diff --git a/scripts/create_properties_ezfio.py b/scripts/create_properties_ezfio.py index 6872232..d2fda6c 100755 --- a/scripts/create_properties_ezfio.py +++ b/scripts/create_properties_ezfio.py @@ -67,7 +67,7 @@ file = open(tmp_filename,'w') # ---- print >>file, """ -(* File generated by ${QMCCHEM_PATH}/src/create_properties.py. Do not +(* File generated by ${QMCCHEM_PATH}/scripts/create_properties.py. Do not modify here *) @@ -125,7 +125,7 @@ for p in properties: print >>file, """;; let of_string s = - match (String.lowercase s) with + match (String.lowercase_ascii s) with | "cpu" -> Cpu | "wall" -> Wall | "accep" -> Accep""" diff --git a/src/det.irp.f b/src/det.irp.f index 17410f0..92ae46e 100644 --- a/src/det.irp.f +++ b/src/det.irp.f @@ -1543,7 +1543,7 @@ END_PROVIDER DaC = 0.d0 CDb = 0.d0 - if (det_num < ishft(det_alpha_num*det_beta_num,2)) then + if (det_num < ishft(det_alpha_num*det_beta_num,-2)) then det_num4 = iand(det_num,not(3)) !DIR$ VECTOR ALIGNED