Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b> More...

Functions/Subroutines
subroutine, public	dipole_velocity_deriv (qs_env, difdip, order, lambda, rc)
	This returns the derivative of the moment integrals [a\|\mu\|b], with respect to the basis function on the right difdip(beta, alpha) = < mu \| r_beta \| ∂_alpha nu > * (mu - nu) More...

subroutine, public	build_dsdv_moments (qs_env, moments, nmoments, ref_point, ref_points, basis_type)
	Builds the moments for the derivative of the overlap with respect to nuclear velocities. More...

subroutine, public	build_local_moment_matrix (qs_env, moments, nmoments, ref_point, ref_points, basis_type)
	... More...

subroutine, public	build_local_moments_der_matrix (qs_env, moments_der, nmoments_der, nmoments, ref_point, moments)
	Calculate right-hand sided derivatives of multipole moments, e. g. < a \| xy d/dz \| b > Optionally stores the multipole moments themselves for free. Note that the multipole moments are symmetric while their derivatives are anti-symmetric Only first derivatives are performed, e. g. x d/dy. More...

subroutine, public	build_local_magmom_matrix (qs_env, magmom, nmoments, ref_point, ref_points, basis_type)
	... More...

subroutine, public	build_berry_moment_matrix (qs_env, cosmat, sinmat, kvec, sab_orb_external, basis_type)
	... More...

subroutine, public	build_berry_kpoint_matrix (qs_env, cosmat, sinmat, kvec, basis_type)
	... More...

subroutine, public	qs_moment_berry_phase (qs_env, magnetic, nmoments, reference, ref_point, unit_number)
	... More...

subroutine, public	qs_moment_locop (qs_env, magnetic, nmoments, reference, ref_point, unit_number, vel_reprs, com_nl)
	... More...

subroutine, public	dipole_deriv_ao (qs_env, difdip, deltaR, order, rcc)
	... More...

Detailed Description

Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b>

History: added angular moments (JGH 11.2012)

Author: JGH (20.07.2006)

Function/Subroutine Documentation

◆ dipole_velocity_deriv()

subroutine, public qs_moments::dipole_velocity_deriv	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), intent(inout)	difdip,
		integer, intent(in)	order,
		integer, intent(in)	lambda,
		real(kind=dp), dimension(3)	rc
	)

This returns the derivative of the moment integrals [a|\mu|b], with respect to the basis function on the right difdip(beta, alpha) = < mu | r_beta | ∂_alpha nu > * (mu - nu)

Parameters

qs_env	...
difdip	...
order	The order of the derivative (1 for dipole moment)
lambda	The atom on which we take the derivative
rc	...

Author: Edward Ditler

Definition at line 125 of file qs_moments.F.

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◆ build_dsdv_moments()

subroutine, public qs_moments::build_dsdv_moments	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:)	moments,
		integer, intent(in)	nmoments,
		real(kind=dp), dimension(:), intent(in), optional	ref_point,
		real(kind=dp), dimension(:, :), intent(in), optional	ref_points,
		character(len=*), optional	basis_type
	)

Builds the moments for the derivative of the overlap with respect to nuclear velocities.

Parameters

qs_env	...
moments	...
nmoments	...
ref_point	...
ref_points	...
basis_type	...

Author: Edward Ditler

Definition at line 328 of file qs_moments.F.

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◆ build_local_moment_matrix()

subroutine, public qs_moments::build_local_moment_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	moments,
		integer, intent(in)	nmoments,
		real(kind=dp), dimension(:), intent(in), optional	ref_point,
		real(kind=dp), dimension(:, :), intent(in), optional	ref_points,
		character(len=*), optional	basis_type
	)

...

Parameters

qs_env	...
moments	...
nmoments	...
ref_point	...
ref_points	...
basis_type	...

Definition at line 557 of file qs_moments.F.

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◆ build_local_moments_der_matrix()

subroutine, public qs_moments::build_local_moments_der_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), intent(inout), pointer	moments_der,
		integer, intent(in)	nmoments_der,
		integer, intent(in)	nmoments,
		real(kind=dp), dimension(:), intent(in), optional	ref_point,
		type(dbcsr_p_type), dimension(:), intent(inout), optional, pointer	moments
	)

Calculate right-hand sided derivatives of multipole moments, e. g. < a | xy d/dz | b > Optionally stores the multipole moments themselves for free. Note that the multipole moments are symmetric while their derivatives are anti-symmetric Only first derivatives are performed, e. g. x d/dy.

