diff --git a/python/triqs_dft_tools/converters/elk.py b/python/triqs_dft_tools/converters/elk.py index 39b67e0a..b44ed152 100644 --- a/python/triqs_dft_tools/converters/elk.py +++ b/python/triqs_dft_tools/converters/elk.py @@ -167,9 +167,9 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk): #change dim for each shell for ish in range(n_shells): - shells[ish]['dim'] = 2*shells[ish]['dim'] + shells[ish]['dim'] *= 2 for ish in range(n_corr_shells): - corr_shells[ish]['dim'] = 2*corr_shells[ish]['dim'] + corr_shells[ish]['dim'] *= 2 for ish in range(n_inequiv_shells): dim_reps[ish]=[2*dim_reps[ish][i] for i in range(len(dim_reps[ish]))] #Make temporary array of original n_orbitals @@ -304,7 +304,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk): [bz_weights,vkl]=read_Elk.read_kpoints(self) #symmetry matrix mpi.report("Reading GEOMETRY.OUT") - #read in atom posistions, the symmetry operators (in lattice coordinates) and lattice vectors + #read in atom positions, the symmetry operators (in lattice coordinates) and lattice vectors [ns, na, atpos]=read_Elk.read_geometry(self) #Read symmetry files mpi.report("Reading SYMCRYS.OUT") @@ -351,10 +351,12 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk): use_rotations = 1 rot_mat = [numpy.identity(corr_shells[icrsh]['dim'], numpy.complex_) for icrsh in range(n_corr_shells)] for icrsh in range(n_corr_shells): - #incrsh = corr_to_inequiv[icrsh] - #iatom = corr_shells[incrsh]['atom'] + #return inequivalent index + incrsh = corr_to_inequiv[icrsh] + #return first inequivalent corr_shell index + jcrsh = inequiv_to_corr[incrsh] #want to rotate atom to first inequivalent atom in list - iatom = 1 + iatom = corr_shells[jcrsh]['atom'] for isym in range(n_symm): jatom=perm[isym][corr_shells[icrsh]['atom']-1] #determinant determines if crystal symmetry matrix has inversion symmetry (=-1) @@ -490,7 +492,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk): #put the energy eigenvalues arrays in TRIQS format hopping = self.sort_dft_eigvalues(n_spin_blocs,SO,n_k,n_orbitals,band_window,entmp,energy_unit) - # No partial projectors generate, set to 0: + # No partial projectors generated here, so set to 0: n_parproj = numpy.array([0]) proj_mat_all = numpy.array([0]) diff --git a/python/triqs_dft_tools/converters/elktools/readElkfiles.py b/python/triqs_dft_tools/converters/elktools/readElkfiles.py index c3bbdea6..5c9cd41d 100644 --- a/python/triqs_dft_tools/converters/elktools/readElkfiles.py +++ b/python/triqs_dft_tools/converters/elktools/readElkfiles.py @@ -185,10 +185,10 @@ class readElkfiles: na=proj[ip]['natom'] # integer which reduces when reading in atom info while(na>0): neqatom.append(int(next(R))) - na-=neqatom[ip] + na-=neqatom[n_inequiv_shells] #appends the mapping array to index of inequivalent atom in shells inequiv_to_corr.append(icorr) - for ia in range(neqatom[ip]): + for ia in range(neqatom[n_inequiv_shells]): corr_to_inequiv.append(n_inequiv_shells) at.append({name: int(val) for name, val in zip(at_entries, R)}) shells.append(proj[ip].copy()) @@ -224,10 +224,10 @@ class readElkfiles: #index for the next inequivalent atom (+1 to index is not needed as this is incorporated in #neqatom[ish] n_shells+=1 + #increase the inequiv_to_corr value + icorr+=neqatom[n_inequiv_shells] #increase the numer of inequivalent atoms n_inequiv_shells+=1 - #increase the inequiv_to_corr value - icorr+=neqatom[ip] #end reading the file if read the last projector if (ip+1==gen_info['nproj']): break @@ -483,16 +483,14 @@ class readElkfiles: symmat=[] spinmat=[] tr=[] - #maximum symmetries - nsym = 48 + #read the number of crystal symmetries + x = next(R) + nsym = int(atof(x[0])) #set up symmetry matrices for isym in range(nsym): symmat.append(numpy.zeros([3, 3], numpy.float_)) spinmat.append(numpy.zeros([3, 3], numpy.float_)) tr.append(numpy.zeros([3], numpy.float_)) - #read the number of crystal symmetries - x = next(R) - nsym = int(atof(x[0])) #read each symmetry for isym in range(nsym): #read the symmetry index and check it diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt index 9eaefe3d..19467c6a 100644 --- a/test/CMakeLists.txt +++ b/test/CMakeLists.txt @@ -3,4 +3,5 @@ add_subdirectory(c++) if(PythonSupport) add_subdirectory(python) add_subdirectory(python/plovasp) + add_subdirectory(python/elk) endif() diff --git a/test/python/CMakeLists.txt b/test/python/CMakeLists.txt index d3d38cd5..a863c33a 100644 --- a/test/python/CMakeLists.txt +++ b/test/python/CMakeLists.txt @@ -5,7 +5,7 @@ foreach(file ${all_h5_ref_files}) endforeach() # Copy other files -FILE(COPY SrVO3.pmat SrVO3.struct SrVO3.outputs SrVO3.oubwin SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj hk_convert_hamiltonian.hk w90_convert EFERMI.OUT EIGVAL.OUT GEOMETRY.OUT KPOINTS.OUT LATTICE.OUT PROJ.OUT SYMCRYS.OUT WANPROJ_L02_S03_A0001.OUT DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +FILE(COPY SrVO3.pmat SrVO3.struct SrVO3.outputs SrVO3.oubwin SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj hk_convert_hamiltonian.hk w90_convert DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) # List of all tests diff --git a/test/python/elk/CMakeLists.txt b/test/python/elk/CMakeLists.txt new file mode 100644 index 00000000..7f734cf0 --- /dev/null +++ b/test/python/elk/CMakeLists.txt @@ -0,0 +1,16 @@ +# load triqs helper to set up tests +set(all_tests + elk_convert + elk_equiv_convert + elk_bands_convert + elk_bandcharacter_convert +) + +file(GLOB all_test_files RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.py) +FILE(COPY ${all_test_files} DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +FILE(COPY ${all_tests} DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) + +foreach(test_name ${all_tests}) + add_test(NAME Py_${test_name} COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${test_name}.py) + set_property(TEST Py_${test_name} APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) +endforeach() diff --git a/test/python/elk/elk_bandcharacter_convert.py b/test/python/elk/elk_bandcharacter_convert.py new file mode 100644 index 00000000..5f361308 --- /dev/null +++ b/test/python/elk/elk_bandcharacter_convert.py @@ -0,0 +1,24 @@ +import os +from h5 import * +from triqs.utility.comparison_tests import * +from triqs.utility.h5diff import h5diff +import triqs.utility.mpi as mpi + +from triqs_dft_tools.converters import ElkConverter +#get current working directory path +cwd = format(os.getcwd()) +#location of test directory +testdir = cwd+'/elk_bandcharacter_convert' +#change to test directory +os.chdir(testdir) + +Converter = ElkConverter(filename='SrVO3', repacking=True) +Converter.hdf_file = 'elk_bc_convert.out.h5' +Converter.convert_dft_input() +Converter.dft_band_characters() + +if mpi.is_master_node(): + h5diff('elk_bc_convert.out.h5','elk_bc_convert.ref.h5') + +#return to cwd +os.chdir(cwd) diff --git a/test/python/elk/elk_bandcharacter_convert/BC.OUT b/test/python/elk/elk_bandcharacter_convert/BC.OUT