scf.F90 File Reference

Go to the source code of this file.

Modules
module	scf_oct_m

Data Types
type	scf_oct_m::scf_t
	some variables used for the SCF cycle More...

Functions/Subroutines
subroutine, public	scf_oct_m::scf_init (scf, namespace, gr, ions, st, mc, hm, space)
subroutine, public	scf_oct_m::scf_end (scf)
subroutine, public	scf_oct_m::scf_mix_clear (scf)
subroutine, public	scf_oct_m::scf_load (scf, namespace, space, mc, gr, ions, ext_partners, st, ks, hm, restart_load)
	Loading of restarting data of the SCF cycle. More...
subroutine, public	scf_oct_m::scf_start (scf, namespace, space, gr, ions, st, ks, hm, outp, verbosity)
	Preparation of the SCF cycle. More...
subroutine	create_convergence_file (dir, fname)
subroutine, public	scf_oct_m::scf_run (scf, namespace, space, mc, gr, ions, ext_partners, st, ks, hm, outp, verbosity, iters_done, restart_dump)
	Legacy version of the SCF code. More...
subroutine, public	scf_oct_m::scf_iter (scf, namespace, space, mc, gr, ions, ext_partners, st, ks, hm, iter, outp, verbosity, iters_done, restart_dump)
subroutine	scf_write_iter (namespace)
subroutine	write_convergence_file (dir, fname)
logical function, public	scf_oct_m::scf_iter_finish (scf, namespace, space, gr, ions, st, ks, hm, iter, outp, verbosity, iters_done)
subroutine, public	scf_oct_m::scf_finish (scf, namespace, space, mc, gr, ions, ext_partners, st, ks, hm, iter, outp, verbosity, iters_done, restart_dump)
subroutine	scf_write_static (dir, fname)
subroutine, public	scf_oct_m::scf_state_info (namespace, st)
subroutine, public	scf_oct_m::scf_print_mem_use (namespace)
subroutine	scf_oct_m::scf_update_initial_quantity (scf, hm, criterion)
	Update the quantity at the begining of a SCF cycle. More...
subroutine	scf_oct_m::scf_update_diff_quantity (scf, hm, st, gr, rhoout, rhoin, criterion)
	Update the quantity at the begining of a SCF cycle. More...
subroutine	scf_oct_m::write_dipole (st, hm, space, dipole, iunit, namespace)

Variables
integer, parameter, public	scf_oct_m::verb_no = 0
integer, parameter, public	scf_oct_m::verb_compact = 1
integer, parameter, public	scf_oct_m::verb_full = 3

Function/Subroutine Documentation

create_convergence_file()

subroutine scf_start::create_convergence_file ( character(len=*), intent(in)  dir, character(len=*), intent(in)  fname  )

private

Definition at line 779 of file scf.F90.

scf_write_iter()

subroutine scf_iter::scf_write_iter ( type(namespace_t), intent(in)  namespace )

private

Definition at line 1104 of file scf.F90.

write_convergence_file()

subroutine scf_iter::write_convergence_file ( character(len=*), intent(in)  dir, character(len=*), intent(in)  fname  )

private

Definition at line 1171 of file scf.F90.

scf_write_static()

subroutine scf_finish::scf_write_static ( character(len=*), intent(in)  dir, character(len=*), intent(in)  fname  )

private

Definition at line 1388 of file scf.F90.