TABLE OF CONTENTS
INTRODUCTION
&lr_input
prefix | outdir | restart | restart_step | lr_verbosity | disk_io
&lr_control
itermax | pseudo_hermitian | approximation | qi
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_control
...
/
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 must 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.
|
| restart |
LOGICAL |
| Default: |
.false.
|
When set to .true., turbo_eels.x will attempt to restart
from a previous interrupted calculation. (see restart_step
variable).
Beware, if set to .false. turbo_eels.x will OVERWRITE any
previous runs.
|
| restart_step |
INTEGER |
| Default: |
itermax
|
The code writes restart files every restart_step iterations.
Restart files are automatically written at the end of
itermax Lanczos steps.
|
| 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_control
|
|---|
| itermax |
INTEGER |
| Default: |
500
|
Number of Lanczos iterations to be performed.
|
| 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).
|
| approximation |
CHARACTER |
| Default: |
'TDDFT'
|
A string describing a level of theory:
'TDDFT' - Time-Dependent Local Density Approximation or
Time-Dependent Generalized Gradient Approximation
(depending on the XC functional),
'IPA' - Independent Particle Approximation,
'RPA_with_CLFE' - Random Phase Approximation with
Crystal Local Field Effects.
|
| qi |
INTEGER |
| Default: |
1.0
|
The values of the transferred momentum
in Cartesian coordinates (i=1,2,3)
in units of 2pi/a0 (a0 = lattice parameter).
It must be specified as q1, q2, q3.
|
|
|
|