Initial tests of serial python wrappers with changes to library

wannier-developers · Jan 25, 2024 · a86803d · a86803d
1 parent 63fc650
commit a86803d
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Showing 2 changed files with 28 additions and 49 deletions.
diff --git a/wrap/mpi-example.py b/wrap/mpi-example.py
@@ -10,15 +10,13 @@
 ftn_error = wan90.w90_library.get_fortran_stderr()
 
 data = wan90.w90_library.lib_common_type()
-w90data = wan90.w90_library.lib_wannier_type()
+#w90data = wan90.w90_library.lib_wannier_type()
 
 wan90.w90_library.set_parallel_comms(data, MPI.COMM_WORLD.py2f())
 #data.comm.comm = MPI.COMM_WORLD.py2f()
 
-status = wan90.w90_library.input_reader(data, w90data, "diamond", ftn_output, ftn_error)
-#status = wan90.w90_library.input_reader(data, w90data, "cnt55", ftn_output, ftn_error)
-
-exit
+status = wan90.w90_library.input_reader_special(data, "diamond", ftn_output, ftn_error)
+status = wan90.w90_library.input_reader(data, ftn_output, ftn_error)
 
 if not data.kmesh_info.explicit_nnkpts :
     status = wan90.w90_library.create_kmesh(data, ftn_output, ftn_error)
@@ -69,41 +67,34 @@
 #m_matrix = numpy.zeros((data.num_wann, data.num_wann, data.kmesh_info.nntot, data.num_kpts), dtype=numpy.cdouble, order='F')
 u_matrix = numpy.zeros((data.num_wann, data.num_wann, data.num_kpts), dtype=numpy.cdouble, order='F')
 
-#wan90.w90_library.set_m_matrix(w90data, m_matrix)
+#wan90.w90_library.set_m_matrix(m_matrix)
 wan90.w90_library.set_u_matrix(data, u_matrix)
 
-m_matrix_loc = numpy.zeros((data.num_wann, data.num_wann, data.kmesh_info.nntot, counts[my_proc]), dtype=numpy.cdouble, order='F')
-wan90.w90_library.set_m_matrix_local(w90data, m_matrix_loc)
+m_matrix = numpy.zeros((data.num_bands, data.num_bands, data.kmesh_info.nntot, counts[my_proc]), dtype=numpy.cdouble, order='F')
+wan90.w90_library.set_m_orig(data, m_matrix)
+u_opt = numpy.zeros((data.num_bands, data.num_wann, data.num_kpts), dtype=numpy.cdouble, order='F')
+wan90.w90_library.set_u_opt(data, u_opt)
+status = wan90.w90_library.overlaps(data, ftn_output, ftn_error)
 
 if data.num_wann == data.num_bands:
-    u_opt = numpy.zeros((1, 1, 1), dtype=numpy.cdouble, order='F')
-    wan90.w90_library.set_u_opt(data, u_opt)
-    status = wan90.w90_library.overlaps(data, w90data, ftn_output, ftn_error)
-    status = wan90.w90_library.projovlp(data, w90data, ftn_output, ftn_error)
+    status = wan90.w90_library.projovlp(data, ftn_output, ftn_error)
 else:
-    a_matrix = numpy.zeros((data.num_bands, data.num_wann, data.num_kpts), dtype=numpy.cdouble, order='F')
-    wan90.w90_library.set_a_matrix(w90data, a_matrix)
-    u_opt = numpy.zeros((data.num_bands, data.num_wann, data.num_kpts), dtype=numpy.cdouble, order='F')
-    wan90.w90_library.set_u_opt(data, u_opt)
-    m_orig = numpy.zeros((data.num_bands, data.num_bands, data.kmesh_info.nntot, data.num_kpts), dtype=numpy.cdouble, order='F')
-    wan90.w90_library.set_m_orig(w90data, m_orig)
-    status = wan90.w90_library.overlaps(data, w90data, ftn_output, ftn_error)
     eigval = numpy.zeros((data.num_bands, data.num_kpts), dtype=numpy.double, order='F')
     status = wan90.w90_library.read_eigvals(data, eigval, ftn_output, ftn_error)
     wan90.w90_library.set_eigval(data, eigval)
-    status = wan90.w90_library.disentangle(data, w90data, ftn_output, ftn_error)
+    status = wan90.w90_library.disentangle(data, ftn_output, ftn_error)
     if status == 1:
         exit
 
-status = wan90.w90_library.wannierise(data, w90data, ftn_output, ftn_error)
+status = wan90.w90_library.wannierise(data, ftn_output, ftn_error)
 
-#wan90.w90_library.checkpoint(data, w90data, "postwann", ftn_output, ftn_error)
+#wan90.w90_library.checkpoint(data, "postwann", ftn_output, ftn_error)
 
-#wan90.w90_library.transport(helper, w90data, ftn_output, ftn_error, status)
+#wan90.w90_library.transport(helper, ftn_output, ftn_error, status)
 
 #print (data.num_wann)
 