new file mode 100644 index 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00000000..2da97b9d --- /dev/null +++ b/test/python/elk/elk_bandcharacter_convert/elk.in @@ -0,0 +1,40 @@ +tasks + 0 + 803 + +ngridk + 4 4 4 + +! Path for species files +sppath + '/home/elk-6.2.8/species/' + +! Maximum length for G+k vectors +rgkmax + 7.0 + +avec + 7.260500000 0.000000000 0.000000000 + 0.000000000 7.260500000 0.000000000 + 0.000000000 0.000000000 7.260500000 + +atoms + 3 : nspecies +'Sr.in' : spfname + 1 : natoms; atposl, bfcmt below + 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 +'V.in' : spfname + 1 : natoms; atposl, bfcmt below + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +'O.in' : spfname + 3 : natoms; atposl, bfcmt below + 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 + +!Wannier projectors +wanproj !projector flag + 1 !number of projectors - next 3 lines are repeated for each projector + 2 2 3 !species, l, reduced max lm (rlmmax) value + 7 8 9 !the lm quanties which will be projected (vector length eq. rlmmax) +-0.294 0.27562 ![-8.0, 7.5] eV t2g correlated energy window diff --git a/test/python/elk/elk_bandcharacter_convert/elk_bc_convert.ref.h5 b/test/python/elk/elk_bandcharacter_convert/elk_bc_convert.ref.h5 new file mode 100644 index 00000000..8d8f86f5 Binary files /dev/null and b/test/python/elk/elk_bandcharacter_convert/elk_bc_convert.ref.h5 differ diff --git a/test/python/elk/elk_bands_convert.py b/test/python/elk/elk_bands_convert.py new file mode 100644 index 00000000..0b7b7423 --- /dev/null +++ b/test/python/elk/elk_bands_convert.py @@ -0,0 +1,24 @@ +import os +from h5 import * +from triqs.utility.comparison_tests import * +from triqs.utility.h5diff import h5diff +import triqs.utility.mpi as mpi + +from triqs_dft_tools.converters import ElkConverter +#get current working directory path +cwd = format(os.getcwd()) +#location of test directory +testdir = cwd+'/elk_bands_convert' +#change to test directory +os.chdir(testdir) + +Converter = ElkConverter(filename='SrVO3', repacking=True) +Converter.hdf_file = 'elk_bands_convert.out.h5' +Converter.convert_dft_input() +Converter.convert_bands_input() + +if mpi.is_master_node(): + h5diff('elk_bands_convert.out.h5','elk_bands_convert.ref.h5') + +#return to cwd +os.chdir(cwd) diff --git a/test/python/elk/elk_bands_convert/BAND.OUT b/test/python/elk/elk_bands_convert/BAND.OUT new file mode 100644 index 00000000..217c46a5 --- /dev/null +++ b/test/python/elk/elk_bands_convert/BAND.OUT @@ -0,0 +1,451 @@ + 0.000000000 -2.402052584 + 0.4807738453E-01 -2.402051301 + 0.9615476907E-01 -2.402051079 + 0.1442321536 -2.402052243 + 0.1923095381 -2.402052550 + 0.2403869227 -2.402054184 + 0.2884643072 -2.402055296 + 0.3365416917 -2.402055491 + 0.3846190763 -2.402055965 + 0.4326964608 -2.402054160 + + 0.000000000 -1.452830733 + 0.4807738453E-01 -1.452848356 + 0.9615476907E-01 -1.452957060 + 0.1442321536 -1.453138662 + 0.1923095381 -1.453335078 + 0.2403869227 -1.453561701 + 0.2884643072 -1.453770027 + 0.3365416917 -1.453925288 + 0.3846190763 -1.454037029 + 0.4326964608 -1.454067865 + + 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0.0000000000000000 + diff --git a/test/python/elk/elk_bands_convert/elk.in b/test/python/elk/elk_bands_convert/elk.in new file mode 100644 index 00000000..ea7e275d --- /dev/null +++ b/test/python/elk/elk_bands_convert/elk.in @@ -0,0 +1,45 @@ +tasks + 0 + 820 + +ngridk + 4 4 4 + +! Path for species