Input File Description

Program: turbo_davidson.x / turboTDDFPT / Quantum Espresso (version: 6.2)

TABLE OF CONTENTS

INTRODUCTION

&lr_input

prefix | outdir | wfcdir | max_seconds | restart | lr_verbosity | disk_io

&lr_dav

num_eign | num_init | if_random_init | num_basis_max | residue_conv_thr | precondition | single_pole | if_dft_spectrum | reference | broadening | start | finish | step | p_nbnd_occ | p_nbnd_virt | poor_of_ram | poor_of_ram2 | max_iter | no_hxc | ecutfock | pseudo_hermitian | ltammd | lplot_drho | d0psi_rs | lshift_d0psi

INTRODUCTION

    Input data format: { } = optional, [ ] = it depends.

All quantities whose dimensions are not explicitly specified are in
RYDBERG ATOMIC UNITS

BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE

Comment lines in namelists can be introduced by a "!", exactly as in
fortran code. Comments lines in ``cards'' can be introduced by
either a "!" or a "#" character in the first position of a line.

Structure of the input data:
===============================================================================

&lr_input
  ...
/

&lr_dav
  ...
/
   

Namelist: &lr_input

This namelist is always needed !

prefix CHARACTER
Default: 'pwscf'
Sets the prefix for generated and read files. The files
generated by the ground state pw.x run should have this
same prefix.
         
outdir CHARACTER
Default: './'
The directory that contains the run critical files, which
include the files generated by ground state pw.x run.
         
wfcdir CHARACTER
Default: './'
The directory that contains the run critical files, which
include the files generated by ground state pw.x run.
         
max_seconds REAL
Default: 1.D+7, or 150 days, i.e. no time limit
jobs stops after "max_seconds" CPU time. Use this option
in conjunction with option "restart" if you need to
split a job too long to complete into shorter jobs that
fit into your batch queues.
         
restart LOGICAL
Default: .false.
When set to .true., turbo_davidson.x will attempt to restart
from a previous interrupted calculation if "max_seconds"
was specified.
Beware, if set to .false. turbo_davidson.x will OVERWRITE any
previous runs.
         
lr_verbosity INTEGER
Default: 1
This integer variable controls the amount of information
written to standard output.
         
disk_io CHARACTER
Default: 'default'
    Fine control of disk usage. Currently only 'reduced' is
supported where no restart files are written, apart from
the 'default' mode.
         

Namelist: &lr_dav

num_eign INTEGER
Default: 1
Number of eigenstates to be calculated.
         
num_init INTEGER
Default: 2
Number of trial vectors. Usually it is twice as large as
the number of eigenstates to be calculated (see "num_eign").
         
if_random_init LOGICAL
Default: .false.
When set to .true. trial vectors are chosen randomly, otherwise
they are guessed from the ground-state calculation.
If p_nbnd_occ * p_nbnd_virt < num_init, this term is forced to
be .true. The usage of random trial vectors should cause only
a slower convergence, and do not affect the final results.
         
num_basis_max INTEGER
Default: 20
Maximum number of basis vectors allowed in the subspace.
When this number is reached, a discharging routine is called.
The memory requirement of the Davidson algorithm is mainly
determined by this variable (an estimation of the memory
is reported at the beginning of the run).
         
residue_conv_thr REAL
Default: 1.0E-4
Threshold for the convergence. When the square of the
residue is smaller than this value, the convergence
is achieved.
         
precondition LOGICAL
Default: .true.
If set to .true. a precondition is used. At this moment,
one sees no reason why not to use the precondition.
         
single_pole LOGICAL
Default: .false.
A slightly better way to set the initial trial vectors,
but the improvement is really small. Currently this flag
can be used only with LDA/PBE + NC PPs. So do not use
it unless it is really necessary.
         
if_dft_spectrum LOGICAL
Default: .false.
When set to .true. the independent particle approximation
is used, i.e. the Hartree and exchange-correlation response
contributions are neglected.
         
reference REAL
Default: 0.0d0
Reference energy in units of Ry. This variable is used
to constrain the Davidson algorithm to converge the eigenstates
having the energy closest to the reference energy. In this way
one can calculate less eigenstates at once, and to perform multiple
calculations with different reference energies (the post-processing
code tddfpt_calculate_spectrum.x can be used for this purpose).
         
broadening REAL
Default: 0.005d0
Lorentzian broadening (Ry) to broaden the absorption spectrum.
         
start REAL
Default: 0.0d0
The lower limit of the energy (Ry) scale for the spectrum calculation.
         
finish REAL
Default: 1.0d0
The upper limit of the energy (Ry) scale for the spectrum calculation.
         
