rpa_gw_static_cohsex.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	rpa_gw_static_cohsex
	Static Coulomb-hole screened-exchange (COHSEX) quasiparticle energies and MOs in the O(N^4) (RI_RPAGW) GW code for molecules.

Functions/Subroutines
subroutine, public	rpa_gw_static_cohsex::static_cohsex_qp_energies (fm_mat_q, fm_mat_s_gw, fm_mat_s_gw_work, dimen_ri, nmo, homo, gw_corr_lev_occ, gw_corr_lev_virt, eigenval, mo_coeff, unit_nr, qs_env, mp2_env, eigenval_dg, eigenval_cn, u_qp_all)
	Compute and print the diagonal (ϵ^DG) static COHSEX quasiparticle energies; with COHSEX QP_UPDATE also the canonical (ϵ^CN) energies and the canonical MOs.
subroutine, public	rpa_gw_static_cohsex::get_static_cohsex_mo_coeff (mo_coeff, u_qp, fm_qp_mo)
	Canonical static COHSEX MO coefficients C^QP_μn = Σ_m C_μm U_mn.
subroutine, public	rpa_gw_static_cohsex::rotate_bse_slab (fm_slab, dimen_ri, n_outer, n_inner, u_outer, u_inner)
	Rotate an RI 3-center slab to the canonical static COHSEX MOs.