some variables used for the SCF cycle More...

Detailed Description

some variables used for the SCF cycle

Definition at line 203 of file scf.F90.

Public Attributes
integer, public	max_iter
	maximum number of SCF iterations More...

real(real64), public	lmm_r

logical, public	calc_stress

type(criterion_list_t), public	criterion_list

Private Attributes
logical	conv_eigen_error

logical	check_conv

integer	mix_field

logical	lcao_restricted

logical	calc_force

logical	calc_dipole

logical	calc_partial_charges

type(mix_t)	smix

type(mixfield_t), pointer	mixfield

type(eigensolver_t)	eigens

integer	mixdim1

logical	forced_finish
	remember if 'touch stop' was triggered earlier. More...

type(lda_u_mixer_t)	lda_u_mix

type(vtau_mixer_t)	vtau_mix

type(berry_t)	berry

integer	matvec
	number matrix-vector products More...

real(real64)	energy_in

real(real64)	energy_diff

real(real64)	abs_dens_diff

real(real64)	evsum_in

real(real64)	evsum_out

real(real64)	evsum_diff

Member Data Documentation

◆ max_iter

integer, public scf_oct_m::scf_t::max_iter

maximum number of SCF iterations

Definition at line 205 of file scf.F90.

◆ lmm_r

real(real64), public scf_oct_m::scf_t::lmm_r

Definition at line 207 of file scf.F90.

◆ conv_eigen_error

logical scf_oct_m::scf_t::conv_eigen_error

private

Definition at line 210 of file scf.F90.

◆ check_conv

logical scf_oct_m::scf_t::check_conv

private

Definition at line 211 of file scf.F90.

◆ mix_field

integer scf_oct_m::scf_t::mix_field

private

Definition at line 213 of file scf.F90.

◆ lcao_restricted

logical scf_oct_m::scf_t::lcao_restricted

private

Definition at line 214 of file scf.F90.

◆ calc_force

logical scf_oct_m::scf_t::calc_force

private

Definition at line 215 of file scf.F90.

◆ calc_stress

logical, public scf_oct_m::scf_t::calc_stress

Definition at line 216 of file scf.F90.

◆ calc_dipole

logical scf_oct_m::scf_t::calc_dipole

private

Definition at line 217 of file scf.F90.

◆ calc_partial_charges

logical scf_oct_m::scf_t::calc_partial_charges

private

Definition at line 218 of file scf.F90.

◆ smix

type(mix_t) scf_oct_m::scf_t::smix

private

Definition at line 219 of file scf.F90.

◆ mixfield

type(mixfield_t), pointer scf_oct_m::scf_t::mixfield

private

Definition at line 220 of file scf.F90.

◆ eigens

type(eigensolver_t) scf_oct_m::scf_t::eigens

private

Definition at line 221 of file scf.F90.

◆ mixdim1

integer scf_oct_m::scf_t::mixdim1

private

Definition at line 222 of file scf.F90.

◆ forced_finish

logical scf_oct_m::scf_t::forced_finish

private

remember if 'touch stop' was triggered earlier.

Definition at line 223 of file scf.F90.

◆ lda_u_mix

type(lda_u_mixer_t) scf_oct_m::scf_t::lda_u_mix

private

Definition at line 224 of file scf.F90.

◆ vtau_mix

type(vtau_mixer_t) scf_oct_m::scf_t::vtau_mix

private

Definition at line 225 of file scf.F90.

◆ berry

type(berry_t) scf_oct_m::scf_t::berry

private

Definition at line 226 of file scf.F90.

◆ matvec

integer scf_oct_m::scf_t::matvec

private

number matrix-vector products

Definition at line 227 of file scf.F90.

◆ criterion_list

type(criterion_list_t), public scf_oct_m::scf_t::criterion_list

Definition at line 229 of file scf.F90.