Minor changes

bin/qp_plugins

@@ -6,6 +6,7 @@ Usage:
        qp_plugins download <url> [-n <name>]
        qp_plugins install <name>...
        qp_plugins uninstall <name>
+       qp_plugins remove    <name>
        qp_plugins update [-r <repo>]
        qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
 
@@ -24,6 +25,8 @@ Options:
 
     uninstall                 Uninstall a plugin
 
+    remove                    Uninstall a plugin
+
     update                    Update the repository 
 
     create
@@ -274,7 +277,7 @@ def main(arguments):
             subprocess.check_call(["qp_create_ninja", "update"])
             print("[ OK ]")
 
-    elif arguments["uninstall"]:
+    elif arguments["uninstall"] or arguments["remove"]:
 
         m_instance = ModuleHandler([QP_SRC])
         d_descendant = m_instance.dict_descendant

etc/qp.rc

@@ -204,6 +204,9 @@ _qp_Complete()
           uninstall)
             COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) )
             return 0;;
+          remove)
+            COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) )
+            return 0;;
           create)
             COMPREPLY=( $(compgen -W "-n " -- $cur ) )
             return 0;;

scripts/module/module_handler.py

@@ -116,6 +116,7 @@ def get_l_module_descendant(d_child, l_module):
                 print("Error: ", file=sys.stderr)
                 print("`{0}` is not a submodule".format(module), file=sys.stderr)
                 print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr)
+#                pass
                 sys.exit(1)
 
     return list(set(l))

src/csf/conversion.irp.f

@@ -38,6 +38,8 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
 
   integer s, bfIcfg
   integer countcsf
+  integer MS
+  MS = elec_alpha_num-elec_beta_num
   countcsf = 0
   phasedet = 1.0d0
   do i = 1,N_configuration
@@ -61,7 +63,24 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
       if (psi_configuration(k,1,i) == 0_bit_kind) cycle
       s = s + popcnt(psi_configuration(k,1,i))
     enddo
-    bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
+
+    ! Test 1
+!    if(iand(MS,1) .EQ. 0) then
+!      bfIcfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
+!    else
+!      bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
+!    endif
+
+!    Test 2
+!    double precision :: binom1, binom2
+!    double precision, external :: logabsgamma
+!    binom1 = dexp(logabsgamma(1.0d0*(s+1))                            &
+!                - logabsgamma(1.0d0*(((s+1)/2)+1))                    &
+!                - logabsgamma(1.0d0*(s-(((s+1)/2))+1)));
+!    binom2 = dexp(logabsgamma(1.0d0*(s+1))                            &
+!                - logabsgamma(1.0d0*((((s+3)/2)+1)+1))                &
+!                - logabsgamma(1.0d0*(s-(((s+3)/2)+1)+1)));
+!    bfIcfg = max(1,nint(binom1 - binom2))
 
     ! perhaps blocking with CFGs of same seniority
     ! can be more efficient

src/csf/sigma_vector.irp.f

@@ -65,7 +65,7 @@
       dimcsfpercfg = 2
     else
       if(iand(MS,1) .EQ. 0) then
-        !dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
+!        dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
         binom1 = dexp(logabsgamma(1.0d0*(i+1))                            &
                     - logabsgamma(1.0d0*((i/2)+1))                        &
                     - logabsgamma(1.0d0*(i-((i/2))+1)));
@@ -74,7 +74,7 @@
                     - logabsgamma(1.0d0*(i-((i/2)+1)+1)));
         dimcsfpercfg = max(1,nint(binom1 - binom2))
       else
-        !dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
+!        dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
         binom1 = dexp(logabsgamma(1.0d0*(i+1))                            &
                     - logabsgamma(1.0d0*(((i+1)/2)+1))                    &
                     - logabsgamma(1.0d0*(i-(((i+1)/2))+1)));

src/determinants/spindeterminants.irp.f

@@ -585,7 +585,7 @@ END_PROVIDER
   enddo
   !$OMP ENDDO
   !$OMP END PARALLEL
-  call i8radix_sort(to_sort, psi_bilinear_matrix_transp_order, N_det,-1)
+  call i8sort(to_sort, psi_bilinear_matrix_transp_order, N_det)
   call iset_order(psi_bilinear_matrix_transp_rows,psi_bilinear_matrix_transp_order,N_det)
   call iset_order(psi_bilinear_matrix_transp_columns,psi_bilinear_matrix_transp_order,N_det)
   !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(l)