embed_types::opt_dmfet_pot_type Type Reference

Type containing main data for matrix embedding potential optimization. More...

Data Fields
type(cp_fm_type), pointer	dmfet_pot => NULL()
type(cp_fm_type), pointer	dm_1 => NULL()
type(cp_fm_type), pointer	dm_2 => NULL()
type(cp_fm_type), pointer	dm_total => NULL()
type(cp_fm_type), pointer	dm_diff => NULL()
type(cp_fm_type), pointer	dmfet_pot_beta => NULL()
type(cp_fm_type), pointer	dm_total_beta => NULL()
type(cp_fm_type), pointer	dm_diff_beta => NULL()
type(cp_fm_type), pointer	dm_subsys => NULL()
type(cp_fm_type), pointer	dm_subsys_beta => NULL()
real(kind=dp)	trust_rad = 0.0_dp
real(kind=dp)	conv_max = 0.0_dp
real(kind=dp)	conv_int = 0.0_dp
real(kind=dp)	conv_max_beta = 0.0_dp
real(kind=dp)	conv_int_beta = 0.0_dp
logical	accept_step = .FALSE.
logical	converged = .FALSE.
logical	read_dmfet_pot = .FALSE.
logical	change_spin = .FALSE.
logical	open_shell_embed = .FALSE.
real(kind=dp), dimension(:), allocatable	w_func
real(kind=dp), dimension(:), allocatable	max_diff
real(kind=dp), dimension(:), allocatable	int_diff
integer	n_iter = -1
integer	i_iter = -1
integer	last_accepted = -1
integer, dimension(:), allocatable	all_nspins

Detailed Description

Type containing main data for matrix embedding potential optimization.

Author

Vladimir Rybkin

Definition at line 105 of file embed_types.F.

Field Documentation

dmfet_pot

type(cp_fm_type), pointer embed_types::opt_dmfet_pot_type::dmfet_pot => NULL()

Definition at line 106 of file embed_types.F.

dm_1

type(cp_fm_type), pointer embed_types::opt_dmfet_pot_type::dm_1 => NULL()

Definition at line 106 of file embed_types.F.

dm_2

type(cp_fm_type), pointer embed_types::opt_dmfet_pot_type::dm_2 => NULL()

Definition at line 106 of file embed_types.F.

dm_total

type(cp_fm_type), pointer embed_types::opt_dmfet_pot_type::dm_total => NULL()

Definition at line 106 of file embed_types.F.

dm_diff

type(cp_fm_type), pointer embed_types::opt_dmfet_pot_type::dm_diff => NULL()

Definition at line 106 of file embed_types.F.

dmfet_pot_beta

type(cp_fm_type), pointer embed_types::opt_dmfet_pot_type::dmfet_pot_beta => NULL()

Definition at line 106 of file embed_types.F.

dm_total_beta

type(cp_fm_type), pointer embed_types::opt_dmfet_pot_type::dm_total_beta => NULL()

Definition at line 106 of file embed_types.F.

dm_diff_beta

type(cp_fm_type), pointer embed_types::opt_dmfet_pot_type::dm_diff_beta => NULL()

Definition at line 106 of file embed_types.F.

dm_subsys

type(cp_fm_type), pointer embed_types::opt_dmfet_pot_type::dm_subsys => NULL()

Definition at line 106 of file embed_types.F.

dm_subsys_beta

type(cp_fm_type), pointer embed_types::opt_dmfet_pot_type::dm_subsys_beta => NULL()

Definition at line 106 of file embed_types.F.

trust_rad

real(kind=dp) embed_types::opt_dmfet_pot_type::trust_rad = 0.0_dp

Definition at line 110 of file embed_types.F.

conv_max

real(kind=dp) embed_types::opt_dmfet_pot_type::conv_max = 0.0_dp

Definition at line 110 of file embed_types.F.

conv_int

real(kind=dp) embed_types::opt_dmfet_pot_type::conv_int = 0.0_dp

Definition at line 110 of file embed_types.F.

conv_max_beta

real(kind=dp) embed_types::opt_dmfet_pot_type::conv_max_beta = 0.0_dp

Definition at line 110 of file embed_types.F.

conv_int_beta

real(kind=dp) embed_types::opt_dmfet_pot_type::conv_int_beta = 0.0_dp

Definition at line 110 of file embed_types.F.

accept_step

logical embed_types::opt_dmfet_pot_type::accept_step = .FALSE.

Definition at line 113 of file embed_types.F.

converged

logical embed_types::opt_dmfet_pot_type::converged = .FALSE.

Definition at line 113 of file embed_types.F.

read_dmfet_pot

logical embed_types::opt_dmfet_pot_type::read_dmfet_pot = .FALSE.

Definition at line 113 of file embed_types.F.

change_spin

logical embed_types::opt_dmfet_pot_type::change_spin = .FALSE.

Definition at line 113 of file embed_types.F.

open_shell_embed

logical embed_types::opt_dmfet_pot_type::open_shell_embed = .FALSE.

Definition at line 113 of file embed_types.F.

w_func

real(kind=dp), dimension(:), allocatable embed_types::opt_dmfet_pot_type::w_func

Definition at line 116 of file embed_types.F.

max_diff

real(kind=dp), dimension(:), allocatable embed_types::opt_dmfet_pot_type::max_diff

Definition at line 116 of file embed_types.F.

int_diff

real(kind=dp), dimension(:), allocatable embed_types::opt_dmfet_pot_type::int_diff

Definition at line 116 of file embed_types.F.

n_iter

integer embed_types::opt_dmfet_pot_type::n_iter = -1

Definition at line 117 of file embed_types.F.

i_iter

integer embed_types::opt_dmfet_pot_type::i_iter = -1

Definition at line 117 of file embed_types.F.

last_accepted

integer embed_types::opt_dmfet_pot_type::last_accepted = -1

Definition at line 117 of file embed_types.F.

all_nspins

integer, dimension(:), allocatable embed_types::opt_dmfet_pot_type::all_nspins

Definition at line 118 of file embed_types.F.

---

The documentation for this type was generated from the following file:

• embed_types.F