indentation

src/casscf/test_two_rdm.irp.f

@@ -8,11 +8,11 @@ program print_two_rdm
 
   double precision :: accu,twodm
   accu = 0.d0
-  do i=1,mo_num
+  do i=1,n_act_orb
-    do j=1,mo_num
+    do j=1,n_act_orb
-      do k=1,mo_num
+      do k=1,n_act_orb
-        do l=1,mo_num
+        do l=1,n_act_orb
-         twodm = coussin_peter_two_rdm_mo(i,j,k,l,1)
+         twodm = coussin_peter_two_rdm_mo(list_act(i),list_act(j),list_act(k),list_act(l),1)
             if(dabs(twodm - P0tuvx(i,j,k,l)).gt.thr)then
              print*,''
              print*,'sum'

src/two_body_rdm/README.rst

@@ -2,5 +2,7 @@
 two_body_rdm
 ============
 
-Contains the two rdms (aa,bb,ab) stored as plain arrays 
+Contains the two rdms $\alpha\alpha$, $\beta\beta$ and $\alpha\beta$ stored as
+maps, with pysicists notation, consistent with the two-electron integrals in the
+MO basis.
 

src/two_body_rdm/all_2rdm_routines.irp.f

@@ -1,4 +1,3 @@
-
 subroutine all_two_rdm_dm_nstates_openmp(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_0,N_st,sze)
    use bitmasks
    implicit none

src/two_body_rdm/two_rdm.irp.f

@@ -1,17 +1,19 @@
-
 BEGIN_PROVIDER [double precision, coussin_peter_two_rdm_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
   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
+  integer                        :: i,j,k,l, istate
+  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,:) = 0.5d0 * (two_rdm_alpha_beta_mo(i,j,k,l,:) + two_rdm_alpha_beta_mo(i,j,k,l,:)) & 
+            coussin_peter_two_rdm_mo  (i,j,k,l,istate) =             &
-                                         +          two_rdm_alpha_alpha_mo(i,j,k,l,:)                                  &
+                two_rdm_alpha_beta_mo (i,j,k,l,istate) +             &
-                                         +          two_rdm_beta_beta_mo(i,j,k,l,:)         
+                two_rdm_alpha_alpha_mo(i,j,k,l,istate) +             &
+                two_rdm_beta_beta_mo  (i,j,k,l,istate)
+          enddo
         enddo
       enddo
     enddo