Commit 7d984d96 authored by Pietro Delugas's avatar Pietro Delugas

Merge remote-tracking branch 'origin/develop' into merge_develop_to_master_25_6_2018

parents 40093d9c 36d90d23
......@@ -9,7 +9,6 @@
*.swp
*.UPF
*.log
*.pdf
*.dvi
*.toc
*.aux
......
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*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: cppp.x / CP / Quantum Espresso (version: svn)
------------------------------------------------------------------------
=============================================================================
CP Post-Processing code (cppp.x)
=============================================================================
The cppp.x code is an utility that can be used to extract data from the CP
restart and CP trajectory files.
INPUT:
=====
the program read the input parameters from the standard input or from
any other file specified through the usual "-input" command line flag.
The input parameters, in the input file, should be specified in the inputpp
namelist follow:
&INPUTPP
...
cppp_input_parameter
...
/
========================================================================
NAMELIST: &INPUTPP
+--------------------------------------------------------------------
Variable: prefix
Type: CHARACTER
Default: 'cp'
Description: basename prepended to cp.x output filenames: cp.evp, cp.pos ....
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: fileout
Type: CHARACTER
Default: 'out'
Description: basename of the cppp.x output files
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: output
Type: CHARACTER
Default: 'xsf'
Description: a string describing the output format to be performed,
allowed values: 'xsf', 'grd', 'xyz'
xsf xcrysden format
grd GRD gaussian 3D grid format
xyz XMOL format
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: outdir
Type: CHARACTER
Default: './'
Description: directory containing the CP trajectory files (.evp .pos .cel ...)
and restart files ( .save ) to be processed
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lcharge
Type: LOGICAL
Default: .false.
Description: This logical flag control the processing of charge density.
.TRUE. generate output file containing charge density.
The file format is controlled by the "output" parameter
.FALSE. do not generate charge density file
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lforces
Type: LOGICAL
Default: .false.
Description: This logical flag control the processing of forces.
.TRUE. extract forces from trajectory files and write
them to xcrysden file
.FALSE. do not proces forces
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: ldynamics
Type: LOGICAL
Default: .false.
Description: This logical flag control the processing of atoms trajectory.
.TRUE. process CP trajectory files and generate a trajectory
file for xcrysden (.axsf)
.FALSE. do not process trajectory
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lpdb
Type: LOGICAL
Default: .false.
Description: This logical flag control the generation of a pdb file.
.TRUE. generate a pdb file containing positions and cell
of the simulated system
.FALSE. do not generate pdb file
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lrotation
Type: LOGICAL
Default: .false.
Description: This logical flag control the rotation of the cell
.TRUE. rotate the system cell in space in order to have
the a lattice parameter laying on the x axis,
the b lattice parameter laying on the xy plane
.FALSE. do not rotate cell
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variables: ns1, ns2, ns3
Type: INTEGER
Default: 0
Description: Dimensions of the charge density 3D grid.
If ns1, ns2, ns3 are 0 or not specified, the dimensions
of the grid in the CP run are assumed; otherwise chargedensity
is re-sampled on the GRID specified with ns1,ns2,ns3
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variables: np1, np2, np3
Type: INTEGER
Default: 1
Description: Number of replicas of atomic positions along cell parameters.
If ns1, ns2, ns3 are 1 or not specified, cppp.x do not
replicate atomi positions in space.
If ns1 ns2 ns3 are > 1 cppp.x replicate the positions along
a ns1 times, along b ns2 times and along c ns3 times.
the atomic positions used in the simunation.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: nframes
Type: INTEGER
Default: 1
Description: number of MD step to be read to build the trajectory
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: ndr
Type: INTEGER
Default: 51
Description: CP restart file number to post process
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: atomic_number(i), i=1,ntyp
Type: INTEGER
Default: 1
Description: Specify the atomic number of the species in CP trajectory and
restart file.
atomic_number(1) specify the atomic number of the first specie
atomic_number(2) specify the atomic number of the second specie
....
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: charge_density
Type: CHARACTER
Default: 'full'
Description: specify the component of the charge density to plot,
allowed values:
'full' print the full electronic charge
'spin' print the spin polarization (for LSD calculations)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: state
Type: CHARACTER
Default: ' '
Description: specify the Kohn-Sham state to plot, example: 'KS_1'
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lbinary
Type: LOGICAL
Default: .TRUE.
