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Code Issues Releases Wiki Activity

Fixed CISD

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This commit is contained in:
Anthony Scemama 2017-11-29 10:06:55 +01:00
parent 8dd2dcb44f
commit 3ac2e2d8c3
2 changed files with 17 additions and 5 deletions
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14
ocaml/qp_set_mo_class.ml
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@ -203,6 +203,18 @@ let set ~core ~inact ~act ~virt ~del =
let get () = let get () =
let data =
match Input.Electrons.read () with
| None -> failwith "Unable to read electrons"
| Some x -> x
in
let elec_alpha_num =
Elec_alpha_number.to_int data.Input.Electrons.elec_alpha_num
and elec_beta_num =
Elec_beta_number.to_int data.Input.Electrons.elec_beta_num
in
let data = let data =
match Input.Mo_basis.read () with match Input.Mo_basis.read () with
| None -> failwith "Unable to read MOs" | None -> failwith "Unable to read MOs"
@ -213,11 +225,13 @@ let get () =
MO_number.to_int data.Input.Mo_basis.mo_tot_num MO_number.to_int data.Input.Mo_basis.mo_tot_num
in in
let n_int = let n_int =
try N_int_number.of_int (Ezfio.get_determinants_n_int ()) try N_int_number.of_int (Ezfio.get_determinants_n_int ())
with _ -> Bitlist.n_int_of_mo_tot_num mo_tot_num with _ -> Bitlist.n_int_of_mo_tot_num mo_tot_num
in in
Printf.printf "Electrons: %d %d\n" elec_alpha_num elec_beta_num;
Printf.printf "MO : %d\n" mo_tot_num; Printf.printf "MO : %d\n" mo_tot_num;
Printf.printf "n_int: %d\n" (N_int_number.to_int n_int); Printf.printf "n_int: %d\n" (N_int_number.to_int n_int);

8
plugins/CISD/cisd.irp.f
View File

@ -13,10 +13,8 @@ program cisd
print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
enddo enddo
call save_wavefunction
call ezfio_set_cisd_energy(CI_energy(1)) call ezfio_set_cisd_energy(CI_energy(1))
! call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int) psi_coef = ci_eigenvectors
! do i = 1, N_states SOFT_TOUCH psi_coef
! print*,'eigvalues(i) = ',eigvalues(i) call save_wavefunction
! enddo
end end