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)

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.

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

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.

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

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

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

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

subroutine, public	op_orbbas (cosmat, sinmat, mos, op_fm_set, opvec)
	...

subroutine, public	op_orbbas_rtp (cosmat, sinmat, mos, op_fm_set, mos_new)
	...

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

subroutine, public	set_label (label, ix, iy, iz)
	...

subroutine, public	print_moments (unit_number, nmom, rmom, rlab, rcc, cell, periodic, mmom, rmom_vel)
	...

subroutine, public	print_moments_nl (unit_number, nmom, rlab, mmom, rmom_vel)
	...

subroutine, public	calculate_commutator_nl_terms (qs_env, nlcom_rv, nlcom_rxrv, nlcom_rrv, nlcom_rvr, nlcom_rrv_vrr, ref_point)
	Calculate the expectation value of operators related to non-local potential: [r, Vnl], noted rv r x [r,Vnl], noted rxrv [rr,Vnl], noted rrv r x Vnl x r, noted rvr r x r x Vnl + Vnl x r x r, noted rrv_vrr Note that the 3 first operator are commutator while the 2 last are not. For reading clarity the same notation is used for all 5 operators.

subroutine, public	dipole_deriv_ao (qs_env, difdip, deltar, order, rcc)
	...

subroutine, public	build_local_moment_matrix_rs_img (qs_env, moments_rs_img, rcc)
	Calculate local moment matrix for a periodic system for all image cells.

subroutine, public	qs_moment_kpoints_deep (qs_env, xkp, dipole, rcc, berry_c, do_parallel)
	Calculates the dipole moments and berry curvature for periodic systems for kpoints.

subroutine, public	qs_moment_kpoints_scf_mos (qs_env, dipole, rcc, nmo_spin_out)
	Calculates interband k-point dipoles in the existing SCF MO basis.

subroutine, public	qs_moment_kpoints (qs_env, nmoments, reference, ref_point, max_nmo, unit_number)
	Calculate and print dipole moment elements d_nm(k) for k-point calculations.

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 160 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 363 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 592 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 823 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 1157 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 1370 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 1537 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 1744 of file qs_moments.F.

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◆ op_orbbas()

subroutine, public qs_moments::op_orbbas	(	type(dbcsr_type), pointer	cosmat,
		type(dbcsr_type), pointer	sinmat,
		type(mo_set_type), dimension(:), intent(in)	mos,
		type(cp_fm_type), dimension(:, :), intent(in)	op_fm_set,
		type(cp_fm_type), dimension(:), intent(inout)	opvec
	)

...

Parameters

cosmat	...
sinmat	...
mos	...
op_fm_set	...
opvec	...

Definition at line 2143 of file qs_moments.F.

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◆ op_orbbas_rtp()

subroutine, public qs_moments::op_orbbas_rtp	(	type(dbcsr_type), pointer	cosmat,
		type(dbcsr_type), pointer	sinmat,
		type(mo_set_type), dimension(:), intent(in)	mos,
		type(cp_fm_type), dimension(:, :), intent(in)	op_fm_set,
		type(cp_fm_type), dimension(:), pointer	mos_new
	)

...

Parameters

cosmat	...
sinmat	...
mos	...
op_fm_set	...
mos_new	...

Definition at line 2173 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 2265 of file qs_moments.F.

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◆ set_label()

subroutine, public qs_moments::set_label	(	character(len=*), intent(out)	label,
		integer, intent(in)	ix,
		integer, intent(in)	iy,
		integer, intent(in)	iz
	)

...

Parameters

label	...
ix	...
iy	...
iz	...

Definition at line 2666 of file qs_moments.F.

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◆ print_moments()

subroutine, public qs_moments::print_moments	(	integer, intent(in)	unit_number,
		integer, intent(in)	nmom,
		real(dp), dimension(:, :), intent(in)	rmom,
		character(len=8), dimension(:)	rlab,
		real(dp), dimension(3), intent(in)	rcc,
		type(cell_type), pointer	cell,
		logical	periodic,
		real(dp), dimension(:), intent(in), optional	mmom,
		real(dp), dimension(:), intent(in), optional	rmom_vel
	)

...

Parameters

unit_number	...
nmom	...
rmom	...
rlab	...
rcc	...
cell	...
periodic	...
mmom	...
rmom_vel	...

Definition at line 2697 of file qs_moments.F.

