[test] Add spin-orbit + spin-polarized Wien2k converter test (CaOs2)

test/python/wien2k/CMakeLists.txt

@@ -11,3 +11,15 @@ add_test(NAME Py_wien2k_convert
          WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
 set_property(TEST Py_wien2k_convert APPEND PROPERTY ENVIRONMENT
              PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD})
+
+# Spin-orbit + spin-polarized converter test (CaOs2: cubic, two equivalent
+# correlated atoms, 8 time-reversal symmetry operations).
+file(COPY CaOs2.ctqmcout CaOs2.symqmc CaOs2.struct CaOs2.outputs
+          CaOs2.oubwinup CaOs2.oubwindn wien2k_soc_convert.ref.h5
+     DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+
+add_test(NAME Py_wien2k_soc_convert
+         COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_soc_convert.py
+         WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+set_property(TEST Py_wien2k_soc_convert APPEND PROPERTY ENVIRONMENT
+             PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD})

test/python/wien2k/CaOs2.oubwindn

@@ -0,0 +1,5 @@
+     1
+     1
+     1
+    60    76
+   1.0000000000000000     

test/python/wien2k/CaOs2.oubwinup

@@ -0,0 +1,5 @@
+     1
+     1
+     1
+    60    76
+   1.0000000000000000     

test/python/wien2k/CaOs2.struct

@@ -0,0 +1,82 @@
+CaOs2 fluorite test                      s-o calc. M||  0.00  0.00  1.00       
+F                            2                                                 
+             RELA                                                              
+ 12.000000 12.000000 12.000000 90.000000 90.000000 90.000000                   
+ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
+          MULT= 1          ISPLIT=-2
+Ca         NPT=  781  R0=.000010000 RMT=   2.30000   Z:  20.00000              
+LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
+                     0.0000000 1.0000000 0.0000000
+                     0.0000000 0.0000000 1.0000000
+ATOM  -2: X=0.25000000 Y=0.25000000 Z=0.25000000
+          MULT= 2          ISPLIT=-2
+      -2: X=0.75000000 Y=0.75000000 Z=0.75000000
+Os         NPT=  781  R0=.000005000 RMT=   2.00000   Z:  76.00000              
+LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
+                     0.0000000 1.0000000 0.0000000
+                     0.0000000 0.0000000 1.0000000
+  16      NUMBER OF SYMMETRY OPERATIONS
+-1 0 0 0.00000000
+ 0-1 0 0.00000000
+ 0 0-1 0.00000000
+       1   A   3 so. oper.  type  orig. index
+ 0 1 0 0.00000000
+-1 0 0 0.00000000
+ 0 0-1 0.00000000
+       2   A   5
+ 0-1 0 0.00000000
+ 1 0 0 0.00000000
+ 0 0-1 0.00000000
+       3   A  14
+ 1 0 0 0.00000000
+ 0 1 0 0.00000000
+ 0 0-1 0.00000000
+       4   A  17
+-1 0 0 0.00000000
+ 0-1 0 0.00000000
+ 0 0 1 0.00000000
+       5   A  32
+ 0 1 0 0.00000000
+-1 0 0 0.00000000
+ 0 0 1 0.00000000
+       6   A  35
+ 0-1 0 0.00000000
+ 1 0 0 0.00000000
+ 0 0 1 0.00000000
+       7   A  44
+ 1 0 0 0.00000000
+ 0 1 0 0.00000000
+ 0 0 1 0.00000000
+       8   A  46
+ 1 0 0 0.00000000
+ 0-1 0 0.00000000
+ 0 0-1 0.00000000
+       9   B   1
+ 0 1 0 0.00000000
+ 1 0 0 0.00000000
+ 0 0-1 0.00000000
+      10   B   7
+ 0-1 0 0.00000000
+-1 0 0 0.00000000
+ 0 0-1 0.00000000
+      11   B  13
+-1 0 0 0.00000000
+ 0 1 0 0.00000000
+ 0 0-1 0.00000000
+      12   B  18
+ 1 0 0 0.00000000
+ 0-1 0 0.00000000
+ 0 0 1 0.00000000
+      13   B  31
+ 0 1 0 0.00000000
+ 1 0 0 0.00000000
+ 0 0 1 0.00000000
+      14   B  36
+ 0-1 0 0.00000000
+-1 0 0 0.00000000
+ 0 0 1 0.00000000
+      15   B  42
+-1 0 0 0.00000000
+ 0 1 0 0.00000000
+ 0 0 1 0.00000000
+      16   B  48

test/python/wien2k/wien2k_soc_convert.py

@@ -0,0 +1,39 @@
+################################################################################
+#
+# TRIQS: a Toolbox for Research in Interacting Quantum Systems
+#
+# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
+#
+# TRIQS is free software: you can redistribute it and/or modify it under the
+# terms of the GNU General Public License as published by the Free Software
+# Foundation, either version 3 of the License, or (at your option) any later
+# version.
+#
+# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
+# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
+# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
+# details.
+#
+# You should have received a copy of the GNU General Public License along with
+# TRIQS. If not, see <http://www.gnu.org/licenses/>.
+#
+################################################################################
+
+# Spin-orbit + spin-polarized Wien2k converter test.
+#
+# CaOs2 is a cubic fluorite-type cell with two symmetry-equivalent correlated Os
+# atoms; its magnetic point group has 16 operations, 8 of them time-reversal.
+# This exercises the SOC path of dmftproj and the converter (combined-spin 'ud'
+# block, time-reversal symmetry operations) that the non-SOC SrVO3 test does not.
+
+from h5 import *
+from triqs.utility.h5diff import h5diff
+import triqs.utility.mpi as mpi
+from triqs_dftkit.wien2k import Converter
+
+Converter = Converter(filename='CaOs2')
+Converter.hdf_file = 'wien2k_soc_convert.out.h5'
+Converter.convert_dft_input()
+
+if mpi.is_master_node():
+    h5diff('wien2k_soc_convert.out.h5', 'wien2k_soc_convert.ref.h5')