commutator_rpnl.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	commutator_rpnl
	Calculation of the non-local pseudopotential contribution to the core Hamiltonian <a|V(non-local)|b> = <a|p(l,i)>h(i,j)<p(l,j)|b>

Functions/Subroutines
subroutine, public	commutator_rpnl::build_com_rpnl (matrix_rv, qs_kind_set, sab_orb, sap_ppnl, eps_ppnl)
	...
subroutine, public	commutator_rpnl::build_com_mom_nl (qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, cell, matrix_rv, matrix_rxrv, matrix_rrv, matrix_rvr, matrix_rrv_vrr, matrix_r_rxvr, matrix_rxvr_r, matrix_r_doublecom, pseudoatom, ref_point)
	Calculate [r,Vnl] (matrix_rv), r x [r,Vnl] (matrix_rxrv) or [rr,Vnl] (matrix_rrv) in AO basis. Reference point is required for the two latter options Update: Calculate rxVnlxr (matrix_rvr) and rxrxVnl + Vnlxrxr (matrix_rrv_vrr) in AO basis. Added in the first place for current correction in the VG formalism (first order wrt vector potential).
subroutine, public	commutator_rpnl::build_com_nl_mag (qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, matrix_mag_nl, refpoint, cell)
	calculate \sum_R_ps (R_ps - R_nu) x [V_nl, r] summing over all pseudized atoms R
subroutine, public	commutator_rpnl::build_com_vnl_giao (qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, matrix_rv, ref_point, cell, direction_or)
	Calculate matrix_rv(gamma, delta) = < R^eta_gamma * Vnl * r_delta > for GIAOs.