Adding tests for BoltzWann (at least for the electrical conductivity)

test-suite/tests/jobconfig

@@ -195,6 +195,12 @@ program = POSTW90_GENINTERPDAT_OK
 inputs_args = ('silicon.win', '')
 output = silicon_geninterp.dat
 
+# Test of the electrical conductivity in BoltzWann
+[testpostw90_boltzwann/]
+program = POSTW90_BOLTZWANN_ELCOND_OK
+inputs_args = ('silicon.win', '')
+output = silicon_elcond.dat
+
 # Test of AHC for bcc iron 
 [testpostw90_fe_ahc/]
 program = POSTW90_WPOUT_OK

test-suite/tests/testpostw90_boltzwann/.gitignore

@@ -0,0 +1,9 @@
+silicon.wpout
+silicon.mmn
+silicon_boltzdos.dat
+silicon_kappa.dat
+silicon_seebeck.dat
+silicon_sigmas.dat
+silicon_tdf.dat
+
+

test-suite/tests/testpostw90_boltzwann/Makefile

@@ -0,0 +1,14 @@
+all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) 
+
+%.chk: %.chk.fmt.bz2
+	$(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<))
+	echo $(SEEDNAME)
+	cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt
+
+%.mmn: %.mmn.bz2
+	$(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<))
+	echo $(SEEDNAME)
+	cat $< | bunzip2 - > $(SEEDNAME).mmn
+
+
+.PHONY: all

test-suite/tests/testpostw90_boltzwann/benchmark.out.default.inp=silicon.win

@@ -0,0 +1,4 @@
+# Written by the BoltzWann module of the Wannier90 code.
+# [Electrical conductivity in SI units, i.e. in 1/Ohm/m]
+# Mu(eV) Temp(K) ElCond_xx ElCond_xy ElCond_yy ElCond_xz ElCond_yz ElCond_zz
+   5.000000000       300.0000000       6504317.803      -207173.9111       6669730.422       200281.9835       209188.4251       6478066.135    

test-suite/tests/testpostw90_boltzwann/silicon.chk.fmt.bz2

@@ -0,0 +1 @@
+../../checkpoints/si_geninterp_wsdistance/silicon.chk.fmt.bz2

test-suite/tests/testpostw90_boltzwann/silicon.mmn.bz2

@@ -0,0 +1 @@
+../../checkpoints/si_geninterp/silicon.mmn.bz2

test-suite/tests/testpostw90_boltzwann/silicon.win

@@ -0,0 +1,124 @@
+num_bands         =   12       
+num_wann          =   8
+use_ws_distance = true
+search_shells=12
+
+boltzwann                    = true
+boltz_calc_also_dos          = true
+boltz_dos_energy_step        = 0.1
+smr_type                     = gauss
+boltz_dos_adpt_smr           = false
+boltz_dos_smr_fixed_en_width = 0.03
+kmesh                        = 20
+boltz_mu_min                 = 5.
+boltz_mu_max                 = 5.
+boltz_mu_step                = 0.01
+boltz_temp_min               = 300.
+boltz_temp_max               = 300.
+boltz_temp_step              = 50
+boltz_relax_time             = 10.
+
+dis_win_max       = 17.0d0
+dis_froz_max      =  6.4d0
+dis_num_iter      =  120
+dis_mix_ratio     = 1.d0
+dis_conv_tol      = 1.0e-13
+
+num_iter          = 300 
+num_print_cycles  = 10
+
+Begin Atoms_Frac
+Si  -0.25   0.75  -0.25
+Si   0.00   0.00   0.00 
+End Atoms_Frac
+
+Begin Projections     
+Si : sp3 
+End Projections       
+
+begin kpoint_path
+L 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000
+G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000
+X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 
+K 0.37500 -0.37500 0.0000 G 0.00000  0.00000 0.0000
+end kpoint_path
+
+
+Begin Unit_Cell_Cart
+-2.6988 0.0000 2.6988
+ 0.0000 2.6988 2.6988
+-2.6988 2.6988 0.0000
+End Unit_Cell_Cart
+
+
+mp_grid      = 4 4 4
+
+
+begin kpoints
+0.0000  0.0000   0.0000   
+0.0000  0.2500   0.0000   
+0.0000  0.5000   0.0000   
+0.0000  0.7500   0.0000   
+0.2500  0.0000   0.0000   
+0.2500  0.2500   0.0000   
+0.2500  0.5000   0.0000   
+0.2500  0.7500   0.0000   
+0.5000  0.0000   0.0000   
+0.5000  0.2500   0.0000   
+0.5000  0.5000   0.0000   
+0.5000  0.7500   0.0000   
+0.7500  0.0000   0.0000   
+0.7500  0.2500   0.0000   
+0.7500  0.5000   0.0000   
+0.7500  0.7500   0.0000   
+0.0000  0.0000   0.2500   
+0.0000  0.2500   0.2500   
+0.0000  0.5000   0.2500   
+0.0000  0.7500   0.2500   
+0.2500  0.0000   0.2500   
+0.2500  0.2500   0.2500   
+0.2500  0.5000   0.2500   
+0.2500  0.7500   0.2500   
+0.5000  0.0000   0.2500   
+0.5000  0.2500   0.2500   
+0.5000  0.5000   0.2500   
+0.5000  0.7500   0.2500   
+0.7500  0.0000   0.2500   
+0.7500  0.2500   0.2500   
+0.7500  0.5000   0.2500   
+0.7500  0.7500   0.2500   
+0.0000  0.0000   0.5000   
+0.0000  0.2500   0.5000   
+0.0000  0.5000   0.5000   
+0.0000  0.7500   0.5000   
+0.2500  0.0000   0.5000   
+0.2500  0.2500   0.5000   
+0.2500  0.5000   0.5000   
+0.2500  0.7500   0.5000   
+0.5000  0.0000   0.5000   
+0.5000  0.2500   0.5000   
+0.5000  0.5000   0.5000   
+0.5000  0.7500   0.5000   
+0.7500  0.0000   0.5000   
+0.7500  0.2500   0.5000   
+0.7500  0.5000   0.5000   
+0.7500  0.7500   0.5000   
+0.0000  0.0000   0.7500   
+0.0000  0.2500   0.7500   
+0.0000  0.5000   0.7500   
+0.0000  0.7500   0.7500   
+0.2500  0.0000   0.7500   
+0.2500  0.2500   0.7500   
+0.2500  0.5000   0.7500   
+0.2500  0.7500   0.7500   
+0.5000  0.0000   0.7500   
+0.5000  0.2500   0.7500   
+0.5000  0.5000   0.7500   
+0.5000  0.7500   0.7500   
+0.7500  0.0000   0.7500   
+0.7500  0.2500   0.7500   
+0.7500  0.5000   0.7500   
+0.7500  0.7500   0.7500   
+End Kpoints
+
+

