kg_environment_types::energy_correction_type Type Reference

Contains information on the energy correction functional for KG. More...

Data Fields
character(len=20)	ec_name
integer	energy_functional
integer	ks_solver
integer	factorization
real(kind=dp)	eps_default
character(len=20)	basis
logical	mao
integer	mao_max_iter
real(kind=dp)	mao_eps_grad
real(kind=dp)	etotal
real(kind=dp)	eband
real(kind=dp)	exc
real(kind=dp)	ehartree
real(kind=dp)	vhxc
real(kind=dp)	edispersion
type(neighbor_list_set_p_type), dimension(:), pointer	sab_orb
type(neighbor_list_set_p_type), dimension(:), pointer	sac_ppl
type(neighbor_list_set_p_type), dimension(:), pointer	sap_ppnl
type(task_list_type), pointer	task_list
type(section_vals_type), pointer	xc_section
type(qs_dispersion_type), pointer	dispersion_env
type(dbcsr_p_type), dimension(:, :), pointer	matrix_ks
type(dbcsr_p_type), dimension(:, :), pointer	matrix_h
type(dbcsr_p_type), dimension(:, :), pointer	matrix_s
type(dbcsr_p_type), dimension(:, :), pointer	matrix_t
type(dbcsr_p_type), dimension(:, :), pointer	matrix_p
type(dbcsr_p_type), dimension(:), pointer	mao_coef

Detailed Description

Contains information on the energy correction functional for KG.

History

03.2014 created

Author

JGH

Definition at line 55 of file kg_environment_types.F.

Field Documentation

ec_name

character(len=20) kg_environment_types::energy_correction_type::ec_name

Definition at line 56 of file kg_environment_types.F.

energy_functional

integer kg_environment_types::energy_correction_type::energy_functional

Definition at line 57 of file kg_environment_types.F.

ks_solver

integer kg_environment_types::energy_correction_type::ks_solver

Definition at line 58 of file kg_environment_types.F.

factorization

integer kg_environment_types::energy_correction_type::factorization

Definition at line 59 of file kg_environment_types.F.

eps_default

real(kind=dp) kg_environment_types::energy_correction_type::eps_default

Definition at line 60 of file kg_environment_types.F.

basis

character(len=20) kg_environment_types::energy_correction_type::basis

Definition at line 62 of file kg_environment_types.F.

mao

logical kg_environment_types::energy_correction_type::mao

Definition at line 63 of file kg_environment_types.F.

mao_max_iter

integer kg_environment_types::energy_correction_type::mao_max_iter

Definition at line 64 of file kg_environment_types.F.

mao_eps_grad

real(kind=dp) kg_environment_types::energy_correction_type::mao_eps_grad

Definition at line 65 of file kg_environment_types.F.

etotal

real(kind=dp) kg_environment_types::energy_correction_type::etotal

Definition at line 67 of file kg_environment_types.F.

eband

real(kind=dp) kg_environment_types::energy_correction_type::eband

Definition at line 68 of file kg_environment_types.F.

exc

real(kind=dp) kg_environment_types::energy_correction_type::exc

Definition at line 68 of file kg_environment_types.F.

ehartree

real(kind=dp) kg_environment_types::energy_correction_type::ehartree

Definition at line 68 of file kg_environment_types.F.

vhxc

real(kind=dp) kg_environment_types::energy_correction_type::vhxc

Definition at line 68 of file kg_environment_types.F.

edispersion

real(kind=dp) kg_environment_types::energy_correction_type::edispersion

Definition at line 69 of file kg_environment_types.F.

sab_orb

type(neighbor_list_set_p_type), dimension(:), pointer kg_environment_types::energy_correction_type::sab_orb

Definition at line 71 of file kg_environment_types.F.

sac_ppl

type(neighbor_list_set_p_type), dimension(:), pointer kg_environment_types::energy_correction_type::sac_ppl

Definition at line 71 of file kg_environment_types.F.

sap_ppnl

type(neighbor_list_set_p_type), dimension(:), pointer kg_environment_types::energy_correction_type::sap_ppnl

Definition at line 71 of file kg_environment_types.F.

task_list

type(task_list_type), pointer kg_environment_types::energy_correction_type::task_list

Definition at line 73 of file kg_environment_types.F.

xc_section

type(section_vals_type), pointer kg_environment_types::energy_correction_type::xc_section

Definition at line 75 of file kg_environment_types.F.

dispersion_env

type(qs_dispersion_type), pointer kg_environment_types::energy_correction_type::dispersion_env

Definition at line 76 of file kg_environment_types.F.

matrix_ks

type(dbcsr_p_type), dimension(:, :), pointer kg_environment_types::energy_correction_type::matrix_ks

Definition at line 79 of file kg_environment_types.F.

matrix_h

type(dbcsr_p_type), dimension(:, :), pointer kg_environment_types::energy_correction_type::matrix_h

Definition at line 80 of file kg_environment_types.F.

matrix_s

type(dbcsr_p_type), dimension(:, :), pointer kg_environment_types::energy_correction_type::matrix_s

Definition at line 81 of file kg_environment_types.F.

matrix_t

type(dbcsr_p_type), dimension(:, :), pointer kg_environment_types::energy_correction_type::matrix_t

Definition at line 82 of file kg_environment_types.F.

matrix_p

type(dbcsr_p_type), dimension(:, :), pointer kg_environment_types::energy_correction_type::matrix_p

Definition at line 83 of file kg_environment_types.F.

mao_coef

type(dbcsr_p_type), dimension(:), pointer kg_environment_types::energy_correction_type::mao_coef

Definition at line 85 of file kg_environment_types.F.

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

• kg_environment_types.F