Description: specify the file format of the wave function files
to be read and plotted
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
This file has been created by helpdoc utility on Fri Jun 22 17:10:59 CEST 2018
......@@ -12,8 +12,21 @@ New in development version:
* Spin-polarized X3LYP (experimental)
* EPW: Electronic transport (Boltzmann transport equation)
Iterative Botlzmann transport equation (experimental)
Cumulant treatement (model)
Possible screening
Support for exclude bands
Calculation of velocity beyond the local approximation (experimental)
Problems fixed in development version:
* Stress with hybrid functionals and Gamma point was grossly wrong
(5ed148646)
* EPW: Velocity in the dipole approximation was unstable because of
G-vector ordering.
* Real-space augmentation functions were crashing with -nt N option
* Calculation of ELF wasn't always working due to a bad usage of FFT
......@@ -64,6 +77,9 @@ Problems fixed in development version:
Incompatible changes in development version:
* EPW: Removal of q-point paralelization (not very used and generated large code
duplication) ==> removal of the parallel_k and parallel_q input variables.
* various subroutines computing gradients and similar quantities using FFTs
have been harmonized and collected into Modules/gradutils.f90
......
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*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: dynmat.x / PWscf / Quantum Espresso (version: svn)
------------------------------------------------------------------------
Purpose of dynmat.x:
- reads a dynamical matrix file produced by the phonon code
- adds the non-analytical part (if Z* and epsilon are read from
file), applies the chosen Acoustic Sum Rule (if q=0)
- diagonalise the dynamical matrix
- calculates IR and Raman cross sections (if Z* and Raman
tensors are read from file, respectively)
- writes the results to files, both for inspection and for
plotting
Structure of the input data:
========================================================================
&INPUT
...specs of namelist variables...
/
========================================================================
NAMELIST: &INPUT
+--------------------------------------------------------------------
Variable: fildyn
Type: CHARACTER
Description: input file containing the dynamical matrix
Default: 'matdyn'
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: q(i), i=1,3
Type: REAL
Description: calculate LO modes (add non-analytic terms) along the direction q (Cartesian axis)
Default: q = (0,0,0)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: amass(i), i=1,ntyp
Type: REAL
Description: mass for each atom type
Default: amass is read from file "fildyn"
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: asr
Type: CHARACTER
Default: 'no'
Description:
Indicates the type of Acoustic Sum Rule imposed.
Allowed values:
'no' :
no Acoustic Sum Rules imposed (default)
'simple' :
previous implementation of the asr used
(3 translational asr imposed by correction of
the diagonal elements of the dynamical matrix)
'crystal' :
3 translational asr imposed by optimized
correction of the dyn. matrix (projection)
'one-dim' :
3 translational asr + 1 rotational asr imposed
by optimized correction of the dyn. mat. (the
rotation axis is the direction of periodicity; it
will work only if this axis considered is one of
the Cartesian axis).
'zero-dim' :
3 translational asr + 3 rotational asr imposed
by optimized correction of the dyn. mat.
Note that in certain cases, not all the rotational asr
can be applied (e.g. if there are only 2 atoms in a
molecule or if all the atoms are aligned, etc.). In
these cases the supplementary asr are canceled during
the orthonormalization procedure (see below).
Finally, in all cases except 'no' a simple correction
on the effective charges is performed (same as in the
previous implementation).
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: axis
Type: INTEGER
Description: indicates the rotation axis for a 1D system (1=Ox, 2=Oy, 3=Oz)
Default: 3
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lperm
Type: LOGICAL
Description: if .true. then calculate Gamma-point mode contributions to
dielectric permittivity tensor
Default: .false.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lplasma
Type: LOGICAL
Description: if .true. then calculate Gamma-point mode effective plasma
frequencies, automatically triggers "lperm" = .true.
Default: .false.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: filout
Type: CHARACTER
Description: output file containing phonon frequencies and normalized
phonon displacements (i.e. eigenvectors divided by the
square root of the mass and then normalized; they are
not orthogonal)
Default: 'dynmat.out'
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: fileig
Type: CHARACTER
Description: output file containing phonon frequencies and eigenvectors
of the dynamical matrix (they are orthogonal)
Default: ' '
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: filmol
Type: CHARACTER
Description: as above, in a format suitable for molden
Default: 'dynmat.mold'
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: filxsf
Type: CHARACTER
Description: as above, in axsf format suitable for xcrysden
Default: 'dynmat.axsf'
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: loto_2d
Type: LOGICAL
Description: set to .true. to activate two-dimensional treatment of LO-TO splitting.
Default: '.false.'