test-suite/tests/userconfig

@@ -196,6 +196,17 @@ exe = ../../postw90.x
 extract_fn = tools parsers.parse_shc_kslice_dat.parse
 tolerance = ( (1.0e-2, None, 'shc'))
 
+[POSTW90_BOLTZWANN_ELCOND_OK]
+exe = ../../postw90.x
+extract_fn = tools parsers.parse_boltzwann.parse_elcond
+# Abs tolerances are "big" (10) because the absolute values are also big
+tolerance = ( (10., 1.0e-4, 'elcond_xx'),
+              (10., 1.0e-4, 'elcond_xy'),
+              (10., 1.0e-4, 'elcond_yy'),
+              (10., 1.0e-4, 'elcond_xz'),
+              (10., 1.0e-4, 'elcond_yz'),
+              (10., 1.0e-4, 'elcond_zz'))
+
 [user]
 # This is the string (or list of strings) that identifies sets of tests
 # to be run - one could have multiple ones

test-suite/tools/parsers/parse_boltzwann.py

@@ -0,0 +1,49 @@
+"""
+Parser function parse() to parse the <seedname>_geninerp.dat output file of postw90.x.
+"""
+from __future__ import print_function
+
+import inspect
+import re
+from collections import defaultdict
+
+from . import show_output
+
+def parse_elcond(fname):
+    """
+    Open the file, parses it and return the values.
+    """
+    retdict = defaultdict(list)
+
+    if show_output:
+        print( "[{}.{}] Parsing file '{}'".format(
+            __name__, inspect.currentframe().f_code.co_name, fname))
+
+    with open(fname) as f:
+        lines = f.readlines()
+
+    for lno, l in enumerate(lines):
+
+        if l.strip().startswith('#'):
+            # Skip headers
+            continue
+
+        pieces = l.split()
+        if len(pieces) != 8:
+            raise ValueError("Wrong line length ({}, instead of 5 or 8); line content: {}".format(
+                len(pieces)), l)
+        retdict['mu'].append(float(pieces[0]))
+        retdict['temp'].append(float(pieces[1]))
+        retdict['elcond_xx'].append(float(pieces[2]))
+        retdict['elcond_xy'].append(float(pieces[3]))
+        retdict['elcond_yy'].append(float(pieces[4]))
+        retdict['elcond_xz'].append(float(pieces[5]))
+        retdict['elcond_yz'].append(float(pieces[6]))
+        retdict['elcond_zz'].append(float(pieces[7]))
+
+    retdict = dict(retdict)
+    if show_output:
+        for k in sorted(retdict):
+            print("  {}: {}".format(k, retdict[k]))
+        print("-"*72)
+    return retdict