Functions/Subroutines
subroutine, public	build_matrix_hr_rh (vcd_env, qs_env, rc)
	Build the matrix Hrdelta_nu^\lambda - rHdelta_mu^\lambda.

subroutine, public	build_rpnl_matrix (matrix_rv, qs_kind_set, particle_set, sab_all, sap_ppnl, eps_ppnl, cell, ref_point, direction_or)
	Product of r with V_nl. Adapted from build_com_rpnl.

subroutine, public	build_tr_matrix (matrix_tr, qs_env, qs_kind_set, basis_type, sab_nl, direction_or, rc)
	Calculation of the product Tr or rT over Cartesian Gaussian functions.

subroutine, public	build_rcore_matrix (matrix_rcore, qs_env, qs_kind_set, basis_type, sab_nl, rf)
	Commutator of the of the local part of the pseudopotential with r.

subroutine, public	build_matrix_r_vhxc (matrix_rv, qs_env, rc)
	Commutator of the Hartree+XC potentials with r.

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_rv, qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, cell, direction_or)
	Builds the [Vnl, r] * r from either side.

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	build_drpnl_matrix (matrix_rv, qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, pseudoatom)
	dV_nl/dV. Adapted from build_com_rpnl.

subroutine, public	hr_mult_by_delta_1d (matrix, qs_kind_set, basis_type, sab_nl, lambda, direction_or)
	Apply the operator \delta_\mu^\lambda to zero out all elements of the matrix which don't fulfill the condition.

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 117 of file qs_vcd_ao.F.

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◆ build_rpnl_matrix()

subroutine, public qs_vcd_ao::build_rpnl_matrix	(	type(dbcsr_p_type), dimension(:)	matrix_rv,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(particle_type), dimension(:), pointer	particle_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(cell_type), intent(in), optional, pointer	cell,
		real(kind=dp), dimension(3)	ref_point,
		logical	direction_or
	)

Product of r with V_nl. Adapted from build_com_rpnl.

Parameters

matrix_rv	...
qs_kind_set	...
particle_set	...
sab_all	...
sap_ppnl	...
eps_ppnl	...
cell	...
ref_point	...
direction_Or	...

Author: Edward Ditler, Tomas Zimmermann

Definition at line 186 of file qs_vcd_ao.F.

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◆ build_tr_matrix()

subroutine, public qs_vcd_ao::build_tr_matrix	(	type(dbcsr_p_type), dimension(:)	matrix_tr,
		type(qs_environment_type), pointer	qs_env,
		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,
		logical	direction_or,
		real(kind=dp), dimension(3), optional	rc
	)

Calculation of the product Tr or rT over Cartesian Gaussian functions.

Parameters

matrix_tr	...
qs_env	...
qs_kind_set	...
basis_type	basis set to be used
sab_nl	pair list (must be consistent with basis sets!)
direction_Or	...
rc	...

Date: 11.10.2010

History: Ported from qs_overlap, replaces code in build_core_hamiltonian Refactoring [07.2014] JGH Simplify options and use new kinetic energy integral routine Adapted from qs_kinetic [07.2016] Adapted from build_com_tr_matrix [2021] by ED

Author: JGH

Version: 1.0

Definition at line 388 of file qs_vcd_ao.F.

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◆ build_rcore_matrix()

subroutine, public qs_vcd_ao::build_rcore_matrix	(	type(dbcsr_p_type), dimension(:)	matrix_rcore,
		type(qs_environment_type), pointer	qs_env,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		character(len=*)	basis_type,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		real(kind=dp), dimension(3), optional	rf
	)

Commutator of the of the local part of the pseudopotential with r.

Parameters

matrix_rcore	...
qs_env	...
qs_kind_set	...
basis_type	...
sab_nl	...
rf	...

Author: Edward Ditler, Tomas Zimmermann

Definition at line 628 of file qs_vcd_ao.F.

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◆ build_matrix_r_vhxc()

subroutine, public qs_vcd_ao::build_matrix_r_vhxc	(	type(dbcsr_p_type), dimension(:, :), intent(inout), pointer	matrix_rv,
		type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(3)	rc
	)

Commutator of the Hartree+XC potentials with r.

Parameters

matrix_rv	...
qs_env	...
rc	...

Author: Edward Ditler, Tomas Zimmermann

Definition at line 978 of file qs_vcd_ao.F.

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◆ 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 1466 of file qs_vcd_ao.F.

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◆ build_com_rpnl_r()

subroutine, public qs_vcd_ao::build_com_rpnl_r	(	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_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,
		logical, intent(in)	direction_or
	)

Builds the [Vnl, r] * r from either side.

Parameters

matrix_rv	...
qs_kind_set	...
sab_all	...
sap_ppnl	...
eps_ppnl	...
particle_set	...
cell	...
direction_Or	...

Author: Edward Ditler, Tomas Zimmermann

Definition at line 1548 of file qs_vcd_ao.F.

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◆ 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 1853 of file qs_vcd_ao.F.

◆ build_drpnl_matrix()

subroutine, public qs_vcd_ao::build_drpnl_matrix	(	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_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,
		integer	pseudoatom
	)

dV_nl/dV. Adapted from build_com_rpnl.

Parameters

matrix_rv	...
qs_kind_set	...
sab_all	...
sap_ppnl	...
eps_ppnl	...
particle_set	...
pseudoatom	...

Author: Edward Ditler

Definition at line 2269 of file qs_vcd_ao.F.

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◆ hr_mult_by_delta_1d()

subroutine, public qs_vcd_ao::hr_mult_by_delta_1d	(	type(dbcsr_type)	matrix,
		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,
		integer, intent(in)	lambda,
		logical	direction_or
	)

Apply the operator \delta_\mu^\lambda to zero out all elements of the matrix which don't fulfill the condition.

Parameters

matrix	...
qs_kind_set	...
basis_type	...
sab_nl	...
lambda	...
direction_Or	...

Author: Edward Ditler

Definition at line 2578 of file qs_vcd_ao.F.

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◆ 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 2718 of file qs_vcd_ao.F.

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Functions/Subroutines

Function/Subroutine Documentation

◆ build_matrix_hr_rh()

◆ build_rpnl_matrix()

◆ build_tr_matrix()

◆ build_rcore_matrix()

◆ build_matrix_r_vhxc()

◆ build_dsdv_matrix()

◆ build_com_rpnl_r()

◆ build_dcom_rpnl()

◆ build_drpnl_matrix()

◆ hr_mult_by_delta_1d()

◆ hr_mult_by_delta_3d()