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
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*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: bands.x / PWscf / Quantum Espresso (version: svn)
------------------------------------------------------------------------
Purpose of bands.x:
Re-order bands, computes band-related properties. Currently,
re-ordering can be done with two different algorithms:
(a) by maximising the overlap with bands at previous k-point
(b) by computing symmetry properties of each wavefunction
Bands-related properties that can be computed are currently
(a) The expectation value of the spin operator on each spinor
wave-function (noncolinear case only)
(b) The expectation value of p
The input data can be read from standard input or from file using
command-line options "bands.x -i file-name" (same syntax as for pw.x)
Output files:
- file "filband" containing the band structure, in a format
suitable for plotting code "plotband.x"
- file "filband".rap (if "lsym" is .t.) with symmetry information,
to be read by plotting code "plotband.x"
- if ("lsigma"(i)): file "filband".i, i=1,2,3, with expectation values
of the spin operator in the noncolinear case
- file "filband".gnu with bands in eV, directly plottable using gnuplot
- file "filp" with matrix elements of p
Structure of the input data:
============================
&BANDS
...
/
========================================================================
NAMELIST: &BANDS
+--------------------------------------------------------------------
Variable: prefix
Type: CHARACTER
Default: 'pwscf'
Description: prefix of files saved by program pw.x
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: outdir
Type: CHARACTER
Description: directory containing the input data, i.e. the same as in pw.x
Default: value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: filband
Type: CHARACTER
Default: 'bands.out'
Description: file name for band output (to be read by "plotband.x")
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: spin_component
Type: INTEGER
Description: In the lsda case select:
1 = spin-up
2 = spin-down
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lsigma(i), i=1,3
Type: LOGICAL
Description: If true computes expectation values of the spin operator
on the spinor wave-functions (only in the noncollinear case),
writes them to a file "filband".i, i=1,2,3
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lp
Type: LOGICAL
Default: .false.
Description: If .true. matrix elements of the momentum operator p between
conduction and valence bands are computed and written to file
specified in "filp"
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: filp
Type: CHARACTER
Default: 'p_avg.dat'
Description: If "lp" is set to .true., file name for matrix elements of p
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lsym
Type: LOGICAL
Default: .true.
Description: If .true. the bands are classified according to the
irreducible representations of the small group of k.
A file "filband".rap with the same format of "filband"
is written, for usage by "plotband.x"
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: no_overlap
Type: LOGICAL
Default: .true.
Description: If .false., and if "lsym" is .false., writes the eigenvalues
in the order that maximises overlap with the neighbor k-points
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: plot_2d
Type: LOGICAL
Default: .false.
Description: If .true. writes the eigenvalues in the output file
in a 2D format readable by gnuplot. Band ordering is not
changed. Each band is written in a different file called
filband.# with the format:
xk, yk, energy
xk, yk, energy
.. .. ..
energies are written in eV and xk in units 2\pi/a.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variables: firstk, lastk
Type: INTEGER
Description: if @ref lsym=.true. makes the symmetry analysis only for k
points between firstk to lastk
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
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......@@ -357,6 +357,7 @@ data_structure.o : ../../Modules/mp_pools.o
data_structure.o : ../../Modules/recvec.o
data_structure.o : ../../UtilXlib/mp.o
data_structure.o : pwcom.o
data_structure.o : realus.o
deriv_drhoc.o : ../../Modules/constants.o
deriv_drhoc.o : ../../Modules/kind.o
divide_class.o : ../../Modules/constants.o
......
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# -*- python -*-
# ex: set syntax=python:
from slave import Steps
Environ={
'LD_LIBRARY_PATH' : '/mnt/buildbot/local/gcc640/lib64:/mnt/buildbot/local/gcc640/lib32/:/usr/local/lib64:/usr/local/lib',
'PATH' : '/mnt/buildbot/local/gcc640/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games',
'LANG' : 'en_GB.UTF-8'
}
Step = Steps(Environ)
f=BuildFactory(Step.clean+Step.checkout_qe+Step.configure_qe+Step.dep_qe+Step.make_pw+Step.make_ph+\
Step.make_epw0+Step.make_epw+Step.test_clean+Step.test0+Step.test_serial_PW+\
Step.test_serial_CP+Step.test_serial_PH+Step.test_serial_EPW)
f_SGW=BuildFactory(Step.clean+Step.checkout_qe+Step.configure_qe2+Step.dep_qe+Step.checkout_sgw+\
Step.make_pw2+Step.make_lr+Step.make_sgw)
f_WAN=BuildFactory(Step.checkout_wannier+Step.cpconfig+Step.clean_wannier+Step.make_wannier+\
Step.make_wannier2+Step.test_wannier_serial+Step.test_wannier_para)