LCPQ/qmcchem
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This commit is contained in:
Anthony Scemama 2017-10-10 10:26:23 +02:00
parent 8f978d95c2
commit cf003c3e08
2 changed files with 3 additions and 3 deletions
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4
scripts/create_properties_ezfio.py
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@ -67,7 +67,7 @@ file = open(tmp_filename,'w')
# ---- # ----
print >>file, """ 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 modify here
*) *)
@ -125,7 +125,7 @@ for p in properties:
print >>file, """;; print >>file, """;;
let of_string s = let of_string s =
match (String.lowercase s) with match (String.lowercase_ascii s) with
| "cpu" -> Cpu | "cpu" -> Cpu
| "wall" -> Wall | "wall" -> Wall
| "accep" -> Accep""" | "accep" -> Accep"""

2
src/det.irp.f
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@ -1543,7 +1543,7 @@ END_PROVIDER
DaC = 0.d0 DaC = 0.d0
CDb = 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)) det_num4 = iand(det_num,not(3))
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED