Data Fields
logical	use_virial = .FALSE.

integer, dimension(:), allocatable	el_num

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	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()

Detailed Description

Definition at line 37 of file tblite_types.F.

Field Documentation

◆ use_virial

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

Definition at line 39 of file tblite_types.F.

◆ el_num

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

Definition at line 40 of file tblite_types.F.

◆ sigma

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

Definition at line 42 of file tblite_types.F.

◆ e_hal

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

Definition at line 43 of file tblite_types.F.

◆ e_rep

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

Definition at line 44 of file tblite_types.F.

◆ e_disp

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

Definition at line 45 of file tblite_types.F.

◆ e_scd

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

Definition at line 46 of file tblite_types.F.

◆ e_es

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

Definition at line 47 of file tblite_types.F.

◆ selfenergy

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

Definition at line 48 of file tblite_types.F.

◆ cn

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

Definition at line 49 of file tblite_types.F.

◆ grad

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

Definition at line 51 of file tblite_types.F.

◆ dsedcn

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

Definition at line 53 of file tblite_types.F.

◆ dcndr

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

Definition at line 54 of file tblite_types.F.

◆ dcndl

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

Definition at line 55 of file tblite_types.F.

◆ dipbra

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

Definition at line 57 of file tblite_types.F.

◆ dipket

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