fixed tests

etc/local.rc

@@ -3,12 +3,18 @@
 # Maximum allowed memory per node
 # export QP_MAXMEM=64
 
-# Target number of threads for Davidson's algorithm
+# Target number of threads for Davidson's algorithm (Hyperthreading is useful)
 # export QP_NTHREADS_DAVIDSON=32
 
-# Target number of threads for the computation of the PT2
+# Target number of threads for the computation of the PT2 (Hyperthreading is useful)
 # export QP_NTHREADS_PT2=32
 
+# Number of threads for MKL
+# exort MKL_NUM_THREADS=16
+
+# Number of threads for OpenMP
+# exort OMP_NUM_THREADS=16
+
 # Name of the network interface to be chosen
 # export QP_NIC=ib0
 

etc/qp.rc

@@ -45,7 +45,11 @@ function qp()
       shift
       [[ -n $EZFIO_FILE ]] && ezfio unset_file
       NAME=$(qp_create_ezfio_from_xyz $@)
-      ezfio set_file $NAME
+      if [[ -d $NAME ]] ; then
+        ezfio set_file $NAME
+      else
+        echo $NAME | more
+      fi
       ;;
 
     "set_mo_class")

src/determinants/spindeterminants.irp.f

@@ -129,6 +129,8 @@ BEGIN_TEMPLATE
  enddo
  N_det_$alpha_unique = j
 
+ call write_int(6,N_det_$alpha_unique,'Number of unique $alpha determinants')
+
  deallocate (iorder, bit_tmp, duplicate)
 
 END_PROVIDER
@@ -1002,14 +1004,15 @@ subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_
   integer, intent(out)           :: singles(size_buffer)
   integer, intent(out)           :: n_singles
   integer                        :: i
+  integer(bit_kind)              :: v
   integer                        :: degree
   include 'utils/constants.include.F'
 
   n_singles = 1
   do i=1,size_buffer
     degree = popcnt(xor( spindet, buffer(i) )) 
-    singles(n_singles) = idx(i)
     if (degree == 2) then
+      singles(n_singles) = idx(i)
       n_singles = n_singles+1
     endif
   enddo

src/fci/40.fci.bats

@@ -12,7 +12,7 @@ function run() {
   ezfio set davidson threshold_davidson 1.e-10
   ezfio set davidson n_states_diag 8
   qp_run fci $1
-  energy1="$(ezfio get fci energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
+  energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
   eq $energy1 $2 $thresh
 }
 
@@ -30,38 +30,38 @@ function run() {
 }
 
 @test "HCO" { # 12.2868s
-  run hco.ezfio -113.311549734862  1.444e-05 
+  run hco.ezfio -113.297580169167 1.444e-05 
 }
 
 @test "H2O2" { # 12.9214s
   qp_set_mo_class h2o2.ezfio -core "[1-2]" -act "[3-24]" -del "[25-38]"
-  run h2o2.ezfio -151.024844964871 0.00011948
+  run h2o2.ezfio -151.004593814816 0.00011948 
 }
 
 @test "HBO" { # 13.3144s
-  run  hbo.ezfio  -100.221374036381 1.36e-05
+  run  hbo.ezfio  -100.213113590746 1.36e-05
 }
 
 @test "H2O" { # 11.3727s
-  run  h2o.ezfio  -76.2412334158826  1.988e-05 
+  run  h2o.ezfio  -76.2358876720796  1.988e-05 
 }
 
 @test "ClO" { # 13.3755s
-  run clo.ezfio -534.572693465448 0.00019344
+  run clo.ezfio -534.545851735243 0.00019344
 }
 
 @test "SO" { # 13.4952s
-  run so.ezfio -26.0465405831268 0.00014494
+  run so.ezfio -26.0118045926651 0.00014494
 }
 
 @test "H2S" { # 13.6745s
   [[ -n $TRAVIS ]] && skip
-  run h2s.ezfio -398.865096897874 8.46e-06
+  run h2s.ezfio -398.859198067009 8.46e-06
 }
 
 @test "OH" { # 13.865s 
   [[ -n $TRAVIS ]] && skip
-  run oh.ezfio -75.6188293682445 1.744e-05 
+  run oh.ezfio -75.6120973654659 1.744e-05 
 }
 
 @test "SiH2_3B1" { # 13.938ss
@@ -71,23 +71,23 @@ function run() {
 
 @test "H3COH" { # 14.7299s
   [[ -n $TRAVIS ]] && skip
-  run h3coh.ezfio  -115.223624478701 0.00018132
+  run h3coh.ezfio  -115.200348295051 0.00018132
 }
 
 @test "SiH3" { # 15.99s
   [[ -n $TRAVIS ]] && skip
-  run sih3.ezfio -5.57759237300615 1.116e-05 
+  run sih3.ezfio -5.57259338826877 1.116e-05 
 }
 
 @test "CH4" { # 16.1612s
   [[ -n $TRAVIS ]] && skip
   qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]"
-  run ch4.ezfio -40.2418916955354 3.02e-06
+  run ch4.ezfio -40.2410273920655 3.02e-06
 }
 
 @test "ClF" { # 16.8864s
   [[ -n $TRAVIS ]] && skip
-  run clf.ezfio  -559.19410640102 0.00021062
+  run clf.ezfio  -559.1716279723390.00021062
 }
 
 @test "SO2" { # 17.5645s
@@ -99,42 +99,42 @@ function run() {
 @test "C2H2" { # 17.6827s
   [[ -n $TRAVIS ]] && skip
   qp_set_mo_class c2h2.ezfio -act "[1-30]" -del "[31-36]"
-  run c2h2.ezfio -12.3844530031717 9.402e-05 
+  run c2h2.ezfio -12.3681909988587 9.402e-05 
 }
 
 @test "N2" { # 18.0198s
   [[ -n $TRAVIS ]] && skip
   qp_set_mo_class n2.ezfio -core "[1,2]" -act "[3-40]" -del "[41-60]"
-  run n2.ezfio -109.312048711981 0.00010052
+  run n2.ezfio -109.291407960731 0.00010052
 }
 
 @test "N2H4" { # 18.5006s
   [[ -n $TRAVIS ]] && skip
   qp_set_mo_class n2h4.ezfio -core "[1-2]" -act "[3-24]" -del "[25-48]"
-  run n2h4.ezfio -111.382145310854 0.00010255
+  run n2h4.ezfio -111.367266319251 0.00010255
 }
 
 @test "CO2" { # 21.1748s
   [[ -n $TRAVIS ]] && skip
   qp_set_mo_class co2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-42]"
-  run co2.ezfio -188.002445507874 0.00028902
+  run co2.ezfio -187.968251806361 0.00028902
 }
 
 @test "F2" { # 21.331s
   [[ -n $TRAVIS ]] && skip
   qp_set_mo_class f2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-62]"
-  run f2.ezfio  -199.084484583825 0.00014534
+  run f2.ezfio  -199.068698950474 0.00014534
 }
 
 @test "[Cu(NH3)4]2+" { # 25.0417s
   [[ -n $TRAVIS ]] && skip
   qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]"
-  run  cu_nh3_4_2plus.ezfio -1862.98649500346  5.e-07
+  run  cu_nh3_4_2plus.ezfio -1862.98632761077  5.e-07
 }
 
 @test "HCN" { # 20.3273s
   [[ -n $TRAVIS ]] && skip
   qp_set_mo_class hcn.ezfio -core "[1,2]" -act "[3-40]" -del "[41-55]"
-  run hcn.ezfio -93.0959693071658 0.00016522
+  run hcn.ezfio -93.0774580352237 0.00016522
 }