-#wan90.w90_library.plot_files(data, w90data, ftn_output, ftn_error, status)
+#wan90.w90_library.plot_files(data, ftn_output, ftn_error, status)
 
 if my_proc == 0:
     wan90.w90_library.print_times(data, ftn_output)
diff --git a/wrap/serial-example.py b/wrap/serial-example.py
@@ -7,8 +7,8 @@
 ftn_error = wan90.w90_library.get_fortran_stderr()
 
 data = wan90.w90_library.lib_common_type()
-w90data = wan90.w90_library.lib_wannier_type()
-status = wan90.w90_library.input_reader(data, w90data, "diamond", ftn_output, ftn_error)
+status = wan90.w90_library.input_reader_special(data, "diamond", ftn_output, ftn_error)
+status = wan90.w90_library.input_reader(data, ftn_output, ftn_error)
 
 if not data.kmesh_info.explicit_nnkpts :
     status = wan90.w90_library.create_kmesh(data, ftn_output, ftn_error)
@@ -22,41 +22,29 @@
 #displs = numpy.zeros(1, dtype=numpy.int32)
 #wan90.w90_library.set_kpoint_block(data, counts, displs)
 
-#m_matrix = numpy.zeros((data.num_wann, data.num_wann, data.kmesh_info.nntot, data.num_kpts), dtype=numpy.cdouble, order='F')
+m_matrix = numpy.zeros((data.num_bands, data.num_bands, data.kmesh_info.nntot, data.num_kpts), dtype=numpy.cdouble, order='F')
+wan90.w90_library.set_m_orig(data, m_matrix)
+u_opt = numpy.zeros((data.num_bands, data.num_wann, data.num_kpts), dtype=numpy.cdouble, order='F')
+wan90.w90_library.set_u_opt(data, u_opt)
 u_matrix = numpy.zeros((data.num_wann, data.num_wann, data.num_kpts), dtype=numpy.cdouble, order='F')
-#wan90.w90_library.set_m_matrix(w90data, m_matrix)
 wan90.w90_library.set_u_matrix(data, u_matrix)
-m_matrix_loc = numpy.zeros((data.num_wann, data.num_wann, data.kmesh_info.nntot, data.num_kpts), dtype=numpy.cdouble, order='F')
-wan90.w90_library.set_m_matrix_local(w90data, m_matrix_loc)
-
-#m_matrix.flags.f_contiguous should be true
+status = wan90.w90_library.overlaps(data, ftn_output, ftn_error)
 
 if data.num_wann == data.num_bands:
-    u_opt = numpy.zeros((1, 1, 1), dtype=numpy.cdouble, order='F')
-    wan90.w90_library.set_u_opt(data, u_opt)
-    status = wan90.w90_library.overlaps(data, w90data, ftn_output, ftn_error)
-    status = wan90.w90_library.projovlp(data, w90data, ftn_output, ftn_error)
+    status = wan90.w90_library.projovlp(data, ftn_output, ftn_error)
 else:
-    a_matrix = numpy.zeros((data.num_bands, data.num_wann, data.num_kpts), dtype=numpy.cdouble, order='F')
-    wan90.w90_library.set_a_matrix(w90data, a_matrix)
-    u_opt = numpy.zeros((data.num_bands, data.num_wann, data.num_kpts), dtype=numpy.cdouble, order='F')
-    wan90.w90_library.set_u_opt(data, u_opt)
-    m_orig = numpy.zeros((data.num_bands, data.num_bands, data.kmesh_info.nntot, data.num_kpts), dtype=numpy.cdouble, order='F')
-    wan90.w90_library.set_m_orig(w90data, m_orig)
-    status = wan90.w90_library.overlaps(data, w90data, ftn_output, ftn_error)
     # allocate problem here (and seedname, and ierr not out) + set_eigval() "cnt55"
     eigval = numpy.zeros((data.num_bands, data.num_kpts), dtype=numpy.double, order='F')
     status = wan90.w90_library.read_eigvals(data, eigval, ftn_output, ftn_error)
     wan90.w90_library.set_eigval(data, eigval)
-    status = wan90.w90_library.disentangle(data, w90data, ftn_output, ftn_error)
-
-status = wan90.w90_library.wannierise(data, w90data, ftn_output, ftn_error)
+    status = wan90.w90_library.disentangle(data, ftn_output, ftn_error)
 
+status = wan90.w90_library.wannierise(data, ftn_output, ftn_error)
 
-#status = wan90.w90_library.checkpoint(data, w90data, "postwann", ftn_output, ftn_error)
+#status = wan90.w90_library.checkpoint(data, "postwann", ftn_output, ftn_error)
 
-status = wan90.w90_library.plot_files(data, w90data, ftn_output, ftn_error)
+status = wan90.w90_library.plot_files(data, ftn_output, ftn_error)
 
-#status = wan90.w90_library.transport(data, w90data, ftn_output, ftn_error)
+#status = wan90.w90_library.transport(data, ftn_output, ftn_error)
 
 wan90.w90_library.print_times(data, ftn_output)