files +sppath + '/home/elk-6.2.8/species/' + +! Maximum length for G+k vectors +rgkmax + 7.0 + +plot1d + 2 10 + 0.00000000 0.00000000 0.00000000 !Gamma + 0.50000000 0.00000000 0.00000000 !X + +avec + 7.260500000 0.000000000 0.000000000 + 0.000000000 7.260500000 0.000000000 + 0.000000000 0.000000000 7.260500000 + +atoms + 3 : nspecies +'Sr.in' : spfname + 1 : natoms; atposl, bfcmt below + 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 +'V.in' : spfname + 1 : natoms; atposl, bfcmt below + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +'O.in' : spfname + 3 : natoms; atposl, bfcmt below + 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 + +!Wannier projectors +wanproj !projector flag + 1 !number of projectors - next 3 lines are repeated for each projector + 2 2 3 !species, l, reduced max lm (rlmmax) value + 7 8 9 !the lm quanties which will be projected (vector length eq. rlmmax) +-0.294 0.27562 ![-8.0, 7.5] eV t2g correlated energy window diff --git a/test/python/elk/elk_bands_convert/elk_bands_convert.ref.h5 b/test/python/elk/elk_bands_convert/elk_bands_convert.ref.h5 new file mode 100644 index 00000000..b028ff6a Binary files /dev/null and b/test/python/elk/elk_bands_convert/elk_bands_convert.ref.h5 differ diff --git a/test/python/elk/elk_convert.py b/test/python/elk/elk_convert.py new file mode 100644 index 00000000..3dbd3922 --- /dev/null +++ b/test/python/elk/elk_convert.py @@ -0,0 +1,23 @@ +import os +from h5 import * +from triqs.utility.comparison_tests import * +from triqs.utility.h5diff import h5diff +import triqs.utility.mpi as mpi + +from triqs_dft_tools.converters import ElkConverter +#get current working directory path +cwd = format(os.getcwd()) +#location of test directory +testdir = cwd+'/elk_convert' +#change to test directory +os.chdir(testdir) + +Converter = ElkConverter(filename='SrVO3', repacking=True) +Converter.hdf_file = 'elk_convert.out.h5' +Converter.convert_dft_input() + +if mpi.is_master_node(): + h5diff('elk_convert.out.h5','elk_convert.ref.h5') + +#return to cwd +os.chdir(cwd) diff --git a/test/python/EFERMI.OUT b/test/python/elk/elk_convert/EFERMI.OUT similarity index 100% rename from test/python/EFERMI.OUT rename to test/python/elk/elk_convert/EFERMI.OUT diff --git a/test/python/EIGVAL.OUT b/test/python/elk/elk_convert/EIGVAL.OUT similarity index 100% rename from test/python/EIGVAL.OUT rename to test/python/elk/elk_convert/EIGVAL.OUT diff --git a/test/python/GEOMETRY.OUT b/test/python/elk/elk_convert/GEOMETRY.OUT similarity index 100% rename from test/python/GEOMETRY.OUT rename to test/python/elk/elk_convert/GEOMETRY.OUT diff --git a/test/python/KPOINTS.OUT b/test/python/elk/elk_convert/KPOINTS.OUT similarity index 100% rename from test/python/KPOINTS.OUT rename to test/python/elk/elk_convert/KPOINTS.OUT diff --git a/test/python/LATTICE.OUT b/test/python/elk/elk_convert/LATTICE.OUT similarity index 100% rename from test/python/LATTICE.OUT rename to test/python/elk/elk_convert/LATTICE.OUT diff --git a/test/python/PROJ.OUT b/test/python/elk/elk_convert/PROJ.OUT similarity index 100% rename from test/python/PROJ.OUT rename to test/python/elk/elk_convert/PROJ.OUT diff --git a/test/python/SYMCRYS.OUT b/test/python/elk/elk_convert/SYMCRYS.OUT similarity index 100% rename from test/python/SYMCRYS.OUT rename to test/python/elk/elk_convert/SYMCRYS.OUT diff --git a/test/python/WANPROJ_L02_S03_A0001.OUT b/test/python/elk/elk_convert/WANPROJ_L02_S03_A0001.OUT similarity index 