Cleaning

src/casscf/test_two_rdm.irp.f

@@ -1,30 +0,0 @@
-program print_two_rdm
-  implicit none
-  integer                        :: i,j,k,l
-  read_wf = .True.
-  TOUCH read_wf
-
-  double precision, parameter    :: thr = 1.d-15
-
-  double precision :: accu,twodm
-  accu = 0.d0
-  do i=1,n_act_orb
-    do j=1,n_act_orb
-      do k=1,n_act_orb
-        do l=1,n_act_orb
-         twodm = coussin_peter_two_rdm_mo(list_act(i),list_act(j),list_act(k),list_act(l))
-            if(dabs(twodm - P0tuvx(i,j,k,l)).gt.thr)then
-             print*,''
-             print*,'sum'
-             write(*,'(3X,4(I2,X),3(F16.13,X))'),  i, j, k, l, twodm,P0tuvx(i,j,k,l),dabs(twodm - P0tuvx(i,j,k,l))
-             print*,''
-            endif
-            accu += dabs(twodm - P0tuvx(i,j,k,l))
-        enddo
-      enddo
-    enddo
-  enddo
-  print*,'accu = ',accu
-  print*,'<accu> ',accu / dble(mo_num**4)
-
-end

src/two_body_rdm/two_rdm.irp.f

@@ -1,29 +1,3 @@
-BEGIN_PROVIDER [double precision, coussin_peter_two_rdm_mo, (mo_num,mo_num,mo_num,mo_num)]
- implicit none
- BEGIN_DOC
- !  coussin_peter_two_rdm_mo(i,j,k,l) = the two rdm that peter wants for his CASSCF 
- END_DOC
- integer :: i,j,k,l, istate
- coussin_peter_two_rdm_mo = 0.d0
- do istate=1,N_states
-  do l = 1, mo_num
-   do k = 1, mo_num
-    do j = 1, mo_num
-     do i = 1, mo_num
-      coussin_peter_two_rdm_mo(i,j,k,l) =            &
-        state_average_weight(istate) *               &
-        ( two_rdm_alpha_beta_mo(i,j,k,l,istate) +    &
-          two_rdm_alpha_alpha_mo(i,j,k,l,istate)+    &
-          two_rdm_beta_beta_mo(i,j,k,l,istate) )
-     enddo
-    enddo 
-   enddo
-  enddo
- enddo
-  
-END_PROVIDER 
-
-
  BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
 &BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
 &BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]