set	...
sab_all	...
sap_ppnl	...
eps_ppnl	...
particle_set	...
cell	...

Author

Edward Ditler, Tomas Zimmermann

Definition at line 1520 of file qs_vcd_ao.F.

Here is the caller graph for this function:

build_dcom_rpnl()

subroutine, public qs_vcd_ao::build_dcom_rpnl	(	type(dbcsr_p_type), dimension(:, :)	matrix_rv,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_orb,
		type(neighbor_list_set_p_type), dimension(:), pointer	sap_ppnl,
		real(kind=dp), intent(in)	eps_ppnl,
		type(particle_type), dimension(:), intent(in), pointer	particle_set,
		integer, intent(in)	pseudoatom )

Calculate the double commutator [[Vnl, r], r].

Parameters

matrix_rv	...
qs_kind_set	...
sab_orb	...
sap_ppnl	...
eps_ppnl	...
particle_set	...
pseudoatom	Only consider pseudopotentials on atom lambda

Author

Edward Ditler

Definition at line 1736 of file qs_vcd_ao.F.

hr_mult_by_delta_3d()

subroutine, public qs_vcd_ao::hr_mult_by_delta_3d	(	type(dbcsr_p_type), dimension(:), pointer	matrix_hr,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		character(len=*), intent(in)	basis_type,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		real(kind=dp), dimension(:, :)	deltar,
		logical	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.

Parameters

matrix_hr	...
qs_kind_set	...
basis_type	...
sab_nl	...
deltaR	...
direction_Or	...

Author

Edward Ditler

Definition at line 2153 of file qs_vcd_ao.F.

Here is the caller graph for this function: