FIxed bug in CSF

src/becke_numerical_grid/grid_becke_vector.irp.f

@@ -58,3 +58,17 @@ END_PROVIDER
   enddo
 
 END_PROVIDER
+
+BEGIN_PROVIDER [double precision, final_grid_points_transp, (n_points_final_grid,3)]
+  implicit none
+  BEGIN_DOC
+! Transposed final_grid_points
+  END_DOC
+
+  integer :: i,j
+  do j=1,3
+    do i=1,n_points_final_grid
+      final_grid_points_transp(i,j) = final_grid_points(j,i)
+    enddo
+  enddo
+END_PROVIDER

src/csf/conversion.irp.f

@@ -65,22 +65,11 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
     enddo
 
     ! Test 1
-!    if(iand(MS,1) .EQ. 0) then
+    if(iand(MS,1) .EQ. 0) then
-!      bfIcfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
+      bfIcfg = max(1,nint((binom(s,s/2)-binom(s,s/2+1))))
-!    else
+    else
-!      bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
+      bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
-!    endif
+    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

@@ -65,23 +65,9 @@
       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)));
-        binom2 = dexp(logabsgamma(1.0d0*(i+1))                            &
-                    - logabsgamma(1.0d0*(((i/2)+1)+1))                    &
-                    - 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)));
-        binom2 = dexp(logabsgamma(1.0d0*(i+1))                            &
-                    - logabsgamma(1.0d0*((((i+3)/2)+1)+1))                &
-                    - logabsgamma(1.0d0*(i-(((i+3)/2)+1)+1)));
-        dimcsfpercfg = max(1,nint(binom1 - binom2))
       endif
     endif
     n_CSF += ncfg * dimcsfpercfg

src/davidson/diagonalize_ci.irp.f

@@ -3,6 +3,7 @@ BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
   BEGIN_DOC
   ! :c:data:`n_states` lowest eigenvalues of the |CI| matrix
   END_DOC
+  PROVIDE distributed_davidson
 
   integer                        :: j
   character*(8)                  :: st
@@ -246,6 +247,7 @@ subroutine diagonalize_CI
 !  eigenstates of the |CI| matrix.
   END_DOC
   integer                        :: i,j
+  PROVIDE distributed_davidson
   do j=1,N_states
     do i=1,N_det
       psi_coef(i,j) = CI_eigenvectors(i,j)

src/utils/sort.irp.f

@@ -356,7 +356,8 @@ BEGIN_TEMPLATE
   if ( isize < 32) then
     call insertion_$Xsort(x,iorder,isize)
   else
-    call $Xradix_sort(x,iorder,isize,-1)
+!    call $Xradix_sort(x,iorder,isize,-1)
+    call quick_$Xsort(x,iorder,isize)
   endif
  end subroutine $Xsort
 
@@ -450,7 +451,8 @@ BEGIN_TEMPLATE
   if ( isize < 32) then
     call insertion_$Xsort(x,iorder,isize)
   else
-    call $Xradix_sort(x,iorder,isize,-1)
+!    call $Xradix_sort(x,iorder,isize,-1)
+    call quick_$Xsort(x,iorder,isize)
   endif
  end subroutine $Xsort