Data Fields
logical	use_virial = .FALSE.

integer, dimension(:), allocatable	el_num

real(kind=dp)	accuracy = 1.0_dp

real(kind=dp), dimension(3, 3)	sigma = -1.0_dp

real(kind=dp), dimension(:), allocatable	e_hal

real(kind=dp), dimension(:), allocatable	e_rep

real(kind=dp), dimension(:), allocatable	e_disp

real(kind=dp), dimension(:), allocatable	e_scd

real(kind=dp), dimension(:), allocatable	e_es

real(kind=dp), dimension(:), allocatable	e_int

real(kind=dp), dimension(:), allocatable	selfenergy

real(kind=dp), dimension(:), allocatable	cn

real(kind=dp), dimension(:, :), allocatable	grad

real(kind=dp), dimension(:), allocatable	dsedcn

real(kind=dp), dimension(:, :, :), allocatable	dcndr

real(kind=dp), dimension(:, :, :), allocatable	dcndl

type(dbcsr_p_type), dimension(:), pointer	dipbra => Null()

type(dbcsr_p_type), dimension(:), pointer	dipket => Null()

type(dbcsr_p_type), dimension(:), pointer	quadbra => Null()

type(dbcsr_p_type), dimension(:), pointer	quadket => Null()

type(dbcsr_p_type), dimension(:, :), pointer	rho_ao_kp_ref => Null()

integer	mixer_memory = tblite_mixer_iterations_default

integer	mixer_solver = tblite_solver_gvd

real(kind=dp)	mixer_damping = tblite_mixer_damping_default

real(kind=dp)	mixer_max_weight = tblite_mixer_max_weight_default

real(kind=dp)	mixer_min_weight = tblite_mixer_min_weight_default

real(kind=dp)	mixer_omega0 = tblite_mixer_omega0_default

real(kind=dp)	mixer_weight_factor = tblite_mixer_weight_factor_default

Detailed Description

Definition at line 46 of file tblite_types.F.

Field Documentation

◆ use_virial

logical tblite_types::tblite_type::use_virial = .FALSE.

Definition at line 48 of file tblite_types.F.

◆ el_num

integer, dimension(:), allocatable tblite_types::tblite_type::el_num

Definition at line 49 of file tblite_types.F.

◆ accuracy

real(kind=dp) tblite_types::tblite_type::accuracy = 1.0_dp

Definition at line 51 of file tblite_types.F.

◆ sigma

real(kind=dp), dimension(3, 3) tblite_types::tblite_type::sigma = -1.0_dp

Definition at line 52 of file tblite_types.F.

◆ e_hal

real(kind=dp), dimension(:), allocatable tblite_types::tblite_type::e_hal

Definition at line 53 of file tblite_types.F.

◆ e_rep

real(kind=dp), dimension(:), allocatable tblite_types::tblite_type::e_rep

Definition at line 54 of file tblite_types.F.

◆ e_disp

real(kind=dp), dimension(:), allocatable tblite_types::tblite_type::e_disp

Definition at line 55 of file tblite_types.F.

◆ e_scd

real(kind=dp), dimension(:), allocatable tblite_types::tblite_type::e_scd

Definition at line 56 of file tblite_types.F.

◆ e_es

real(kind=dp), dimension(:), allocatable tblite_types::tblite_type::e_es

Definition at line 57 of file tblite_types.F.

◆ e_int

real(kind=dp), dimension(:), allocatable tblite_types::tblite_type::e_int

Definition at line 58 of file tblite_types.F.

◆ selfenergy

real(kind=dp), dimension(:), allocatable tblite_types::tblite_type::selfenergy

Definition at line 59 of file tblite_types.F.

◆ cn

real(kind=dp), dimension(:), allocatable tblite_types::tblite_type::cn

Definition at line 60 of file tblite_types.F.

◆ grad

real(kind=dp), dimension(:, :), allocatable tblite_types::tblite_type::grad

Definition at line 62 of file tblite_types.F.

◆ dsedcn

real(kind=dp), dimension(:), allocatable tblite_types::tblite_type::dsedcn

Definition at line 64 of file tblite_types.F.

◆ dcndr

real(kind=dp), dimension(:, :, :), allocatable tblite_types::tblite_type::dcndr

Definition at line 65 of file tblite_types.F.

◆ dcndl

real(kind=dp), dimension(:, :, :), allocatable tblite_types::tblite_type::dcndl

Definition at line 66 of file tblite_types.F.

◆ dipbra

type(dbcsr_p_type), dimension(:), pointer tblite_types::tblite_type::dipbra => Null()

Definition at line 68 of file tblite_types.F.

◆ dipket

type(dbcsr_p_type), dimension(:), pointer tblite_types::tblite_type::dipket => Null()

Definition at line 68 of file tblite_types.F.

◆ quadbra

type(dbcsr_p_type), dimension(:), pointer tblite_types::tblite_type::quadbra => Null()

Definition at line 70 of file tblite_types.F.

◆ quadket

type(dbcsr_p_type), dimension(:), pointer tblite_types::tblite_type::quadket => Null()

Definition at line 70 of file tblite_types.F.

◆ rho_ao_kp_ref

type(dbcsr_p_type), dimension(:, :), pointer tblite_types::tblite_type::rho_ao_kp_ref => Null()

Definition at line 72 of file tblite_types.F.

◆ mixer_memory

integer tblite_types::tblite_type::mixer_memory = tblite_mixer_iterations_default

Definition at line 73 of file tblite_types.F.

◆ mixer_solver

integer tblite_types::tblite_type::mixer_solver = tblite_solver_gvd

Definition at line 74 of file tblite_types.F.

◆ mixer_damping

real(kind=dp) tblite_types::tblite_type::mixer_damping = tblite_mixer_damping_default

Definition at line 75 of file tblite_types.F.

◆ mixer_max_weight

real(kind=dp) tblite_types::tblite_type::mixer_max_weight = tblite_mixer_max_weight_default

Definition at line 76 of file tblite_types.F.

◆ mixer_min_weight

real(kind=dp) tblite_types::tblite_type::mixer_min_weight = tblite_mixer_min_weight_default

Definition at line 77 of file tblite_types.F.

◆ mixer_omega0

real(kind=dp) tblite_types::tblite_type::mixer_omega0 = tblite_mixer_omega0_default

Definition at line 78 of file tblite_types.F.

◆ mixer_weight_factor

real(kind=dp) tblite_types::tblite_type::mixer_weight_factor = tblite_mixer_weight_factor_default

Definition at line 79 of file tblite_types.F.

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

tblite_types.F

Data Fields