diff options
Diffstat (limited to 'dftd4-build.patch')
| -rw-r--r-- | dftd4-build.patch | 35 |
1 files changed, 35 insertions, 0 deletions
diff --git a/dftd4-build.patch b/dftd4-build.patch index f9486c492c8c..8f9cbdd6cf10 100644 --- a/dftd4-build.patch +++ b/dftd4-build.patch @@ -11,3 +11,38 @@ index ea1685c..2f0479b 100644 conf.set('date', run_command(find_program('date'),'-I').stdout().strip()) conf.set('author', run_command(find_program('whoami')).stdout().strip()) conf.set('origin', run_command(find_program('hostname')).stdout().strip()) +diff --git a/tests/dftd4.f90 b/tests/dftd4.f90 +index 8eca975..4ad4f64 100644 +--- a/tests/dftd4.f90 ++++ b/tests/dftd4.f90 +@@ -391,7 +391,7 @@ subroutine test_dftd4_pbc_energies + call mol%wrap_back + call mol%calculate_distances + +- call generate_wsc(mol,mol%wsc,wsc_rep) ++ call generate_wsc(mol,mol%wsc) + call dispm%new(mol%at,refqmode,g_a,g_c) + ndim = sum(dispm%atoms*dispm%nref) + call assert_eq(ndim,26) +@@ -529,7 +529,7 @@ subroutine test_dftd4_cell_gradient + call mol%wrap_back + call mol%calculate_distances + +- call generate_wsc(mol,mol%wsc,wsc_rep) ++ call generate_wsc(mol,mol%wsc) + call dispm%new(mol%at,refqmode,g_a,g_c) + ndim = sum(dispm%atoms*dispm%nref) + +diff --git a/tests/eeq_model.f90 b/tests/eeq_model.f90 +index cc78723..6412c23 100644 +--- a/tests/eeq_model.f90 ++++ b/tests/eeq_model.f90 +@@ -140,7 +140,7 @@ subroutine test_eeq_model_ewald + energy = 0.0_wp + sigma = 0.0_wp + +- call generate_wsc(mol,mol%wsc,wsc_rep) ++ call generate_wsc(mol,mol%wsc) + + call pbc_dncoord_erf(mol,cn,dcndr,dcndL,900.0_wp) + |