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◆ print_moments_nl()

subroutine, public qs_moments::print_moments_nl	(	integer, intent(in)	unit_number,
		integer, intent(in)	nmom,
		character(len=8), dimension(:)	rlab,
		real(dp), dimension(:), intent(in), optional	mmom,
		real(dp), dimension(:), intent(in), optional	rmom_vel
	)

...

Parameters

unit_number	...
nmom	...
rlab	...
mmom	...
rmom_vel	...

Definition at line 2805 of file qs_moments.F.

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◆ calculate_commutator_nl_terms()

subroutine, public qs_moments::calculate_commutator_nl_terms	(	type(qs_environment_type), pointer	qs_env,
		real(dp), dimension(:), optional, allocatable	nlcom_rv,
		real(dp), dimension(:), optional, allocatable	nlcom_rxrv,
		real(dp), dimension(:), optional, allocatable	nlcom_rrv,
		real(dp), dimension(:), optional, allocatable	nlcom_rvr,
		real(dp), dimension(:), optional, allocatable	nlcom_rrv_vrr,
		real(dp), dimension(3)	ref_point
	)

Calculate the expectation value of operators related to non-local potential: [r, Vnl], noted rv r x [r,Vnl], noted rxrv [rr,Vnl], noted rrv r x Vnl x r, noted rvr r x r x Vnl + Vnl x r x r, noted rrv_vrr Note that the 3 first operator are commutator while the 2 last are not. For reading clarity the same notation is used for all 5 operators.

Parameters

qs_env	...
nlcom_rv	...
nlcom_rxrv	...
nlcom_rrv	...
nlcom_rvr	...
nlcom_rrv_vrr	...
ref_point	...

Definition at line 2872 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 3128 of file qs_moments.F.

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◆ build_local_moment_matrix_rs_img()

subroutine, public qs_moments::build_local_moment_matrix_rs_img	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	moments_rs_img,
		real(kind=dp), dimension(3), optional	rcc
	)

Calculate local moment matrix for a periodic system for all image cells.

Parameters

qs_env	...
moments_rs_img	...
rcc	...

Author: Shridhar Shanbhag

Definition at line 3464 of file qs_moments.F.

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◆ qs_moment_kpoints_deep()

subroutine, public qs_moments::qs_moment_kpoints_deep	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:, :), allocatable	xkp,
		complex(kind=dp), dimension(:, :, :, :, :), allocatable	dipole,
		real(kind=dp), dimension(3), optional	rcc,
		real(kind=dp), dimension(:, :, :, :), optional, allocatable	berry_c,
		logical, optional	do_parallel
	)

Calculates the dipole moments and berry curvature for periodic systems for kpoints.

Parameters

qs_env	...
xkp	list of kpoints
dipole	...
rcc	coordinates about which to calculate the dipole
berry_c	berry curvature calculated using Ω^γ_n = Σ_m 2Im[d^α_nm (d^β_mn)]
do_parallel	option to distribute the result in dipole across different MPI ranks

Author: Shridhar Shanbhag

Definition at line 3643 of file qs_moments.F.

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◆ qs_moment_kpoints_scf_mos()

subroutine, public qs_moments::qs_moment_kpoints_scf_mos	(	type(qs_environment_type), pointer	qs_env,
		complex(kind=dp), dimension(:, :, :, :, :), allocatable	dipole,
		real(kind=dp), dimension(3), optional	rcc,
		integer, dimension(:), intent(out), optional, allocatable	nmo_spin_out
	)

Calculates interband k-point dipoles in the existing SCF MO basis.

Parameters

qs_env	...
dipole	...
rcc	retained for interface compatibility; interband dipoles are origin independent
nmo_spin_out	number of SCF MOs available for each spin

Definition at line 3837 of file qs_moments.F.

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◆ qs_moment_kpoints()

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

Calculate and print dipole moment elements d_nm(k) for k-point calculations.

Parameters

qs_env	...
nmoments	...
reference	...
ref_point	...
max_nmo	...
unit_number	...

Author: Shridhar Shanbhag

Definition at line 4054 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()

◆ op_orbbas()

◆ op_orbbas_rtp()

◆ qs_moment_locop()

◆ set_label()

◆ print_moments()

◆ print_moments_nl()

◆ calculate_commutator_nl_terms()

◆ dipole_deriv_ao()

◆ build_local_moment_matrix_rs_img()

◆ qs_moment_kpoints_deep()

◆ qs_moment_kpoints_scf_mos()

◆ qs_moment_kpoints()