(git:08825b9)
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tblite_types::tblite_type Type Reference

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
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
type(structure_type) mol = structure_type()
type(xtb_calculator) calc = xtb_calculator()
type(container_cache) cache = container_cache()
type(container_cache) dcache = container_cache()
type(container_cache) icache = container_cache()
type(wavefunction_type) wfn = wavefunction_type()
type(potential_type) pot = potential_type()
class(mixer_type), allocatable mixer
type(param_record), allocatable param

Detailed Description

Definition at line 45 of file tblite_types.F.

Field Documentation

◆ use_virial

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

Definition at line 47 of file tblite_types.F.

◆ el_num

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

Definition at line 48 of file tblite_types.F.

◆ accuracy

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

Definition at line 50 of file tblite_types.F.

◆ sigma

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

Definition at line 51 of file tblite_types.F.

◆ e_hal

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

Definition at line 54 of file tblite_types.F.

◆ e_rep

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

Definition at line 55 of file tblite_types.F.

◆ e_disp

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

Definition at line 56 of file tblite_types.F.

◆ e_scd

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

Definition at line 57 of file tblite_types.F.

◆ e_es

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

Definition at line 58 of file tblite_types.F.

◆ e_int

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

Definition at line 59 of file tblite_types.F.

◆ selfenergy

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

Definition at line 60 of file tblite_types.F.

◆ cn

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

Definition at line 61 of file tblite_types.F.

◆ grad

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

Definition at line 63 of file tblite_types.F.

◆ dsedcn

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

Definition at line 65 of file tblite_types.F.

◆ dcndr

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

Definition at line 66 of file tblite_types.F.

◆ dcndl

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

Definition at line 67 of file tblite_types.F.

◆ dipbra

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

Definition at line 69 of file tblite_types.F.

◆ dipket

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

Definition at line 69 of file tblite_types.F.

◆ quadbra

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

Definition at line 71 of file tblite_types.F.

◆ quadket

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

Definition at line 71 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 74 of file tblite_types.F.

◆ mixer_memory

integer tblite_types::tblite_type::mixer_memory = tblite_mixer_iterations_default

Definition at line 75 of file tblite_types.F.

◆ mixer_damping

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

Definition at line 76 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 77 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 78 of file tblite_types.F.

◆ mixer_omega0

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

Definition at line 79 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 80 of file tblite_types.F.

◆ mol

type(structure_type) tblite_types::tblite_type::mol = structure_type()

Definition at line 83 of file tblite_types.F.

◆ calc

type(xtb_calculator) tblite_types::tblite_type::calc = xtb_calculator()

Definition at line 84 of file tblite_types.F.

◆ cache

type(container_cache) tblite_types::tblite_type::cache = container_cache()

Definition at line 87 of file tblite_types.F.

◆ dcache

type(container_cache) tblite_types::tblite_type::dcache = container_cache()

Definition at line 88 of file tblite_types.F.

◆ icache

type(container_cache) tblite_types::tblite_type::icache = container_cache()

Definition at line 89 of file tblite_types.F.

◆ wfn

type(wavefunction_type) tblite_types::tblite_type::wfn = wavefunction_type()

Definition at line 90 of file tblite_types.F.

◆ pot

type(potential_type) tblite_types::tblite_type::pot = potential_type()

Definition at line 91 of file tblite_types.F.

◆ mixer

class(mixer_type), allocatable tblite_types::tblite_type::mixer

Definition at line 92 of file tblite_types.F.

◆ param

type(param_record), allocatable tblite_types::tblite_type::param

Definition at line 93 of file tblite_types.F.

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