(git:58e3e09)
qs_moments.F File Reference

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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::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 qs_moments::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 qs_moments::build_local_moment_matrix (qs_env, moments, nmoments, ref_point, ref_points, basis_type)
 ... More...
 
subroutine, public qs_moments::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 qs_moments::build_local_magmom_matrix (qs_env, magmom, nmoments, ref_point, ref_points, basis_type)
 ... More...
 
subroutine, public qs_moments::build_berry_moment_matrix (qs_env, cosmat, sinmat, kvec, sab_orb_external, basis_type)
 ... More...
 
subroutine, public qs_moments::build_berry_kpoint_matrix (qs_env, cosmat, sinmat, kvec, basis_type)
 ... More...
 
subroutine, public qs_moments::qs_moment_berry_phase (qs_env, magnetic, nmoments, reference, ref_point, unit_number)
 ... More...
 
subroutine, public qs_moments::qs_moment_locop (qs_env, magnetic, nmoments, reference, ref_point, unit_number, vel_reprs, com_nl)
 ... More...
 
subroutine, public qs_moments::dipole_deriv_ao (qs_env, difdip, deltaR, order, rcc)
 ... More...