rdmft_oct_m Module Reference

Data Types
type	rdm_t

Functions/Subroutines
subroutine, public	rdmft_init (rdm, namespace, gr, st, mc, space, fromScratch)
subroutine, public	rdmft_end (rdm)
subroutine, public	scf_rdmft (rdm, namespace, space, gr, ions, ext_partners, st, ks, hm, outp, restart_dump)
subroutine	calc_maxfo (namespace, hm, st, gr, rdm)
subroutine	calc_photon_number (space, gr, st, photons, photon_number_state, ekin_state, epot_state)
subroutine	set_occ_pinning (st)
subroutine	scf_occ_no (rdm, namespace, gr, hm, space, st, energy)
subroutine	scf_occ (rdm, namespace, gr, hm, space, st, energy)
subroutine	objective_rdmft (size, theta, objective, getgrad, df)
subroutine	write_iter_info_rdmft (iter, size, energy, maxdr, maxdf, theta)
subroutine	scf_orb (rdm, namespace, gr, st, hm, space, energy)
subroutine	scf_orb_cg (rdm, namespace, space, gr, ions, ext_partners, st, ks, hm, energy)
subroutine	construct_lambda (namespace, hm, st, gr, lambda, rdm)
subroutine	assign_eigfunctions (rdm, st, lambda)
subroutine	total_energy_rdm (rdm, occ, energy, dE_dn)
subroutine	rdm_derivatives (rdm, namespace, hm, st, gr, space)
subroutine	rdm_integrals (rdm, namespace, hm, st, mesh)
subroutine	sum_integrals (rdm)

Variables
type(rdm_t), pointer	rdm_ptr

Function/Subroutine Documentation

rdmft_init()

subroutine, public rdmft_oct_m::rdmft_init	(	type(rdm_t), intent(out)	rdm,
		type(namespace_t), intent(in)	namespace,
		type(grid_t), intent(inout)	gr,
		type(states_elec_t), intent(in)	st,
		type(multicomm_t), intent(in)	mc,
		class(space_t), intent(in)	space,
		logical, intent(in)	fromScratch
	)

Parameters

[in,out]	gr	grid
[in]	st	States

Definition at line 213 of file rdmft.F90.

rdmft_end()

subroutine, public rdmft_oct_m::rdmft_end

(

type(rdm_t), intent(inout)

rdm

)

Definition at line 350 of file rdmft.F90.

scf_rdmft()

subroutine, public rdmft_oct_m::scf_rdmft	(	type(rdm_t), intent(inout)	rdm,
		type(namespace_t), intent(in)	namespace,
		type(electron_space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(ions_t), intent(in)	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(restart_t), intent(in)	restart_dump
	)

Parameters

[in]	gr	grid
[in]	ions	geometry
[in,out]	st	States
[in,out]	ks	Kohn-Sham
[in,out]	hm	Hamiltonian
[in]	outp	output

Definition at line 380 of file rdmft.F90.

calc_maxfo()

subroutine rdmft_oct_m::calc_maxfo ( type(namespace_t), intent(in)  namespace, type(hamiltonian_elec_t), intent(inout)  hm, type(states_elec_t), intent(inout)  st, type(grid_t), intent(in)  gr, type(rdm_t), intent(inout)  rdm  )

private

Definition at line 687 of file rdmft.F90.

calc_photon_number()

subroutine rdmft_oct_m::calc_photon_number ( class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(photon_mode_t), intent(inout)  photons, real(real64), dimension(:), intent(out)  photon_number_state, real(real64), dimension(:), intent(out)  ekin_state, real(real64), dimension(:), intent(out)  epot_state  )

private

Definition at line 722 of file rdmft.F90.

set_occ_pinning()

subroutine rdmft_oct_m::set_occ_pinning ( type(states_elec_t), intent(inout)  st )

private

Definition at line 783 of file rdmft.F90.

scf_occ_no()

subroutine rdmft_oct_m::scf_occ_no ( type(rdm_t), intent(inout)  rdm, type(namespace_t), intent(in)  namespace, type(grid_t), intent(in)  gr, type(hamiltonian_elec_t), intent(in)  hm, class(space_t), intent(in)  space, type(states_elec_t), intent(inout)  st, real(real64), intent(out)  energy  )

private

Definition at line 807 of file rdmft.F90.

