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. More...

Detailed Description

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_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_gs_cleanup (ks, scf, rdm, st, hm)

subroutine, public	electrons_gs_allocate_wavefunctions (namespace, gr, st, hm, scf, ks, ions, mc, space)

subroutine, public	electrons_gs_load_from_restart (namespace, scf, gr, mc, st, hm, ks, space, ions, ext_partners, fromScratch)

subroutine, public	electrons_gs_initialize (namespace, scf, rdm, gr, mc, st, hm, ions, ks, space, ext_partners, fromScratch)

subroutine	electrons_gs_run (namespace, scf, rdm, mc, gr, ions, ext_partners, st, ks, hm, outp, space)

Function/Subroutine Documentation

◆ electrons_ground_state_run()

subroutine, public electrons_ground_state_oct_m::electrons_ground_state_run	(	type(namespace_t), intent(in)	namespace,
		type(multicomm_t), intent(in)	mc,
		type(grid_t), intent(inout)	gr,
		type(ions_t), intent(inout)	ions,
		type(partner_list_t), intent(in)	ext_partners,
		type(states_elec_t), intent(inout)	st,
		type(v_ks_t), intent(inout)	ks,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(output_t), intent(in)	outp,
		type(electron_space_t), intent(in)	space,
		logical, intent(inout)	fromScratch
	)

Run a ground state calculation for a system of electrons.

Definition at line 161 of file electrons_ground_state.F90.

◆ electrons_gs_cleanup()

subroutine, public electrons_ground_state_oct_m::electrons_gs_cleanup	(	type(v_ks_t), intent(inout)	ks,
		type(scf_t), intent(inout)	scf,
		type(rdm_t), intent(inout)	rdm,
		type(states_elec_t), intent(inout)	st,
		type(hamiltonian_elec_t), intent(inout)	hm
	)

Definition at line 196 of file electrons_ground_state.F90.

◆ electrons_gs_allocate_wavefunctions()

subroutine, public electrons_ground_state_oct_m::electrons_gs_allocate_wavefunctions	(	type(namespace_t), intent(in)	namespace,
		type(grid_t), intent(inout)	gr,
		type(states_elec_t), intent(inout)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(scf_t), intent(inout)	scf,
		type(v_ks_t), intent(inout)	ks,
		type(ions_t), intent(inout)	ions,
		type(multicomm_t), intent(in)	mc,
		type(electron_space_t), intent(in)	space
	)

Definition at line 226 of file electrons_ground_state.F90.

◆ electrons_gs_load_from_restart()

subroutine, public electrons_ground_state_oct_m::electrons_gs_load_from_restart	(	type(namespace_t), intent(in)	namespace,
		type(scf_t), intent(inout)	scf,
		type(grid_t), intent(inout)	gr,
		type(multicomm_t), intent(in)	mc,
		type(states_elec_t), intent(inout)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(v_ks_t), intent(inout)	ks,
		type(electron_space_t), intent(in)	space,
		type(ions_t), intent(in)	ions,
		type(partner_list_t), intent(in)	ext_partners,
		logical, intent(inout)	fromScratch
	)

Definition at line 271 of file electrons_ground_state.F90.

◆ electrons_gs_initialize()

subroutine, public electrons_ground_state_oct_m::electrons_gs_initialize	(	type(namespace_t), intent(in)	namespace,
		type(scf_t), intent(inout)	scf,
		type(rdm_t), intent(inout)	rdm,
		type(grid_t), intent(inout)	gr,
		type(multicomm_t), intent(in)	mc,
		type(states_elec_t), intent(inout)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(ions_t), intent(in)	ions,
		type(v_ks_t), intent(inout)	ks,
		type(electron_space_t), intent(in)	space,
		type(partner_list_t), intent(in)	ext_partners,
		logical, intent(in)	fromScratch
	)

Definition at line 308 of file electrons_ground_state.F90.

◆ electrons_gs_run()

subroutine electrons_ground_state_oct_m::electrons_gs_run	(	type(namespace_t), intent(in)	namespace,
		type(scf_t), intent(inout)	scf,
		type(rdm_t), intent(inout)	rdm,
		type(multicomm_t), intent(in)	mc,
		type(grid_t), intent(inout)	gr,
		type(ions_t), intent(inout)	ions,
		type(partner_list_t), intent(in)	ext_partners,
		type(states_elec_t), intent(inout)	st,
		type(v_ks_t), intent(inout)	ks,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(output_t), intent(in)	outp,
		type(electron_space_t), intent(in)	space
	)

private

Definition at line 375 of file electrons_ground_state.F90.