mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-25 05:31:48 +02:00
fixed print in TC
This commit is contained in:
parent
28912ce5ca
commit
fdc418d72a
@ -91,6 +91,7 @@ subroutine run_stochastic_cipsi
|
||||
to_select = max(N_states_diag, to_select)
|
||||
|
||||
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_err)
|
||||
call pt2_alloc(pt2_data, N_states)
|
||||
|
@ -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
|
||||
! print*,'*****'
|
||||
! endif
|
||||
! E_tc(k) = eigval_right_tc_bi_orth(k)
|
||||
! norm(k) = norm_ground_left_right_bi_orth(k)
|
||||
! 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_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)
|
||||
|
Loading…
Reference in New Issue
Block a user