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fixed print in TC

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eginer 2024-03-12 17:45:50 +01:00
parent 28912ce5ca
commit fdc418d72a
2 changed files with 5 additions and 2 deletions
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1
plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f
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@ -91,6 +91,7 @@ subroutine run_stochastic_cipsi
to_select = max(N_states_diag, to_select) to_select = max(N_states_diag, to_select)
E_denom = E_tc ! TC Energy of the current wave function E_denom = E_tc ! TC Energy of the current wave function
print*,'E_tc = ',E_tc
call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err) call pt2_dealloc(pt2_data_err)
call pt2_alloc(pt2_data, N_states) call pt2_alloc(pt2_data, N_states)

6
plugins/local/fci_tc_bi/diagonalize_ci.irp.f
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@ -55,9 +55,11 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
! write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tot/norm,E_tc + rpt2_tot/norm,pt2_minus, pt2_plus ! write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tot/norm,E_tc + rpt2_tot/norm,pt2_minus, pt2_plus
! print*,'*****' ! print*,'*****'
! endif ! endif
! E_tc(k) = eigval_right_tc_bi_orth(k)
! norm(k) = norm_ground_left_right_bi_orth(k)
! enddo ! enddo
do k = 1, N_states
E_tc(k) = eigval_right_tc_bi_orth(k)
norm(k) = norm_ground_left_right_bi_orth(k)
enddo
psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion
psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states) psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)