From df0199760364bd4e226c4caa137312ad8bd07822 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 13 Sep 2024 13:37:47 +0200 Subject: [PATCH 1/3] Add possibility to use spherical trexio files --- scripts/qp_import_trexio.py | 7 ++----- 1 file changed, 2 insertions(+), 5 deletions(-) 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") # _ From d8192df0cab8c58bf2e7483cb2a33c37adbd201f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 18 Sep 2024 16:44:33 +0200 Subject: [PATCH 2/3] Add rm -f in uninstall plugin --- plugins/local/tc_int/uninstall | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 From fed372d52384e6ab02c6aa289ac473a72565d3a6 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 18 Sep 2024 17:04:47 +0200 Subject: [PATCH 3/3] Fix GPU interface --- src/gpu/gpu_module.F90 | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) 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