100% rename from test/python/WANPROJ_L02_S03_A0001.OUT rename to test/python/elk/elk_convert/WANPROJ_L02_S03_A0001.OUT diff --git a/test/python/elk.in b/test/python/elk/elk_convert/elk.in similarity index 100% rename from test/python/elk.in rename to test/python/elk/elk_convert/elk.in diff --git a/test/python/elk_convert.ref.h5 b/test/python/elk/elk_convert/elk_convert.ref.h5 similarity index 100% rename from test/python/elk_convert.ref.h5 rename to test/python/elk/elk_convert/elk_convert.ref.h5 diff --git a/test/python/elk/elk_equiv_convert.py b/test/python/elk/elk_equiv_convert.py new file mode 100644 index 00000000..1966090d --- /dev/null +++ b/test/python/elk/elk_equiv_convert.py @@ -0,0 +1,23 @@ +import os +from h5 import * +from triqs.utility.comparison_tests import * +from triqs.utility.h5diff import h5diff +import triqs.utility.mpi as mpi + +from triqs_dft_tools.converters import ElkConverter +#get current working directory path +cwd = format(os.getcwd()) +#location of test directory +testdir = cwd+'/elk_equiv_convert' +#change to test directory +os.chdir(testdir) + +Converter = ElkConverter(filename='Ni3Al', repacking=True) +Converter.hdf_file = 'elk_equiv_convert.out.h5' +Converter.convert_dft_input() + +if mpi.is_master_node(): + h5diff('elk_equiv_convert.out.h5','elk_equiv_convert.ref.h5') + +#return to cwd +os.chdir(cwd) diff --git a/test/python/elk/elk_equiv_convert/EFERMI.OUT b/test/python/elk/elk_equiv_convert/EFERMI.OUT new file mode 100644 index 00000000..54c8c73d --- /dev/null +++ b/test/python/elk/elk_equiv_convert/EFERMI.OUT @@ -0,0 +1 @@ + 0.2723665164 diff --git a/test/python/elk/elk_equiv_convert/EIGVAL.OUT b/test/python/elk/elk_equiv_convert/EIGVAL.OUT new file mode 100644 index 00000000..b7018782 --- /dev/null +++ b/test/python/elk/elk_equiv_convert/EIGVAL.OUT @@ -0,0 +1,492 @@ + 10 : nkpt + 45 : nstsv + + 1 0.000000000 0.000000000 0.000000000 : k-point, vkl + (state, eigenvalue and occupancy below) + 1 -2.077854488 2.000000000 + 2 -2.077854488 2.000000000 + 3 -2.077854488 2.000000000 + 4 -2.042309194 2.000000000 + 5 -2.042309194 2.000000000 + 6 -2.042309194 2.000000000 + 7 -2.040253576 2.000000000 + 8 -2.040253576 2.000000000 + 9 -2.040253576 2.000000000 + 10 -2.036856363 2.000000000 + 11 -2.036856363 2.000000000 + 12 -2.036856363 2.000000000 + 13 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a/test/python/elk/elk_equiv_convert/KPOINTS.OUT b/test/python/elk/elk_equiv_convert/KPOINTS.OUT new file mode 100644 index 00000000..af35d0c8 --- /dev/null +++ b/test/python/elk/elk_equiv_convert/KPOINTS.OUT @@ -0,0 +1,11 @@ + 10 : nkpt; k-point, vkl, wkpt, nmat below + 1 0.000000000 0.000000000 0.000000000 0.1562500000E-01 205 + 2 0.2500000000 0.000000000 0.000000000 0.9375000000E-01 200 + 3 0.5000000000 0.000000000 0.000000000 0.4687500000E-01 208 + 4 0.2500000000 0.2500000000 0.000000000 0.1875000000 197 + 5 0.5000000000 0.2500000000 0.000000000 0.1875000000 198 + 6 0.5000000000 0.5000000000 0.000000000 0.4687500000E-01 194 + 7 0.2500000000 0.2500000000 0.2500000000 0.1250000000 194 + 8 0.5000000000 0.2500000000 0.2500000000 0.1875000000 202 + 9 0.5000000000 0.5000000000 0.2500000000 0.9375000000E-01 206 + 10 0.5000000000 0.5000000000 0.5000000000 0.1562500000E-01 194 diff --git a/test/python/elk/elk_equiv_convert/LATTICE.OUT b/test/python/elk/elk_equiv_convert/LATTICE.OUT new file mode 100644 index 00000000..2f350948 --- /dev/null +++ b/test/python/elk/elk_equiv_convert/LATTICE.OUT @@ -0,0 +1,41 @@ + ++----------------------------+ +| Real-space lattice vectors | ++----------------------------+ + +vector a1 : 6.750100000 0.000000000 0.000000000 +vector a2 : 0.000000000 6.750100000 0.000000000 +vector a3 : 0.000000000 0.000000000 6.750100000 + +Stored column-wise as a matrix : + 6.750100000 0.000000000 0.000000000 + 0.000000000 6.750100000 0.000000000 + 0.000000000 0.000000000 6.750100000 + +Inverse of matrix : + 0.1481459534 0.000000000 0.000000000 + 0.000000000 0.1481459534 0.000000000 + 0.000000000 0.000000000 0.1481459534 + +Unit cell volume : 307.5605440 + + ++----------------------------------+ +| Reciprocal-space lattice vectors | ++----------------------------------+ + +vector b1 : 0.9308284777 0.000000000 0.000000000 +vector b2 : 0.000000000 0.9308284777 0.000000000 +vector b3 : 0.000000000 0.000000000 0.9308284777 + +Stored column-wise as a matrix : + 0.9308284777 0.000000000 0.000000000 + 0.000000000 0.9308284777 0.000000000 + 0.000000000 0.000000000 0.9308284777 + +Inverse of matrix : + 1.074311781 0.000000000 0.000000000 + 0.000000000 1.074311781 0.000000000 + 0.000000000 0.000000000 1.074311781 + +Brillouin zone volume : 0.8065085666 diff --git a/test/python/elk/elk_equiv_convert/PROJ.OUT b/test/python/elk/elk_equiv_convert/PROJ.OUT new file mode 100644 index 00000000..4a852b8d --- /dev/null +++ b/test/python/elk/elk_equiv_convert/PROJ.OUT @@ -0,0 +1,16 @@ + 1 10 1 0 4 : nproj, nkpt, nspinor, spinorb, natmtot + 1 : Proj index + 2 3 2 5 : Species index, natoms, l, lm submatrix size + 3 : Subset no. of equivalent atoms + 1 2 : atom, spatom + 1 2 3 4 5 : lm indices + 1 : Cubic Harmonics + + 2 3 : atom, spatom + 1 2 3 4 5 : lm indices + 1 : Cubic Harmonics + + 3 4 : atom, spatom + 1 2 3 4 5 : lm indices + 1 : Cubic Harmonics + diff --git a/test/python/elk/elk_equiv_convert/SYMCRYS.OUT b/test/python/elk/elk_equiv_convert/SYMCRYS.OUT new file mode 100644 index 00000000..5308b334 --- /dev/null +++ b/test/python/elk/elk_equiv_convert/SYMCRYS.OUT @@ -0,0 +1,580 @@ + +(translation vectors and rotation matrices are in lattice coordinates) + + 48 : nsymcrys + +Crystal symmetry : 1 + spatial translation : + 0.000000000 0.000000000 0.000000000 + spatial rotation : + 1 0 0 + 0 1 0 + 0 0 1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + +Crystal symmetry : 2 + spatial translation : + 0.000000000 0.000000000 0.000000000 + spatial rotation : + -1 0 0 + 0 -1 0 + 0 0 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + +Crystal symmetry : 3 + spatial translation : + 0.000000000 0.000000000 0.000000000 + spatial rotation : + -1 0 0 + 0 0 -1 + 0 -1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + +Crystal symmetry : 4 + spatial translation : + 0.000000000 0.000000000 0.000000000 + spatial rotation : + -1 0 0 + 0 0 -1 + 0 1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + +Crystal symmetry : 5 + spatial translation : + 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0 + 0 0 -1 + 0 -1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + +Crystal symmetry : 44 + spatial translation : + 0.000000000 0.000000000 0.000000000 + spatial rotation : + 1 0 0 + 0 0 -1 + 0 1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + +Crystal symmetry : 45 + spatial translation : + 0.000000000 0.000000000 0.000000000 + spatial rotation : + 1 0 0 + 0 0 1 + 0 -1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + +Crystal symmetry : 46 + spatial translation : + 0.000000000 0.000000000 0.000000000 + spatial rotation : + 1 0 0 + 0 0 1 + 0 1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + +Crystal symmetry : 47 + spatial translation : + 0.000000000 0.000000000 0.000000000 + spatial rotation : + 1 0 0 + 0 1 0 + 0 0 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + +Crystal symmetry : 48 + spatial translation : + 0.000000000 0.000000000 0.000000000 + spatial rotation : + -1 0 0 + 0 -1 0 + 0 0 1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 diff --git a/test/python/elk/elk_equiv_convert/WANPROJ_L02_S01_A0001.OUT b/test/python/elk/elk_equiv_convert/WANPROJ_L02_S01_A0001.OUT new file mode 100644 index 00000000..f9b54ccc --- /dev/null +++ b/test/python/elk/elk_equiv_convert/WANPROJ_L02_S01_A0001.OUT @@ -0,0 +1,141 @@ + 10 5 5 : number of k-points, lmmax, reduced lmmax + 1 0.000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates) + 1 14 31 : spinor index, minimum and maximum band indices + -2.8997000318263745E-015 0.65866970125996360 -0.20493691993454388 -1.6738355184796911E-014 -1.3639205932299986E-014 2.9475268103976922E-015 -5.5513864719084386E-016 2.8298810408101140E-015 -3.5800708849017447E-016 -5.5147435969155549E-002 0.14530609971817787 8.0796576802673265E-015 2.4625794450083998E-015 5.4812096053610820E-015 -3.5851064373405151E-016 7.8713893513353206E-016 -6.1472883312692733E-016 1.8829091242988859E-015 + 1.0788897977425285E-015 2.0401409767591463E-015 1.9545084670692825E-015 0.32147297881457276 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/dev/null +++ b/test/python/elk/elk_equiv_convert/elk.in @@ -0,0 +1,35 @@ +tasks + 0 + 805 + +sppath + '/home/aj12959/elk-8.4.21/species/' + +ngridk + 4 4 4 + +avec + 1.0 0.0 0.0 + 0.0 1.0 0.0 + 0.0 0.0 1.0 + +scale + 6.7501 + +atoms + 2 : nspecies +'Al.in' : spfname + 1 : natoms; atposl, bfcmt below + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +'Ni.in' : spfname + 3 : natoms; atposl, bfcmt below + 0.5000000 0.5000000 0.0000000 0.00000000 0.00000000 0.00000000 + 0.5000000 0.0000000 0.5000000 0.00000000 0.00000000 0.00000000 + 0.0000000 0.5000000 0.5000000 0.00000000 0.00000000 0.00000000 + +wanproj !projector flag + 1 !number of projectors - next 3 lines are repeated for each projector + 2 2 5 !species, l, reduced max lm (rlmmax) value + 5 6 7 8 9 !the lm quanties which will be projected (vector length eq. rlmmax) +-0.2940 0.1837 ![-8, 5] eV correlated window energies + diff --git a/test/python/elk/elk_equiv_convert/elk_equiv_convert.ref.h5 b/test/python/elk/elk_equiv_convert/elk_equiv_convert.ref.h5 new file mode 100644 index 00000000..e5a53578 Binary files /dev/null and b/test/python/elk/elk_equiv_convert/elk_equiv_convert.ref.h5 differ diff --git a/test/python/elk_convert.py b/test/python/elk_convert.py deleted file mode 100644 index 9fe8c900..00000000 --- a/test/python/elk_convert.py +++ /dev/null @@ -1,34 +0,0 @@ -################################################################################ -# -# 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 . -# -################################################################################ - -from h5 import * -from triqs.utility.comparison_tests import * -from triqs.utility.h5diff import h5diff -import triqs.utility.mpi as mpi - -from triqs_dft_tools.converters import ElkConverter - -Converter = ElkConverter(filename='Ba2YIrO6') -Converter.hdf_file = 'elk_convert.out.h5' -Converter.convert_dft_input() - -if mpi.is_master_node(): - h5diff('elk_convert.out.h5','elk_convert.ref.h5')