Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master

configure

@@ -76,6 +76,11 @@ from collections import namedtuple
 Info = namedtuple("Info", ["url", "description", "default_path"])
 
 path_github = {"head": "http://github.com", "tail": "archive/master.tar.gz"}
+def path_gitlab(user,project,branch):
+  """For example,
+      https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz
+  """
+  return "http://gitlab.com/%(user)s/%(project)s/-/archive/%(branch)s/%(project)s-%(branch)s.tar.gz"%locals()
 
 ocaml = Info(
     url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh',
@@ -113,7 +118,7 @@ docopt = Info(
     default_path=join(QP_ROOT_INSTALL, "docopt"))
 
 resultsFile = Info(
-    url='{head}/LCPQ/resultsFile/{tail}'.format(**path_github),
+    url=path_gitlab("scemama","resultsFile","master"),
     description=' resultsFile',
     default_path=join(QP_ROOT_INSTALL, "resultsFile"))
 
@@ -128,7 +133,7 @@ emsl = Info(
     default_path=join(QP_ROOT_INSTALL, "emsl"))
 
 ezfio = Info(
-    url='{head}/LCPQ/EZFIO/{tail}'.format(**path_github),
+    url=path_gitlab("scemama","EZFIO","master"),
     description=' EZFIO',
     default_path=join(QP_ROOT_INSTALL, "EZFIO"))
 

plugins/Hartree_Fock/diagonalize_fock.irp.f

@@ -1,4 +1,4 @@
- BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ]
+ BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_num) ]
 &BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_tot_num) ]
    implicit none
    BEGIN_DOC

plugins/Hartree_Fock/localize_mos.irp.f

@@ -21,7 +21,7 @@ program localize_mos
     mo_coef(1,1),size(mo_coef,1),1.d-6,rank)
   print *,  rank
 
-  if (elec_alpha_num>elec_alpha_num) then
+  if (elec_alpha_num>elec_beta_num) then
     W = 0.d0
     do k=elec_beta_num+1,elec_alpha_num
       do j=1,ao_num

plugins/QMC/qp_convert_qmcpack_to_ezfio.py

@@ -60,7 +60,7 @@ beta = ezfio.get_electrons_elec_beta_num()
 print "elec_alpha_num", alpha
 print "elec_beta_num", beta
 print "elec_tot_num", alpha + beta
-print "spin_multiplicity", 2 * (alpha - beta) + 1
+print "spin_multiplicity", (alpha - beta) + 1
 
 l_label = ezfio.get_nuclei_nucl_label()
 l_charge = ezfio.get_nuclei_nucl_charge()
@@ -133,7 +133,7 @@ d_gms_order ={ 0:["s"],
      1:[ "x", "y", "z" ],
      2:[ "xx", "yy", "zz", "xy", "xz", "yz" ],
      3:[ "xxx", "yyy", "zzz", "xxy", "xxz", "yyx", "yyz", "zzx", "zzy", "xyz"],
-     4: ["xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy", "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz","zzxy"] }
+     4:[ "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy"] }
 
 def compare_gamess_style(item1, item2):
     n1,n2 = map(len,(item1,item2))

src/Bitmask/bitmasks.irp.f

@@ -559,7 +559,7 @@ END_PROVIDER
  n_core_inact_act_orb = 0
  do i = 1, N_int
   reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1))
-  reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,1,1))
+  reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,2,1))
   n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1))
  enddo
  END_PROVIDER

src/Determinants/spindeterminants.irp.f

@@ -649,7 +649,7 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
         do k=1,N_states
           psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k) 
           !$OMP ATOMIC
-          norm(k) += psi_bilinear_matrix(i,j,k)
+          norm(k) += psi_bilinear_matrix(i,j,k)*psi_bilinear_matrix(i,j,k)
         enddo
       endif
     enddo