Fixed CISD

plugins/CISD/H_apply.irp.f

@@ -3,7 +3,9 @@
 
 BEGIN_SHELL [ /usr/bin/env python2 ]
 from generate_h_apply import H_apply
-H = H_apply("cisd")
+H = H_apply("cisd",do_double_exc=True)
+print H
+H = H_apply("cis",do_double_exc=False)
 print H
 END_SHELL
 

plugins/CISD/cisd.irp.f

@@ -1,20 +1,22 @@
-program cisd
+program cis
+  implicit none
+  read_wf = .False.
+  SOFT_TOUCH read_wf
+  call run
+end
+
+subroutine run
   implicit none
   integer :: i
 
-  print *,   'HF      = ', HF_energy
-  print *,  'N_states = ', N_states
-  N_det = 1
-  touch psi_det psi_coef N_det
   call H_apply_cisd
   print *,  'N_det = ', N_det
   do i = 1,N_states
    print *,  'energy  = ',CI_energy(i) 
    print *,  'E_corr  = ',CI_electronic_energy(i) - ref_bitmask_energy
   enddo
-
-  call ezfio_set_cisd_energy(CI_energy(1))
   psi_coef = ci_eigenvectors
   SOFT_TOUCH psi_coef
   call save_wavefunction
+
 end

plugins/mrcepa0/save_mrcc_wavefunction.irp.f

@@ -26,13 +26,13 @@ subroutine run1
   !$OMP PARALLEL DO DEFAULT(SHARED) &
   !$OMP PRIVATE(k,c_alpha) SCHEDULE(static,64)
   do k=1,N_det
-    if (maxval(abs(psi_coef(k,1:N_states))) == 0.d0) then
+!    if (maxval(abs(psi_coef(k,1:N_states))) == 0.d0) then
       if (iand(k,1023) == 0) then
         print *,  k, '/', N_det
       endif
       call get_cc_coef(psi_det(1,1,k), c_alpha)
       psi_coef(k,1:N_states) = c_alpha(1:N_states)
-    endif
+!    endif
   enddo
   !$OMP END PARALLEL DO
   SOFT_TOUCH psi_coef
@@ -46,12 +46,12 @@ subroutine run2
 
   psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted(1:N_int,1:2,1:N_det)
   psi_coef(1:N_det,1:N_states) = psi_coef_sorted(1:N_det,1:N_states)
-  do k=N_det,1,-1
-    if (maxval(abs(psi_coef(k,1:N_states))) > 0.d0) then
-      exit
-    endif
-  enddo
-  N_det = k
+!  do k=N_det,1,-1
+!    if (maxval(abs(psi_coef(k,1:N_states))) > 0.d0) then
+!      exit
+!    endif
+!  enddo
+!  N_det = k
   SOFT_TOUCH N_det psi_coef psi_det
   call save_wavefunction
 end