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Merge branch 'dev-stable'
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This commit is contained in:
Anthony Scemama 2024-09-18 17:07:04 +02:00
commit f77a2a584f
3 changed files with 6 additions and 9 deletions
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2
plugins/local/tc_int/uninstall
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@ -9,5 +9,5 @@ then
fi fi
rm -rf ${PWD}/CuTC rm -rf ${PWD}/CuTC
rm ${QP_ROOT}/lib/libcutcint.so rm -f ${QP_ROOT}/lib/libcutcint.so

7
scripts/qp_import_trexio.py
View File

@ -261,13 +261,10 @@ def write_ezfio(trexio_filename, filename):
except: except:
cartesian = True cartesian = True
if not cartesian:
raise TypeError('Only cartesian TREXIO files can be converted')
ao_num = trexio.read_ao_num(trexio_file) ao_num = trexio.read_ao_num(trexio_file)
ezfio.set_ao_basis_ao_num(ao_num) 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) ao_shell = trexio.read_ao_shell(trexio_file)
at = [ nucl_index[i]+1 for i in ao_shell ] at = [ nucl_index[i]+1 for i in ao_shell ]
ezfio.set_ao_basis_ao_nucl(at) ezfio.set_ao_basis_ao_nucl(at)
@ -330,7 +327,7 @@ def write_ezfio(trexio_filename, filename):
print("OK") print("OK")
else: else:
print("None") print("None: integrals should be also imported using qp run import_trexio_integrals")
# _ # _

6
src/gpu/gpu_module.F90
View File

@ -143,7 +143,7 @@ module gpu
b, ldb, c, ldc) bind(C, name='gpu_dgeam') b, ldb, c, ldc) bind(C, name='gpu_dgeam')
import import
type(c_ptr), value, intent(in) :: handle 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 integer(c_int64_t), intent(in), value :: m, n, lda, ldb, ldc
real(c_double), intent(in) :: alpha, beta real(c_double), intent(in) :: alpha, beta
type(c_ptr), value :: a, b, c type(c_ptr), value :: a, b, c
@ -153,7 +153,7 @@ module gpu
b, ldb, c, ldc) bind(C, name='gpu_sgeam') b, ldb, c, ldc) bind(C, name='gpu_sgeam')
import import
type(c_ptr), value, intent(in) :: handle 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 integer(c_int64_t), intent(in), value :: m, n, lda, ldb, ldc
real(c_float), intent(in) :: alpha, beta real(c_float), intent(in) :: alpha, beta
real(c_float) :: a, b, c real(c_float) :: a, b, c
@ -194,7 +194,7 @@ module gpu
b, ldb, beta, c, ldc) bind(C, name='gpu_sgemm') b, ldb, beta, c, ldc) bind(C, name='gpu_sgemm')
import import
type(c_ptr), value, intent(in) :: handle 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 integer(c_int64_t), intent(in), value :: m, n, k, lda, ldb, ldc
real(c_float), intent(in) :: alpha, beta real(c_float), intent(in) :: alpha, beta
real(c_float) :: a, b, c real(c_float) :: a, b, c