step REAL
Default: 0.001d0
Energy step (Ry) for the spectrum calculation.
         
p_nbnd_occ INTEGER
Default: 10
Number of occupied states selected from the total number
of occupied states computed by PWscf. This variable is
useful if there are too many occupied states but your
are interested in only some of them.
In priciple this variable and "p_nbnd_virt" affect only
the interpretation of the eigenstates, but do not effect
their energy and the final absorption spectrum.
Make sure that min(p_nbnd_occ,nbnd_occ)*min(p_nbnd_virt,nbnd_virt)
is lager than the number of initial vectors ("num_init"),
so you will not end up using random trial vectors which would
slow down the convergence.
         
p_nbnd_virt INTEGER
Default: 10
Number of empty states selected from the total number
of empty states computed by PWscf. This variable is
useful if there are too many empty states but your
are interested in only some of them.
In priciple this variable and "p_nbnd_occ" affect only
the interpretation of the eigenstates, but do not effect
their energy and the final absorption spectrum.
Make sure that min(p_nbnd_occ,nbnd_occ)*min(p_nbnd_virt,nbnd_virt)
is lager than the number of initial vectors ("num_init"),
so you will not end up using random trial vectors which would
slow down the convergence.
         
poor_of_ram LOGICAL
Default: .false.
Use this variable if you do not have enough RAM (only USPP),
i.e. set it to .true. When this variable is set to .false.,
you double the memory used for the USPP calculation, but you
increase a speed of the calculation by getting rid of
applying many times of s_psi and cal_bec in the
calculation, which takes a lot of time (sometimes more than
a half of the whole calculation) when the size of the
subspace is more than 100.
         
poor_of_ram2 LOGICAL
Default: .false.
Use this variable if you do not have enough RAM (NCPP and USPP),
i.e. set it to .true. When this variable is set to .false.,
you double the memory used for the calculation, but you
increase a speed of the calculation by storing D_ and C_
basis: the calculation will be speeded up a lot when
one is calculating many transitions at the same time.
         
max_iter INTEGER
Default: 100
Maximum number of Davidson iterations allowed. When the
number of iterations arrives this number, the calculation
will stop even if the convergence has not been achieved.
         
no_hxc LOGICAL
Default: .false.
When set to .true. the change in the internal field
(Hartree and exchange-correlation) is ignored in the
calculation, resulting in the independent electron
approximation.
         
ecutfock REAL
Default: ecutrho
Kinetic energy cutoff (Ry) for the exact exchange operator in
EXX type calculations. By default this is the same as ecutrho
but in some EXX calculations significant speed-up can be found
by reducing ecutfock, at the expense of some loss in accuracy.
Currently only implemented for the optimized gamma point only
calculations.
         
pseudo_hermitian LOGICAL
Default: .true.
When set to .true. the pseudo-Hermitian Lanczos
algorithm is used. When set to .false. the
non-Hermitian Lanczos biorthogonalization algorithm
is used (which is two times slower).
         
ltammd LOGICAL
Default: .false.
When set to .true. the Tamm-Dancoff approximation is used
in constructing the Liouvillian.
         
lplot_drho LOGICAL
Default: .false.
When set to .true. the turbo_davidson.x code will write
files for each eigenstate "drho-of-eign-$i" which are
needed to plot the response charge-density at each resonance.
This implies a calculation using the pp.x post-processing
program with the corresponding input file which must be
prepared. See example "H2O-PLOTRHO".
         
d0psi_rs LOGICAL
Default: .false.
When set to .true. the dipole is computed in the
real space. When set to .false. the dipole is
computed in the reciprocal space by computing [H,r].
Note, currently the commutator does not contain
a contribution for hybrids [V_EXX,r]. See also
the variable lshift_d0psi.
Important: Treatment of the dipole in the real space
is allowed only if the system is finite.
         
lshift_d0psi LOGICAL
Default: .true.
This variable is used only when d0psi_rs=.true.
a) If a molecule is placed in the corner of the
supercell, there is a discontinuity problem for the
position operator r, which is not periodic. By setting
lshift_d0psi=.true. the discontinuity problem is
solved by shifting the position operator r such that
it is continuous and well defined.
b) If a molecule is placed in the center of the supercell,
there is no discontinuity problem for the position operator r,
and thus you can set lshift_d0psi=.false. But if you still
set it to .true., this will not harm, because the position
operator will basically remain as it is, since it is always
centered wrt the center of the molecule.
         
This file has been created by helpdoc utility on Mon Oct 23 19:37:28 CEST 2017.