Commit 95fe6f17 authored by Marco Govoni's avatar Marco Govoni
Browse files

Added test to westpp, updated doc.

parent cace7e37
......@@ -2,7 +2,7 @@
default: all
all: \
wstat: \
libraries_do \
modules_do \
tools_do \
......@@ -12,10 +12,21 @@ para_kernel_do \
hamiltonian_kernel_do \
dfpt_kernel_do \
io_kernel_do \
wstat_do \
wfreq_do \
westpp_do
wstat_do
wfreq: \
wstat \
wfreq_do
westpp: \
wstat \
wfreq \
westpp_do
all: \
wstat \
wfreq \
westpp
libraries_do:
if test -d Libraries ; then \
......
......@@ -5,6 +5,12 @@ Quick Reference
These are quick references for **WEST** input file examples.
.. note::
Indentation is optional.
.. seealso::
All input keywords are referenced and explained in the :ref:`manual`.
wstat.x
~~~~~~~
......@@ -24,12 +30,6 @@ This is a typical input for ``wstat.x``.
}
}
.. note::
Indentation is not important.
.. seealso::
All input keywords are referenced and explained in the Manual.
wfreq.x
~~~~~~~
......@@ -56,8 +56,27 @@ This is a typical input for ``wfreq.x``.
}
}
.. note::
Indentation is not important.
westpp.x
~~~~~~~~
.. seealso::
All input keywords are referenced and explained in the Manual.
This is a typical input for ``westpp.x``.
.. code-block:: bash
{
"input_west": {
"qe_prefix": "silane",
"west_prefix": "silane",
"outdir": "./"
},
"wstat_control": {
"wstat_calculation": "S",
"n_pdep_eigen": 50
},
"westpp_control": {
"westpp_calculation" : "E",
"westpp_range" : [ 1, 2 ],
"westpp_format" : "C",
"westpp_sign" : true
}
}
# Makefile
#
testdirs:= test001 test002 test003 test004
testdirs:= test001 test002 test003 test004 test005
default: title all
all:
......
......@@ -22,7 +22,7 @@ wfreq:
tail -5 wfreq.out
clean:
- /bin/rm -rf *out *in *upf *save >& /dev/null
- /bin/rm -rf *out *in *upf *tab *restart *save >& /dev/null
title:
@echo " "
......
......@@ -25,7 +25,7 @@ wfreq:
tail -5 wfreq.out
clean:
- /bin/rm -rf *out *in *upf *save >& /dev/null
- /bin/rm -rf *out *in *upf *tab *restart *save >& /dev/null
title:
@echo " "
......
......@@ -22,7 +22,7 @@ wfreq:
tail -5 wfreq.out
clean:
- /bin/rm -rf *out *in *upf *save >& /dev/null
- /bin/rm -rf *out *in *upf *tab *restart *save >& /dev/null
title:
@echo " "
......
......@@ -22,7 +22,7 @@ wfreq:
tail -5 wfreq.out
clean:
- /bin/rm -rf *out *in *upf *save >& /dev/null
- /bin/rm -rf *out *in *upf *tab *restart *save >& /dev/null
title:
@echo " "
......
# Makefile
include ../maketest.inc
default: title description all
all: prepare_inputs run
prepare_inputs:
bash prepare_inputs.sh
run: pw wstat wfreq westpp
pw:
${PARA_PREFIX} ${BINDIR}/pw.x -i pw.in > pw.out
tail -5 pw.out
wstat:
${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -i wstat.in > wstat.out
tail -5 wstat.out
wfreq:
${PARA_PREFIX} ${BINDIR}/wfreq.x -nimage ${NIMAGE} -i wfreq.in > wfreq.out
tail -5 wfreq.out
westpp:
${PARA_PREFIX} ${BINDIR}/westpp.x -nimage ${NIMAGE} -i westpp.in > westpp.out
tail -5 westpp.out
clean:
- /bin/rm -rf *out *in *upf *tab *restart *save >& /dev/null
title:
@echo " "
@echo "###############"
@echo "### test005 ###"
@echo "###############"
@echo " "
description:
@echo " "
@echo "SiH4 molecule gamma_only + westpp"
@echo " "
#!/bin/bash
${WGET} http://www.quantum-simulation.org/potentials/sg15_oncv/upf/H_ONCV_PBE-1.0.upf
${WGET} http://www.quantum-simulation.org/potentials/sg15_oncv/upf/Si_ONCV_PBE-1.1.upf
cat > pw.in << EOF
&control
calculation = 'scf'
restart_mode = 'from_scratch'
pseudo_dir = './'
outdir = './'
prefix = 'test'
wf_collect = .TRUE.
/
&system
ibrav = 1
celldm(1) = 20
nat = 5
ntyp = 2
ecutwfc = 25.0
nbnd = 10
assume_isolated ='mp'
/
&electrons
diago_full_acc = .TRUE.
/
ATOMIC_SPECIES
Si 28.0855 Si_ONCV_PBE-1.1.upf
H 1.00794 H_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS bohr
Si 10.000000 10.000000 10.000000
H 11.614581 11.614581 11.614581
H 8.385418 8.385418 11.614581
H 8.385418 11.614581 8.385418
H 11.614581 8.385418 8.385418
K_POINTS {gamma}
EOF
cat > wstat.in << EOF
{
"input_west": {
"qe_prefix": "test",
"west_prefix": "test",
"outdir": "./"
},
"wstat_control": {
"wstat_calculation": "S",
"n_pdep_eigen": 50
}
}
EOF
cat > wfreq.in << EOF
{
"input_west": {
"qe_prefix": "test",
"west_prefix": "test",
"outdir": "./"
},
"wstat_control": {
"wstat_calculation": "S",
"n_pdep_eigen": 50
},
"wfreq_control": {
"wfreq_calculation": "XWGQ",
"n_pdep_eigen_to_use": 50,
"qp_bandrange": [1,5],
"n_refreq": 300,
"ecut_refreq": 2.0
}
}
EOF
cat > westpp.in << EOF
{
"input_west": {
"qe_prefix": "test",
"west_prefix": "test",
"outdir": "./"
},
"wstat_control": {
"wstat_calculation": "S",
"n_pdep_eigen": 50
},
"westpp_control" : {
"westpp_calculation" : "E",
"westpp_range" : [ 1, 2 ],
"westpp_format" : "C",
"westpp_sign" : true
}
}
EOF
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment