Added test to westpp, updated doc.

Makefile

@@ -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 \

doc/quickreference.rst

@@ -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
+     }
+   }

test-suite/Makefile

 # Makefile
 #
-testdirs:= test001 test002 test003 test004
+testdirs:= test001 test002 test003 test004 test005
 
 default: title all
 all:

test-suite/test001/Makefile

@@ -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 "               "

test-suite/test002/Makefile

@@ -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 "               "

test-suite/test003/Makefile

@@ -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 "               "

test-suite/test004/Makefile

@@ -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 "               "

test-suite/test005/Makefile

+# 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 " "

test-suite/test005/prepare_inputs.sh

+#!/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