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Data Fields
ec_env_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 = 0
 
integer ks_solver = 0
 
integer factorization = 0
 
integer ec_initial_guess = 0
 
real(kind=dp) eps_default = 0.0_dp
 
logical do_ec_admm = .FALSE.
 
logical do_ec_hfx = .FALSE.
 
logical should_update = .FALSE.
 
logical use_ls_solver = .FALSE.
 
logical reuse_hfx = .FALSE.
 
logical basis_inconsistent = .FALSE.
 
logical debug_forces = .FALSE.
 
logical debug_stress = .FALSE.
 
character(len=20) basis = ""
 
logical mao = .FALSE.
 
logical do_skip = .FALSE.
 
logical skip_ec = .FALSE.
 
integer mao_max_iter = 0
 
real(kind=dp) mao_eps_grad = 0.0_dp
 
real(kind=dp) mao_eps1 = 0.0_dp
 
integer mao_iolevel = 0
 
real(kind=dp) etotal = 0.0_dp
 
real(kind=dp) old_etotal = 0.0_dp
 
real(kind=dp) eband = 0.0_dp
 
real(kind=dp) ecore = 0.0_dp
 
real(kind=dp) exc = 0.0_dp
 
real(kind=dp) ehartree = 0.0_dp
 
real(kind=dp) vhxc = 0.0_dp
 
real(kind=dp) edispersion = 0.0_dp
 
real(kind=dp) efield_elec = 0.0_dp
 
real(kind=dp) efield_nuclear = 0.0_dp
 
real(kind=dp) ex = 0.0_dp
 
real(kind=dp) exc_aux_fit = 0.0_dp
 
type(qs_force_type), dimension(:), pointer force => Null()
 
type(neighbor_list_set_p_type), dimension(:), pointer sab_orb => Null()
 
type(neighbor_list_set_p_type), dimension(:), pointer sac_ppl => Null()
 
type(neighbor_list_set_p_type), dimension(:), pointer sap_ppnl => Null()
 
type(task_list_type), pointer task_list => Null()
 
type(section_vals_type), pointer xc_section => Null()
 
type(qs_dispersion_type), pointer dispersion_env => Null()
 
type(dbcsr_p_type), dimension(:, :), pointer matrix_ks => Null()
 
type(dbcsr_p_type), dimension(:, :), pointer matrix_h => Null()
 
type(dbcsr_p_type), dimension(:, :), pointer matrix_s => Null()
 
type(dbcsr_p_type), dimension(:, :), pointer matrix_t => Null()
 
type(dbcsr_p_type), dimension(:, :), pointer matrix_p => Null()
 
type(dbcsr_p_type), dimension(:, :), pointer matrix_w => Null()
 
type(dbcsr_p_type), dimension(:), pointer mao_coef => Null()
 
type(qs_p_env_type), pointer p_env => Null()
 
type(dbcsr_p_type), dimension(:), pointer matrix_hz => Null()
 
type(dbcsr_p_type), dimension(:), pointer matrix_wz => Null()
 
type(dbcsr_p_type), dimension(:), pointer matrix_z => Null()
 
type(dbcsr_p_type), dimension(:), pointer z_admm => Null()
 
type(pw_r3d_rs_type), dimension(:), pointer rhoout_r => Null()
 
type(pw_r3d_rs_type), dimension(:), pointer rhoz_r => Null()
 
type(pw_r3d_rs_type) vh_rspace = pw_r3d_rs_type()
 
type(pw_r3d_rs_type), dimension(:), pointer vxc_rspace => Null()
 
type(pw_r3d_rs_type), dimension(:), pointer vtau_rspace => Null()
 
type(pw_r3d_rs_type), dimension(:), pointer vadmm_rspace => Null()
 
type(efield_berry_type), pointer efield => NULL()
 
type(ls_scf_env_type), pointer ls_env => Null()
 
type(hfx_type), dimension(:, :), pointer x_data => Null()
 
type(section_vals_type), pointer xc_section_primary => Null()
 
type(section_vals_type), pointer xc_section_aux => Null()
 

Detailed Description

Contains information on the energy correction functional for KG.

History
03.2014 created
Author
JGH

Definition at line 53 of file ec_env_types.F.

Field Documentation

◆ ec_name

character(len=20) ec_env_types::energy_correction_type::ec_name = ""

Definition at line 54 of file ec_env_types.F.

◆ energy_functional

integer ec_env_types::energy_correction_type::energy_functional = 0

Definition at line 55 of file ec_env_types.F.

◆ ks_solver

integer ec_env_types::energy_correction_type::ks_solver = 0

Definition at line 56 of file ec_env_types.F.

◆ factorization

integer ec_env_types::energy_correction_type::factorization = 0

Definition at line 57 of file ec_env_types.F.

◆ ec_initial_guess

integer ec_env_types::energy_correction_type::ec_initial_guess = 0

Definition at line 58 of file ec_env_types.F.

◆ eps_default

real(kind=dp) ec_env_types::energy_correction_type::eps_default = 0.0_dp

Definition at line 59 of file ec_env_types.F.

◆ do_ec_admm

logical ec_env_types::energy_correction_type::do_ec_admm = .FALSE.

Definition at line 60 of file ec_env_types.F.

◆ do_ec_hfx

logical ec_env_types::energy_correction_type::do_ec_hfx = .FALSE.

Definition at line 61 of file ec_env_types.F.

◆ should_update

logical ec_env_types::energy_correction_type::should_update = .FALSE.

Definition at line 62 of file ec_env_types.F.

◆ use_ls_solver

logical ec_env_types::energy_correction_type::use_ls_solver = .FALSE.

Definition at line 63 of file ec_env_types.F.

◆ reuse_hfx

logical ec_env_types::energy_correction_type::reuse_hfx = .FALSE.

Definition at line 64 of file ec_env_types.F.

◆ basis_inconsistent

logical ec_env_types::energy_correction_type::basis_inconsistent = .FALSE.

Definition at line 65 of file ec_env_types.F.

◆ debug_forces

logical ec_env_types::energy_correction_type::debug_forces = .FALSE.

Definition at line 67 of file ec_env_types.F.

◆ debug_stress

logical ec_env_types::energy_correction_type::debug_stress = .FALSE.

Definition at line 68 of file ec_env_types.F.

◆ basis

character(len=20) ec_env_types::energy_correction_type::basis = ""

Definition at line 70 of file ec_env_types.F.

◆ mao

logical ec_env_types::energy_correction_type::mao = .FALSE.

Definition at line 71 of file ec_env_types.F.

◆ do_skip

logical ec_env_types::energy_correction_type::do_skip = .FALSE.

Definition at line 73 of file ec_env_types.F.

◆ skip_ec

logical ec_env_types::energy_correction_type::skip_ec = .FALSE.

Definition at line 73 of file ec_env_types.F.

◆ mao_max_iter

integer ec_env_types::energy_correction_type::mao_max_iter = 0

Definition at line 74 of file ec_env_types.F.

◆ mao_eps_grad

real(kind=dp) ec_env_types::energy_correction_type::mao_eps_grad = 0.0_dp

Definition at line 75 of file ec_env_types.F.

◆ mao_eps1

real(kind=dp) ec_env_types::energy_correction_type::mao_eps1 = 0.0_dp

Definition at line 76 of file ec_env_types.F.

◆ mao_iolevel

integer ec_env_types::energy_correction_type::mao_iolevel = 0

Definition at line 77 of file ec_env_types.F.

◆ etotal

real(kind=dp) ec_env_types::energy_correction_type::etotal = 0.0_dp

Definition at line 79 of file ec_env_types.F.

◆ old_etotal

real(kind=dp) ec_env_types::energy_correction_type::old_etotal = 0.0_dp

Definition at line 79 of file ec_env_types.F.

◆ eband

real(kind=dp) ec_env_types::energy_correction_type::eband = 0.0_dp

Definition at line 80 of file ec_env_types.F.

◆ ecore

real(kind=dp) ec_env_types::energy_correction_type::ecore = 0.0_dp

Definition at line 80 of file ec_env_types.F.

◆ exc

real(kind=dp) ec_env_types::energy_correction_type::exc = 0.0_dp

Definition at line 80 of file ec_env_types.F.

◆ ehartree

real(kind=dp) ec_env_types::energy_correction_type::ehartree = 0.0_dp

Definition at line 80 of file ec_env_types.F.

◆ vhxc

real(kind=dp) ec_env_types::energy_correction_type::vhxc = 0.0_dp

Definition at line 80 of file ec_env_types.F.

◆ edispersion

real(kind=dp) ec_env_types::energy_correction_type::edispersion = 0.0_dp

Definition at line 82 of file ec_env_types.F.

◆ efield_elec

real(kind=dp) ec_env_types::energy_correction_type::efield_elec = 0.0_dp

Definition at line 82 of file ec_env_types.F.

◆ efield_nuclear

real(kind=dp) ec_env_types::energy_correction_type::efield_nuclear = 0.0_dp

Definition at line 82 of file ec_env_types.F.

◆ ex

real(kind=dp) ec_env_types::energy_correction_type::ex = 0.0_dp

Definition at line 82 of file ec_env_types.F.

◆ exc_aux_fit

real(kind=dp) ec_env_types::energy_correction_type::exc_aux_fit = 0.0_dp

Definition at line 82 of file ec_env_types.F.

◆ force

type(qs_force_type), dimension(:), pointer ec_env_types::energy_correction_type::force => Null()

Definition at line 85 of file ec_env_types.F.

◆ sab_orb

type(neighbor_list_set_p_type), dimension(:), pointer ec_env_types::energy_correction_type::sab_orb => Null()

Definition at line 87 of file ec_env_types.F.

◆ sac_ppl

type(neighbor_list_set_p_type), dimension(:), pointer ec_env_types::energy_correction_type::sac_ppl => Null()

Definition at line 87 of file ec_env_types.F.