Parameters

qs_env	...
moments_der	will contain the derivatives of the multipole moments
nmoments_der	order of the moments with derivatives
nmoments	order of the multipole moments (no derivatives, same output as build_local_moment_matrix, needs moments as arguments to store results)
ref_point	...
moments	contains the multipole moments, optionally for free, up to order nmoments

Note: Adapted from rRc_xyz_der_ao in qs_operators_ao

Definition at line 788 of file qs_moments.F.

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◆ build_local_magmom_matrix()

subroutine, public qs_moments::build_local_magmom_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	magmom,
		integer, intent(in)	nmoments,
		real(kind=dp), dimension(:), intent(in), optional	ref_point,
		real(kind=dp), dimension(:, :), intent(in), optional	ref_points,
		character(len=*), optional	basis_type
	)

...

Parameters

qs_env	...
magmom	...
nmoments	...
ref_point	...
ref_points	...
basis_type	...

Definition at line 1122 of file qs_moments.F.

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◆ build_berry_moment_matrix()

subroutine, public qs_moments::build_berry_moment_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_type), pointer	cosmat,
		type(dbcsr_type), pointer	sinmat,
		real(kind=dp), dimension(3), intent(in)	kvec,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_orb_external,
		character(len=*), optional	basis_type
	)

...

Parameters

qs_env	...
cosmat	...
sinmat	...
kvec	...
sab_orb_external	...
basis_type	...

Definition at line 1335 of file qs_moments.F.

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◆ build_berry_kpoint_matrix()

subroutine, public qs_moments::build_berry_kpoint_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	cosmat,
		type(dbcsr_p_type), dimension(:, :), pointer	sinmat,
		real(kind=dp), dimension(3), intent(in)	kvec,
		character(len=*), optional	basis_type
	)

...

Parameters

qs_env	...
cosmat	...
sinmat	...
kvec	...
basis_type	...

Definition at line 1502 of file qs_moments.F.

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◆ qs_moment_berry_phase()

subroutine, public qs_moments::qs_moment_berry_phase	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	magnetic,
		integer, intent(in)	nmoments,
		integer, intent(in)	reference,
		real(dp), dimension(:), pointer	ref_point,
		integer, intent(in)	unit_number
	)

...

Parameters

qs_env	...
magnetic	...
nmoments	...
reference	...
ref_point	...
unit_number	...

Definition at line 1711 of file qs_moments.F.

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◆ qs_moment_locop()

subroutine, public qs_moments::qs_moment_locop	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	magnetic,
		integer, intent(in)	nmoments,
		integer, intent(in)	reference,
		real(dp), dimension(:), intent(in), pointer	ref_point,
		integer, intent(in)	unit_number,
		logical, intent(in), optional	vel_reprs,
		logical, intent(in), optional	com_nl
	)

...

Parameters

qs_env	...
magnetic	...
nmoments	...
reference	...
ref_point	...
unit_number	...
vel_reprs	...
com_nl	...

Definition at line 2232 of file qs_moments.F.

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◆ dipole_deriv_ao()

subroutine, public qs_moments::dipole_deriv_ao	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), intent(inout), pointer	difdip,
		real(kind=dp), dimension(:, :), intent(in), pointer	deltaR,
		integer, intent(in)	order,
		real(kind=dp), dimension(3), optional	rcc
	)

...

Parameters

qs_env	...
difdip	...
deltaR	...
order	...
rcc	...

Note: calculate matrix elements <a|r_beta |db/dR_alpha > + <da/dR_alpha | r_beta | b > be aware: < a | r_beta| db/dR_alpha > = - < da/dR_alpha | r_beta | b > only valid if alpha .neq.beta if alpha=beta: < a | r_beta| db/dR_alpha > = - < da/dR_alpha | r_beta | b > - < a | b > modified from qs_efield_mo_derivatives SL July 2015

Definition at line 3093 of file qs_moments.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ dipole_velocity_deriv()

◆ build_dsdv_moments()

◆ build_local_moment_matrix()

◆ build_local_moments_der_matrix()

◆ build_local_magmom_matrix()

◆ build_berry_moment_matrix()

◆ build_berry_kpoint_matrix()

◆ qs_moment_berry_phase()

◆ qs_moment_locop()

◆ dipole_deriv_ao()