diff --git a/plugins/local/tc_int/uninstall b/plugins/local/tc_int/uninstall index e37a5491..c4877879 100755 --- a/plugins/local/tc_int/uninstall +++ b/plugins/local/tc_int/uninstall @@ -9,5 +9,5 @@ then fi rm -rf ${PWD}/CuTC -rm ${QP_ROOT}/lib/libcutcint.so +rm -f ${QP_ROOT}/lib/libcutcint.so diff --git a/scripts/qp_import_trexio.py b/scripts/qp_import_trexio.py index 9251a1b0..50806598 100755 --- a/scripts/qp_import_trexio.py +++ b/scripts/qp_import_trexio.py @@ -261,13 +261,10 @@ def write_ezfio(trexio_filename, filename): except: cartesian = True - if not cartesian: - raise TypeError('Only cartesian TREXIO files can be converted') - ao_num = trexio.read_ao_num(trexio_file) ezfio.set_ao_basis_ao_num(ao_num) - if shell_num > 0: + if cartesian and shell_num > 0: ao_shell = trexio.read_ao_shell(trexio_file) at = [ nucl_index[i]+1 for i in ao_shell ] ezfio.set_ao_basis_ao_nucl(at) @@ -330,7 +327,7 @@ def write_ezfio(trexio_filename, filename): print("OK") else: - print("None") + print("None: integrals should be also imported using qp run import_trexio_integrals") # _ diff --git a/src/gpu/gpu_module.F90 b/src/gpu/gpu_module.F90 index 6050075f..797a8839 100644 --- a/src/gpu/gpu_module.F90 +++ b/src/gpu/gpu_module.F90 @@ -143,7 +143,7 @@ module gpu b, ldb, c, ldc) bind(C, name='gpu_dgeam') import type(c_ptr), value, intent(in) :: handle - character(c_char), intent(in), value :: transa, transb + character(c_char), intent(in) :: transa, transb integer(c_int64_t), intent(in), value :: m, n, lda, ldb, ldc real(c_double), intent(in) :: alpha, beta type(c_ptr), value :: a, b, c @@ -153,7 +153,7 @@ module gpu b, ldb, c, ldc) bind(C, name='gpu_sgeam') import type(c_ptr), value, intent(in) :: handle - character(c_char), intent(in), value :: transa, transb + character(c_char), intent(in) :: transa, transb integer(c_int64_t), intent(in), value :: m, n, lda, ldb, ldc real(c_float), intent(in) :: alpha, beta real(c_float) :: a, b, c @@ -194,7 +194,7 @@ module gpu b, ldb, beta, c, ldc) bind(C, name='gpu_sgemm') import type(c_ptr), value, intent(in) :: handle - character(c_char), intent(in), value :: transa, transb + character(c_char), intent(in) :: transa, transb integer(c_int64_t), intent(in), value :: m, n, k, lda, ldb, ldc real(c_float), intent(in) :: alpha, beta real(c_float) :: a, b, c