◆ sap_ppnl

type(neighbor_list_set_p_type), dimension(:), pointer ec_env_types::energy_correction_type::sap_ppnl => Null()

Definition at line 87 of file ec_env_types.F.

◆ task_list

type(task_list_type), pointer ec_env_types::energy_correction_type::task_list => Null()

Definition at line 89 of file ec_env_types.F.

◆ xc_section

type(section_vals_type), pointer ec_env_types::energy_correction_type::xc_section => Null()

Definition at line 91 of file ec_env_types.F.

◆ dispersion_env

type(qs_dispersion_type), pointer ec_env_types::energy_correction_type::dispersion_env => Null()

Definition at line 92 of file ec_env_types.F.

◆ matrix_ks

type(dbcsr_p_type), dimension(:, :), pointer ec_env_types::energy_correction_type::matrix_ks => Null()

Definition at line 96 of file ec_env_types.F.

◆ matrix_h

type(dbcsr_p_type), dimension(:, :), pointer ec_env_types::energy_correction_type::matrix_h => Null()

Definition at line 96 of file ec_env_types.F.

◆ matrix_s

type(dbcsr_p_type), dimension(:, :), pointer ec_env_types::energy_correction_type::matrix_s => Null()

Definition at line 96 of file ec_env_types.F.

◆ matrix_t

type(dbcsr_p_type), dimension(:, :), pointer ec_env_types::energy_correction_type::matrix_t => Null()

Definition at line 96 of file ec_env_types.F.

◆ matrix_p

type(dbcsr_p_type), dimension(:, :), pointer ec_env_types::energy_correction_type::matrix_p => Null()

Definition at line 96 of file ec_env_types.F.

◆ matrix_w

type(dbcsr_p_type), dimension(:, :), pointer ec_env_types::energy_correction_type::matrix_w => Null()

Definition at line 96 of file ec_env_types.F.

◆ mao_coef

type(dbcsr_p_type), dimension(:), pointer ec_env_types::energy_correction_type::mao_coef => Null()

Definition at line 103 of file ec_env_types.F.

◆ p_env

type(qs_p_env_type), pointer ec_env_types::energy_correction_type::p_env => Null()

Definition at line 105 of file ec_env_types.F.

◆ matrix_hz

type(dbcsr_p_type), dimension(:), pointer ec_env_types::energy_correction_type::matrix_hz => Null()

Definition at line 106 of file ec_env_types.F.

◆ matrix_wz

type(dbcsr_p_type), dimension(:), pointer ec_env_types::energy_correction_type::matrix_wz => Null()

Definition at line 106 of file ec_env_types.F.

◆ matrix_z

type(dbcsr_p_type), dimension(:), pointer ec_env_types::energy_correction_type::matrix_z => Null()

Definition at line 106 of file ec_env_types.F.

◆ z_admm

type(dbcsr_p_type), dimension(:), pointer ec_env_types::energy_correction_type::z_admm => Null()

Definition at line 106 of file ec_env_types.F.

◆ rhoout_r

type(pw_r3d_rs_type), dimension(:), pointer ec_env_types::energy_correction_type::rhoout_r => Null()

Definition at line 109 of file ec_env_types.F.

◆ rhoz_r

type(pw_r3d_rs_type), dimension(:), pointer ec_env_types::energy_correction_type::rhoz_r => Null()

Definition at line 109 of file ec_env_types.F.

◆ vh_rspace

type(pw_r3d_rs_type) ec_env_types::energy_correction_type::vh_rspace = pw_r3d_rs_type()

Definition at line 111 of file ec_env_types.F.

◆ vxc_rspace

type(pw_r3d_rs_type), dimension(:), pointer ec_env_types::energy_correction_type::vxc_rspace => Null()

Definition at line 112 of file ec_env_types.F.

◆ vtau_rspace

type(pw_r3d_rs_type), dimension(:), pointer ec_env_types::energy_correction_type::vtau_rspace => Null()

Definition at line 112 of file ec_env_types.F.

◆ vadmm_rspace

type(pw_r3d_rs_type), dimension(:), pointer ec_env_types::energy_correction_type::vadmm_rspace => Null()

Definition at line 112 of file ec_env_types.F.

◆ efield

type(efield_berry_type), pointer ec_env_types::energy_correction_type::efield => NULL()

Definition at line 114 of file ec_env_types.F.

◆ ls_env

type(ls_scf_env_type), pointer ec_env_types::energy_correction_type::ls_env => Null()

Definition at line 116 of file ec_env_types.F.

◆ x_data

type(hfx_type), dimension(:, :), pointer ec_env_types::energy_correction_type::x_data => Null()

Definition at line 118 of file ec_env_types.F.

◆ xc_section_primary

type(section_vals_type), pointer ec_env_types::energy_correction_type::xc_section_primary => Null()

Definition at line 120 of file ec_env_types.F.

◆ xc_section_aux

type(section_vals_type), pointer ec_env_types::energy_correction_type::xc_section_aux => Null()

Definition at line 120 of file ec_env_types.F.

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