Commit 9216cd27 authored by Daniel Wortmann's avatar Daniel Wortmann
Browse files

Test Adjustments and bugfixes

parent a379c928
......@@ -353,6 +353,7 @@ MODULE m_cdnpot_io_hdf
CALL h5sclose_f(ig2SpaceID,hdfError)
CALL io_write_integer1(ig2SetID,(/1/),dimsInt(:1),stars%ig2)
CALL h5dclose_f(ig2SetID, hdfError)
dims(:1)=(/stars%ng2/)
dimsInt=dims
CALL h5screate_simple_f(1,dims(:1),nstr2SpaceID,hdfError)
......@@ -361,6 +362,14 @@ MODULE m_cdnpot_io_hdf
CALL io_write_integer1(nstr2SetID,(/1/),dimsInt(:1),stars%nstr2)
CALL h5dclose_f(nstr2SetID, hdfError)
dims(:2)=(/2*stars%mx1+1,2*stars%mx2+1/)
dimsInt=dims
CALL h5screate_simple_f(2,dims(:2),nstr2SpaceID,hdfError)
CALL h5dcreate_f(groupID, "i2g", H5T_NATIVE_INTEGER, nstr2SpaceID, nstr2SetID, hdfError)
CALL h5sclose_f(nstr2SpaceID,hdfError)
CALL io_write_integer2(nstr2SetID,(/1,1/),dimsInt(:2),stars%i2g)
CALL h5dclose_f(nstr2SetID, hdfError)
!dims(:1)=(/stars%ng2/)
!dimsInt=dims
!CALL h5screate_simple_f(1,dims(:1),phi2SpaceID,hdfError)
......@@ -441,6 +450,7 @@ MODULE m_cdnpot_io_hdf
IF(ALLOCATED(stars%sk2)) DEALLOCATE(stars%sk2)
IF(ALLOCATED(stars%ig)) DEALLOCATE(stars%ig)
IF(ALLOCATED(stars%ig2)) DEALLOCATE(stars%ig2)
IF(ALLOCATED(stars%i2g)) DEALLOCATE(stars%i2g)
IF(ALLOCATED(stars%nstr)) DEALLOCATE(stars%nstr)
IF(ALLOCATED(stars%nstr2)) DEALLOCATE(stars%nstr2)
IF(ALLOCATED(stars%phi2)) DEALLOCATE(stars%phi2)
......@@ -452,6 +462,7 @@ MODULE m_cdnpot_io_hdf
ALLOCATE(stars%sk3(stars%ng3))
ALLOCATE(stars%sk2(stars%ng2))
ALLOCATE(stars%ig(-stars%mx1:stars%mx1,-stars%mx2:stars%mx2,-stars%mx3:stars%mx3))
ALLOCATE(stars%i2g(-stars%mx1:stars%mx1,-stars%mx2:stars%mx2))
ALLOCATE(stars%ig2(stars%ng3))
ALLOCATE(stars%nstr(stars%ng3))
ALLOCATE(stars%nstr2(stars%ng2))
......@@ -506,6 +517,10 @@ MODULE m_cdnpot_io_hdf
CALL io_read_integer1(nstr2SetID,(/1/),dimsInt(:1),stars%nstr2)
CALL h5dclose_f(nstr2SetID, hdfError)
dimsInt(:2)=(/2*stars%mx1+1,2*stars%mx2+1/)
CALL h5dopen_f(groupID, 'i2g', igSetID, hdfError)
CALL io_read_integer2(igSetID,(/1,1/),dimsInt(:2),stars%i2g)
CALL h5dclose_f(igSetID, hdfError)
!dimsInt(:1)=(/stars%ng2/)
!CALL h5dopen_f(groupID, 'phi2', phi2SetID, hdfError)
!CALL io_read_real1(phi2SetID,(/1/),dimsInt(:1),stars%phi2)
......
......@@ -76,14 +76,10 @@ def test_CoUnfold(execute_fleur, grep_exists, grep_number):
if with_hdf:
# assert grep_exists(res_files['out'], "it= 1 is completed")
#assert grep_exists(res_files['bands_sc.1'], "0.91620.*0.94323")
#assert grep_exists(res_files['bands_sc.1'], "14.0343.*0.03976")
#assert grep_exists(res_files['bands_sc.2'], "18.1958.*0.62228")
#assert grep_exists(res_files['bands_sc.2'], "27.1348.*0.00942")
assert grep_exists(res_files['bands_sc.1'], "-8.9216.*0.94323")
assert grep_exists(res_files['bands_sc.1'], "6.028.*0.8807")
assert grep_exists(res_files['bands_sc.2'], "10.489.*0.016")
assert grep_exists(res_files['bands_sc.2'], "15.513.*0.01174")
assert grep_exists(res_files['bands_sc.1'], "-0.8345.*0.9432")
assert grep_exists(res_files['bands_sc.1'], "2.639.*0.5650")
assert grep_exists(res_files['bands_sc.2'], "-0.4365.*0.9501")
assert grep_exists(res_files['bands_sc.2'], "3.723.*0.1328")
else:
assert grep_exists(res_files['bands_sc.1'], "-8.9216.*0.94323")
assert grep_exists(res_files['bands_sc.1'], "6.028.*0.8807")
......
......@@ -23,4 +23,4 @@ def test_Fe_Tetra_noSYM(execute_fleur, grep_number, grep_exists):
assert abs(fermi - 0.36646) <= 0.005
assert abs(tenergy - -1272.8002015793) <= 0.00005
assert abs(dist - 0.186899) <= 0.0002
assert abs(dist - 0.074) <= 0.002
......@@ -52,7 +52,6 @@ def test_SmAtomjDOS(execute_fleur, grep_number, grep_exists):
assert grep_exists(res_files['out'], "0.020")
if 'jDOS.1' in res_file_names:
assert grep_exists(res_files['jDOS.1'], "0.674817")
# assert grep_exists(res_files['jDOS.1'], "0.300025")
assert grep_exists(res_files['jDOS.1'], "0.56598")
# assert grep_exists(res_files['jDOS.1'], "0.263514")
assert grep_exists(res_files['jDOS.1'], "0.6748")
assert grep_exists(res_files['jDOS.1'], "0.5659")
\ No newline at end of file
......@@ -99,6 +99,7 @@ CONTAINS
CALL mpi_bc(this%sk2,rank,mpi_comm)
CALL mpi_bc(this%nstr2,rank,mpi_comm)
CALL mpi_bc(this%ig2,rank,mpi_comm)
CALL mpi_bc(this%i2g,rank,mpi_comm)
CALL mpi_bc(this%phi2,rank,mpi_comm)
CALL mpi_bc(this%rgphs,rank,mpi_comm)
CALL mpi_bc(this%r2gphs,rank,mpi_comm)
......
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