scf_occ()

subroutine rdmft_oct_m::scf_occ ( type(rdm_t), intent(inout), target  rdm, type(namespace_t), intent(in)  namespace, type(grid_t), intent(in)  gr, type(hamiltonian_elec_t), intent(in)  hm, class(space_t), intent(in)  space, type(states_elec_t), intent(inout)  st, real(real64), intent(out)  energy  )

private

Definition at line 849 of file rdmft.F90.

objective_rdmft()

subroutine rdmft_oct_m::objective_rdmft ( integer, intent(in)  size, real(real64), dimension(size), intent(in)  theta, real(real64), intent(inout)  objective, integer, intent(in)  getgrad, real(real64), dimension(size), intent(inout)  df  )

private

Definition at line 995 of file rdmft.F90.

write_iter_info_rdmft()

subroutine rdmft_oct_m::write_iter_info_rdmft ( integer, intent(in)  iter, integer, intent(in)  size, real(real64), intent(in)  energy, real(real64), intent(in)  maxdr, real(real64), intent(in)  maxdf, real(real64), dimension(size), intent(in)  theta  )

private

Definition at line 1047 of file rdmft.F90.

scf_orb()

subroutine rdmft_oct_m::scf_orb ( type(rdm_t), intent(inout)  rdm, type(namespace_t), intent(in)  namespace, type(grid_t), intent(in)  gr, type(states_elec_t), intent(inout)  st, type(hamiltonian_elec_t), intent(in)  hm, class(space_t), intent(in)  space, real(real64), intent(out)  energy  )

private

Parameters

[in]	gr	grid
[in,out]	st	States
[in]	hm	Hamiltonian

Definition at line 1061 of file rdmft.F90.

scf_orb_cg()

subroutine rdmft_oct_m::scf_orb_cg ( type(rdm_t), intent(inout)  rdm, type(namespace_t), intent(in)  namespace, type(electron_space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(ions_t), intent(in)  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, real(real64), intent(out)  energy  )

private

Parameters

[in]	gr	grid
[in]	ions	geometry
[in,out]	st	States
[in,out]	ks	Kohn-Sham
[in,out]	hm	Hamiltonian

Definition at line 1128 of file rdmft.F90.

construct_lambda()

subroutine rdmft_oct_m::construct_lambda ( type(namespace_t), intent(in)  namespace, type(hamiltonian_elec_t), intent(in)  hm, type(states_elec_t), intent(inout)  st, type(grid_t), intent(in)  gr, real(real64), dimension(:,:), intent(out)  lambda, type(rdm_t), intent(inout)  rdm  )

private

Parameters

[out]

lambda

(1:stnst, 1:stnst)

Definition at line 1192 of file rdmft.F90.

assign_eigfunctions()

subroutine rdmft_oct_m::assign_eigfunctions ( type(rdm_t), intent(inout)  rdm, type(states_elec_t), intent(inout)  st, real(real64), dimension(:, :), intent(in)  lambda  )

private

Definition at line 1286 of file rdmft.F90.

total_energy_rdm()

subroutine rdmft_oct_m::total_energy_rdm ( type(rdm_t), intent(in)  rdm, real(real64), dimension(:), intent(in)  occ, real(real64), intent(out)  energy, real(real64), dimension(:), intent(out), optional  dE_dn  )

private

Parameters

[out]

de_dn

(1:stnst)

Definition at line 1316 of file rdmft.F90.

rdm_derivatives()

subroutine rdmft_oct_m::rdm_derivatives ( type(rdm_t), intent(inout)  rdm, type(namespace_t), intent(in)  namespace, type(hamiltonian_elec_t), intent(in)  hm, type(states_elec_t), intent(inout)  st, type(grid_t), intent(in)  gr, class(space_t), intent(in)  space  )

private

Definition at line 1365 of file rdmft.F90.

rdm_integrals()

subroutine rdmft_oct_m::rdm_integrals ( type(rdm_t), intent(inout)  rdm, type(namespace_t), intent(in)  namespace, type(hamiltonian_elec_t), intent(in)  hm, type(states_elec_t), intent(in)  st, class(mesh_t), intent(in)  mesh  )

private

Definition at line 1474 of file rdmft.F90.

sum_integrals()

subroutine rdmft_oct_m::sum_integrals ( type(rdm_t), intent(inout)  rdm )

private

Definition at line 1514 of file rdmft.F90.

Variable Documentation

rdm_ptr

type(rdm_t), pointer rdmft_oct_m::rdm_ptr

private

Definition at line 208 of file rdmft.F90.