mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-16 17:28:32 +02:00
diagonalization before starting tc cisd(SC)2
This commit is contained in:
parent
71104f081e
commit
e2fe9169c1
@ -9,7 +9,9 @@
|
|||||||
allocate(leigvec_tc_bi_orth_tmp(N_det,N_det),reigvec_tc_bi_orth_tmp(N_det,N_det),eigval_right_tmp(N_det))
|
allocate(leigvec_tc_bi_orth_tmp(N_det,N_det),reigvec_tc_bi_orth_tmp(N_det,N_det),eigval_right_tmp(N_det))
|
||||||
allocate(e_corr_dets(N_det),h0j(N_det),h_sc2(N_det,N_det),dressing_dets(N_det))
|
allocate(e_corr_dets(N_det),h0j(N_det),h_sc2(N_det,N_det),dressing_dets(N_det))
|
||||||
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag),eigval_tmp(N_states))
|
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag),eigval_tmp(N_states))
|
||||||
|
dressing_dets = 0.d0
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
|
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
|
||||||
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
|
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
|
||||||
if(degree == 1 .or. degree == 2)then
|
if(degree == 1 .or. degree == 2)then
|
||||||
call htilde_mu_mat_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,h0j(i))
|
call htilde_mu_mat_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,h0j(i))
|
||||||
@ -18,16 +20,20 @@
|
|||||||
reigvec_tc_bi_orth_tmp = 0.d0
|
reigvec_tc_bi_orth_tmp = 0.d0
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
reigvec_tc_bi_orth_tmp(i,1) = psi_r_coef_bi_ortho(i,1)
|
reigvec_tc_bi_orth_tmp(i,1) = psi_r_coef_bi_ortho(i,1)
|
||||||
|
enddo
|
||||||
|
vec_tmp = 0.d0
|
||||||
|
do istate = 1, N_states
|
||||||
|
vec_tmp(:,istate) = reigvec_tc_bi_orth_tmp(:,istate)
|
||||||
|
enddo
|
||||||
|
do istate = N_states+1, n_states_diag
|
||||||
|
vec_tmp(istate,istate) = 1.d0
|
||||||
|
enddo
|
||||||
|
print*,'Diagonalizing the TC CISD '
|
||||||
|
call davidson_general_diag_dressed_ext_rout_nonsym_b1space(vec_tmp, H_jj, dressing_dets,eigval_tmp, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav)
|
||||||
|
do i = 1, N_det
|
||||||
e_corr_dets(i) = reigvec_tc_bi_orth_tmp(i,1) * h0j(i)/reigvec_tc_bi_orth_tmp(1,1)
|
e_corr_dets(i) = reigvec_tc_bi_orth_tmp(i,1) * h0j(i)/reigvec_tc_bi_orth_tmp(1,1)
|
||||||
enddo
|
enddo
|
||||||
call htc_bi_ortho_calc_tdav(vec_tmp(1,1),reigvec_tc_bi_orth_tmp(1,1), n_states_diag, N_det)
|
E_before = eigval_tmp(1)
|
||||||
E_before = 0.d0
|
|
||||||
accu = 0.d0
|
|
||||||
do i = 1, N_det
|
|
||||||
E_before = psi_l_coef_bi_ortho(i,1) * vec_tmp(i,1)
|
|
||||||
accu += psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(i,1)
|
|
||||||
enddo
|
|
||||||
E_before = E_before/accu
|
|
||||||
print*,'Starting from ',E_before
|
print*,'Starting from ',E_before
|
||||||
|
|
||||||
e_current = 10.d0
|
e_current = 10.d0
|
||||||
@ -38,9 +44,6 @@
|
|||||||
external htc_bi_ortho_calc_tdav
|
external htc_bi_ortho_calc_tdav
|
||||||
external htcdag_bi_ortho_calc_tdav
|
external htcdag_bi_ortho_calc_tdav
|
||||||
logical :: converged
|
logical :: converged
|
||||||
do i = 1, N_det
|
|
||||||
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
|
|
||||||
enddo
|
|
||||||
do while (dabs(E_before-E_current).gt.thr)
|
do while (dabs(E_before-E_current).gt.thr)
|
||||||
it += 1
|
it += 1
|
||||||
E_before = E_current
|
E_before = E_current
|
||||||
|
Loading…
Reference in New Issue
Block a user