qs_moments.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	qs_moments::build_local_moment_matrix (qs_env, moments, nmoments, ref_point, ref_points, basis_type, all_images, minimum_image, neighbor_image, first_component)
	...
subroutine, public	qs_moments::get_multipoles_ao (qs_env, n_moments, matrix_multipole, rpoint)
	The AO multipoles M^k_µν = <φ_µ|(r - r_0)^k|φ_ν> of every order up to n_moments, on the block pattern of the overlap, about r_0, the centre of atomic charges; k = x, y, z for order 1, then xx, xy, xz, yy, yz, zz for order 2.
subroutine, public	qs_moments::build_local_moments_der_matrix (qs_env, moments_der, nmoments_der, nmoments, ref_point, moments, basis_type, minimum_image, ordered, lambda, deltar, neighbor_image)
	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	qs_moments::build_local_magmom_matrix (qs_env, magmom, nmoments, ref_point, ref_points, basis_type)
	...
subroutine, public	qs_moments::build_berry_moment_matrix (qs_env, cosmat, sinmat, kvec, sab_orb_external, basis_type)
	...
subroutine, public	qs_moments::build_berry_kpoint_matrix (qs_env, cosmat, sinmat, kvec, basis_type, ordered, ordered_kpoints)
	...
subroutine, public	qs_moments::qs_moment_berry_phase (qs_env, magnetic, nmoments, reference, ref_point, unit_number, unit_str)
	...
subroutine, public	qs_moments::op_orbbas (cosmat, sinmat, mos, op_fm_set, opvec)
	...
subroutine, public	qs_moments::op_orbbas_rtp (cosmat, sinmat, mos, op_fm_set, mos_new)
	...
subroutine, public	qs_moments::qs_moment_locop (qs_env, magnetic, nmoments, reference, ref_point, unit_number, vel_reprs, com_nl, unit_str)
	...
subroutine, public	qs_moments::set_label (label, ix, iy, iz)
	...
subroutine, public	qs_moments::print_moments (unit_number, nmom, rmom, rlab, rcc, cell, periodic, mmom, rmom_vel, unit_str)
	...
subroutine, public	qs_moments::print_moments_nl (unit_number, nmom, rlab, mmom, rmom_vel)
	...
subroutine, public	qs_moments::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	qs_moments::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_moments::qs_moment_kpoints_deep (qs_env, xkp, dipole, rcc, berry_c, momentum, energy, do_parallel)
	Calculate interband k-point dipole moments d_nm(k) = i<u_n|∇_k|u_m>, Berry curvature, momentum and band energies for a periodic system for k-points.
subroutine, public	qs_moments::qs_moment_kpoints_deep_soc (qs_env, xkp, dipole, rcc, berry_c, momentum, energy, do_parallel)
	Calculate interband k-point dipole moments d_nm(k) = i<u_n|∇_k|u_m>, Berry curvature, momentum and band energies for a periodic system for k-points with spin-orbit coupling (SOC) in the 2*nao spinor basis, via the length-gauge sum rule. SOC enters both the Hamiltonian and the velocity operator (the k-derivative of V^SOC is included). Mirrors qs_moment_kpoints_deep but promoted to spinor space; the two spin channels are merged into 2*nao spinor bands (returned with spin dimension 1).
subroutine, public	qs_moments::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_moments::qs_moment_kpoints (qs_env, nmoments, reference, ref_point, max_nmo, unit_number, do_soc, unit_str, dip_file, bc_file)
	Calculate and print dipole moment elements d_nm(k) = i<u_n|∇_k|u_m> for k-point calculations.