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RQC-HU · Dec 15, 2023 · fc0f2b7 · fc0f2b7
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commit fc0f2b7
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Showing 3 changed files with 15 additions and 4 deletions.
diff --git a/src/DMRG_interface.f90 b/src/DMRG_interface.f90
@@ -296,7 +296,6 @@ SUBROUTINE bAmat_interface(sc, bc, isym, indsym) ! Assume C1 molecule, overlap m
         use module_file_manager
 
         Implicit NONE
-# 300
 
         integer ::  iostat
         complex*16, intent(in)  :: sc(:, :)

diff --git a/src/create_E_type_DM.f90 b/src/create_E_type_DM.f90
@@ -853,6 +853,12 @@ subroutine create_E_type_4DM
                                         ! + <0| ai+ ak+ am+ ao+ aj al an ap |0>  4DM
                                         !                 ! S型4DMの足しこみ  +S_4DM(i,k,m,o,j,l,n,p)
 
+                                        if (dmrg_i == 6 .and. dmrg_j == 5 .and. dmrg_k == 4 .and. dmrg_l == 3 &
+                                            .and. dmrg_m == 1 .and. dmrg_n == 4 .and. dmrg_o == 2 .and. dmrg_p == 6) then
+                                            print *, "6  4  1  2  5  3  4  6"
+                                            print *, S_4DM(dmrg_i, dmrg_k, dmrg_m, dmrg_o, dmrg_j, dmrg_l, dmrg_n, dmrg_p)
+                                        end if
+
                                         E_type4DM(act_i, act_j, act_k, act_l, act_m, act_n, act_o, act_p) = &
                                             E_type4DM(act_i, act_j, act_k, act_l, act_m, act_n, act_o, act_p) &
                                             + S_4DM(dmrg_i, dmrg_k, dmrg_m, dmrg_o, dmrg_j, dmrg_l, dmrg_n, dmrg_p)
@@ -1078,9 +1084,15 @@ subroutine create_E_type_4DM
                                         ! print *, 'after - S_2DM act_i, act_j, act_k, act_l,E_type2DM(act_i, act_j, act_k, act_l)'
                                         ! print *, act_i, act_j, act_k, act_l, E_type2DM(act_i, act_j, act_k, act_l)
                                         ! print *, act_i, act_j, act_k, act_l, E_type2DM(act_i, act_j, act_k, act_l)
+                                        if (ABS_E_4DM(act_i, act_j, act_k, act_l, act_m, act_n, act_o, act_p) /= 0) then
+
+                    write (abs_E_4dm_num, '(2e20.10,8I4)') E_4DM_from_CIcoef(act_i, act_j, act_k, act_l, act_m, act_n, act_o, act_p)
+                            write (abs_E_4dm_num, '(2e20.10,8I4)') E_type4DM(act_i, act_j, act_k, act_l, act_m, act_n, act_o, act_p)
 
                           write (abs_E_4dm_num, '(e20.10,8I4)') ABS_E_4DM(act_i, act_j, act_k, act_l, act_m, act_n, act_o, act_p), &
-                                            act_i, act_j, act_k, act_l, act_m, act_n, act_o, act_p
+                                                act_i, act_j, act_k, act_l, act_m, act_n, act_o, act_p
+
+                                        end if
                                         ! if (act_i == 1 .and. act_j == 1 .and. act_k == 1 .and. act_l == 1) then
 
                                         !     print *, 'E_2DM_from_CIcoef(act_i, act_j, act_k, act_l)', E_2DM_from_CIcoef(act_i, act_j, act_k, act_l)

diff --git a/src/r4dcasci_co.f90 b/src/r4dcasci_co.f90
@@ -515,8 +515,8 @@ PROGRAM r4dcasci_co   ! DO CASCI CALC IN THIS PROGRAM!
                                         if (DM4 /= 0.0d+00) write (dmat_unit_nonzero, '(2e20.10,8I4)') &
                                             DM4, i_t, j_t, k_t, l_t, m_t, n_t, o_t, p_t
 
-                                        if (real(DM3) > 1.0d-10) then
-                                           write (dmat_unit_nearlyzero, '(2e20.10,8I4)') DM3, i_t, j_t, k_t, l_t, m_t, n_t, o_t, p_t
+                                        if (real(DM4) > 1.0d-10) then
+                                           write (dmat_unit_nearlyzero, '(2e20.10,8I4)') DM4, i_t, j_t, k_t, l_t, m_t, n_t, o_t, p_t
                                         end if
 
                                         E_4DM_from_CIcoef(i_t, j_t, k_t, l_t, m_t, n_t, o_t, p_t) = DM4