electrons_ground_state.F90 File Reference

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Modules
module	electrons_ground_state_oct_m
	A set of subroutines for performing the parts of a ground state calculation with an electrons system. The routine arguments resolve all the key attributes that comprise an electrons system, without explicit knowledge of the electrons_t, offering lower-level API.

Functions/Subroutines
subroutine, public	electrons_ground_state_oct_m::electrons_ground_state_run (namespace, mc, gr, ions, ext_partners, st, ks, hm, outp, space, fromScratch)
	Run a ground state calculation for a system of electrons. More...
subroutine, public	electrons_ground_state_oct_m::electrons_gs_cleanup (ks, scf, rdm, st, hm)
subroutine, public	electrons_ground_state_oct_m::electrons_gs_allocate_wavefunctions (namespace, gr, st, hm, scf, ks, ions, mc, space)
subroutine, public	electrons_ground_state_oct_m::electrons_gs_load_from_restart (namespace, scf, gr, mc, st, hm, ks, space, ions, ext_partners, fromScratch)
subroutine, public	electrons_ground_state_oct_m::electrons_gs_initialize (namespace, scf, rdm, gr, mc, st, hm, ions, ks, space, ext_partners, fromScratch)
subroutine	electrons_ground_state_oct_m::electrons_gs_run (namespace, scf, rdm, mc, gr, ions, ext_partners, st, ks, hm, outp, space)