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Removed debug allocate.
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@ -112,7 +112,6 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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double precision, allocatable :: U(:,:), U_csf(:,:), overlap(:,:)
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double precision, allocatable :: tmpU(:,:), tmpW(:,:)
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double precision, pointer :: W(:,:), W_csf(:,:)
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double precision, pointer :: W2(:,:), U2(:,:)
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logical :: disk_based
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double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
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@ -235,13 +234,11 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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call c_f_pointer(ptr_w, W_csf, (/sze_csf,N_st_diag*itermax/))
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else
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allocate(W(sze,N_st_diag),W_csf(sze_csf,N_st_diag*itermax))
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allocate(W2(sze,N_st_diag))
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endif
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allocate( &
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! Large
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U(sze,N_st_diag), &
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U2(sze,N_st_diag), &
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U_csf(sze_csf,N_st_diag*itermax), &
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! Small
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@ -327,10 +324,6 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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tmpU(kk,ii) = U_csf(ii,shift+kk)
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enddo
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enddo
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!do j=1,1
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! print *,"====> J=",j
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!tmpU=0.0d0
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!tmpU(1,j)=1.0d0
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call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
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do kk=1,N_st_diag
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do ii=1,sze_csf
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@ -338,20 +331,6 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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enddo
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enddo
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!U_csf=0.0d0
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!U_csf(j,1)=1.0d0
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!call convertWFfromCSFtoDET(N_st_diag,U_csf(1,1),U(1,1))
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!call H_u_0_nstates_openmp(U2,U,N_st_diag,sze)
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!call convertWFfromDETtoCSF(N_st_diag,U2(1,1),W2(1,1))
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!print *," w2=",W2(j,1)
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!do i=1,sze_csf
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! print *, " i=",i,"qp=",W2(i,1)," my=",W_csf(i,1),dabs(dabs(W2(i,1))-dabs(W_csf(i,1)))
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! if(dabs(dabs(W2(i,1))-dabs(W_csf(i,1))) .ge. 1.0e-10)then
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! print *," somo=",psi_configuration(1,1,i)," domo=",psi_configuration(1,2,i)
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! endif
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!end do
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!end do
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!stop
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deallocate(tmpW)
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deallocate(tmpU)
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endif
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