Merge pull request #137 from TApplencourt/master

Corected script qmcpack

plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py

@@ -175,29 +175,31 @@ def get_nb_permutation(str_):
 
 
 def order_l_l_sym(l_l_sym):
-    l_l_sym_iter = iter(l_l_sym)
+    n = 1
-    for i, l in enumerate(l_l_sym_iter):
+    for i in range(len(l_l_sym)):
-        n = get_nb_permutation(l[2])
         if n != 1:
-            l_l_sym[i:i + n] = sorted(l_l_sym[i:i + n],
+            n += -1
-                                      key=lambda x: x[2],
+            continue 
-                                      cmp=compare_gamess_style)
+
-            for next_ in range(n - 1):
+        l = l_l_sym[i]
-                next(l_l_sym_iter)
+        n = get_nb_permutation(l[2])
+
+        l_l_sym[i:i + n] = sorted(l_l_sym[i:i + n],
+                                  key=lambda x: x[2],
+                                  cmp=compare_gamess_style)
+
     return l_l_sym
 
+
 #==========================
 # We will order the symetry
 #==========================
 
 l_sym_without_header = sym_raw.split("\n")[3:-2]
-
 l_l_sym_raw = [i.split() for i in l_sym_without_header]
 l_l_sym_expend_sym = expend_sym_l(l_l_sym_raw)
-
 l_l_sym_ordered = order_l_l_sym(l_l_sym_expend_sym)
 
-
 #========
 #MO COEF
 #========
@@ -220,14 +222,6 @@ def order_phase(mo_coef):
         mo_coef_phase.append(ii)
     return mo_coef_phase
 
-
-def order_by_sim(mo_coef, l_l_sym):
-    l_sym_oder = [int(l[0]) - 1 for l in l_l_sym]
-    mo_coef_order = [[x for (y, x) in sorted(zip(l_sym_oder, i))]
-                     for i in mo_coef]
-    return mo_coef_order
-
-
 def chunked(l, chunks_size):
     l_block = []
     for i in l:
@@ -264,10 +258,7 @@ def print_mo_coef(mo_coef_block, l_l_sym):
 
 
 mo_coef = ezfio.get_mo_basis_mo_coef()
-#mo_coef_phase = order_phase(mo_coef)
+mo_coef_transp = zip(*mo_coef)
-mo_coef_phase = mo_coef
-mo_coef_phase_order = order_by_sim(mo_coef_phase, l_l_sym_ordered)
-mo_coef_transp = zip(*mo_coef_phase_order)
 mo_coef_block = chunked(mo_coef_transp, 4)
 print_mo_coef(mo_coef_block, l_l_sym_ordered)
 
@@ -343,14 +334,25 @@ psi_coef = ezfio.get_determinants_psi_coef()[0]
 
 for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef, psi_det):
     print c
-    for det in l_det_bit_alpha:
+
-        bin_det_raw = "{0:b}".format(det)[::-1]
+    bin_det = ""
-        bin_det = bin_det_raw + "0" * (mo_num - len(bin_det_raw))
+    for i,int_det in enumerate(l_det_bit_alpha):
+        bin_det_raw = "{0:b}".format(int_det)[::-1]
+        if mo_num - 64*(i+1) > 0:
+            bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw))
+        else:
+            bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw))
+
     print bin_det
 
-    for det in l_det_bit_beta:
+    bin_det = ""
-        bin_det_raw = "{0:b}".format(det)[::-1]
+    for i,int_det in enumerate(l_det_bit_beta):
-        bin_det = bin_det_raw + "0" * (mo_num - len(bin_det_raw))
+        bin_det_raw = "{0:b}".format(int_det)[::-1]
+        if mo_num - 64*(i+1) > 0:
+            bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw))
+        else:
+            bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw))
+
     print bin_det
     print ""
 

plugins/qmcpack/save_for_qmcpack.irp.f

@@ -15,6 +15,6 @@ program qmcpack
   enddo
   call ezfio_set_ao_basis_ao_coef(ao_coef)
   call system('rm '//trim(ezfio_filename)//'/mo_basis/ao_md5')
-  call system('$QP_ROOT/src/qmcpack/qp_convert_qmcpack_from_ezfio.py '//trim(ezfio_filename))
+  call system('$QP_ROOT/src/qmcpack/qp_convert_qmcpack_to_ezfio.py '//trim(ezfio_filename))
 
 end

src/Utils/map_module.f90

@@ -69,7 +69,6 @@ subroutine cache_map_init(map,sze)
   implicit none
   type (cache_map_type), intent(inout) :: map
   integer(cache_map_size_kind)   :: sze
-  call omp_init_lock(map%lock)
   call omp_set_lock(map%lock)
   map%n_elements = 0_8
   map%map_size = 0_8
@@ -101,6 +100,9 @@ subroutine map_init(map,keymax)
     stop 5
   endif
   sze = 2
+  do i=0_8,map%map_size
+    call omp_init_lock(map%map(i)%lock)
+  enddo
   !$OMP PARALLEL DEFAULT(NONE) SHARED(map,sze) PRIVATE(i)
   !$OMP DO SCHEDULE(STATIC,512)
   do i=0_8,map%map_size