Merge branch 'dev' into csf_verified

src/cisd/cisd.irp.f

@@ -47,6 +47,37 @@ program cisd
   PROVIDE N_states
   read_wf = .False.
   SOFT_TOUCH read_wf
+
+  integer :: i,k
+
+  if(pseudo_sym)then
+   call H_apply_cisd_sym
+  else
+   call H_apply_cisd
+  endif
+  double precision :: r1, r2
+  double precision, allocatable :: U_csf(:,:)
+
+  allocate(U_csf(N_csf,N_states))
+  U_csf = 0.d0
+  U_csf(1,1) = 1.d0
+  do k=2,N_states
+    do i=1,N_csf
+        call random_number(r1)
+        call random_number(r2)
+        r1 = dsqrt(-2.d0*dlog(r1))
+        r2 = dacos(-1.d0)*2.d0*r2
+        U_csf(i,k) = r1*dcos(r2)
+    enddo
+    U_csf(k,k) = U_csf(k,k) +100.d0
+  enddo
+  do k=1,N_states
+    call normalize(U_csf(1,k),N_csf)
+  enddo
+  call convertWFfromCSFtoDET(N_states,U_csf(1,1),psi_coef(1,1))
+  deallocate(U_csf)
+  SOFT_TOUCH psi_coef
+
   call run
 end
 
@@ -56,13 +87,7 @@ subroutine run
   double precision               :: cisdq(N_states), delta_e
   double precision,external      :: diag_h_mat_elem
 
-  if(pseudo_sym)then
-   call H_apply_cisd_sym
-  else
-   call H_apply_cisd
-  endif
   psi_coef = ci_eigenvectors
-  SOFT_TOUCH psi_coef
   call save_wavefunction_truncated(save_threshold)
   call ezfio_set_cisd_energy(CI_energy)
 

src/davidson/diagonalization_hcsf_dressed.irp.f

@@ -124,7 +124,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
     stop -1
   endif
 
-  itermax = max(2,min(davidson_sze_max, sze/N_st_diag))+1
+  itermax = max(2,min(davidson_sze_max, sze_csf/N_st_diag))+1
   itertot = 0
 
   if (state_following) then
@@ -263,34 +263,20 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
   ! ===================
 
   converged = .False.
-
+  call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),U_csf(1,1))
-  kk=1
   do k=N_st+1,N_st_diag
-    do i=1,sze
+    do i=1,sze_csf
         call random_number(r1)
         call random_number(r2)
         r1 = dsqrt(-2.d0*dlog(r1))
         r2 = dtwo_pi*r2
-        u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
+        U_csf(i,k) = r1*dcos(r2) * u_csf(i,k-N_st)
     enddo
-    do while(POPCNT(AND(psi_det(1,1,kk),psi_det(1,2,kk))) .ne. 3)
+    U_csf(k,k) = u_csf(k,k) + 10.d0
-      kk=kk+1
-    end do
-    u_in(kk,k) = u_in(kk,k) + 10.d0
-    kk=kk+1
   enddo
   do k=1,N_st_diag
-    call normalize(u_in(1,k),sze)
+    call normalize(U_csf(1,k),sze_csf)
   enddo
-
-  do k=1,N_st_diag
-    do i=1,sze
-      U(i,k) = u_in(i,k)
-    enddo
-  enddo
-
-  ! Make random verctors eigenstates of S2
-  call convertWFfromDETtoCSF(N_st_diag,U(1,1),U_csf(1,1))
   call convertWFfromCSFtoDET(N_st_diag,U_csf(1,1),U(1,1))
 
   do while (.not.converged)

src/determinants/determinants.irp.f

@@ -77,7 +77,7 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
   END_DOC
   PROVIDE ezfio_filename
   logical                        :: exists
-  psi_det_size = 1
+  psi_det_size = N_states
   PROVIDE mpi_master
   if (read_wf) then
     if (mpi_master) then
@@ -85,7 +85,7 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
       if (exists) then
         call ezfio_get_determinants_n_det(psi_det_size)
       else
-        psi_det_size = 1
+        psi_det_size = N_states
       endif
       call write_int(6,psi_det_size,'Dimension of the psi arrays')
     endif