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https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Merge branch 'master' of github.com:LCPQ/quantum_package
This commit is contained in:
commit
de1ba24470
@ -98,11 +98,12 @@ subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_
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PROVIDE ao_bielec_integrals_in_map
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thresh = ao_integrals_threshold
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non_zero_int = 0
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if (ao_overlap_abs(j,l) < thresh) then
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out_val = 0.d0
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return
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endif
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non_zero_int = 0
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do i=1,sze
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!DIR$ FORCEINLINE
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|
@ -6,5 +6,9 @@ from perturbation import perturbations
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s = H_apply("PT2",SingleRef=True)
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s.set_perturbation("epstein_nesbet_sc2_projected")
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print s
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s = H_apply("PT2_en_sc2",SingleRef=True)
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s.set_perturbation("epstein_nesbet_sc2")
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print s
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END_SHELL
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|
@ -1 +1 @@
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AOs BiInts Bitmask CISD SC2 CISD_selected Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
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AOs BiInts Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
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|
4
src/CISD_SC2_selected/cisd_sc2.ezfio_config
Normal file
4
src/CISD_SC2_selected/cisd_sc2.ezfio_config
Normal file
@ -0,0 +1,4 @@
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cisd_sc2_selected
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n_det_max_cisd_sc2 integer
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pt2_max double precision
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do_pt2_end logical
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@ -13,9 +13,25 @@ program cisd_sc2_selected
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pt2 = 1.d0
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perturbation = "epstein_nesbet_sc2_projected"
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E_old(1) = HF_energy
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davidson_threshold = 1.d-6
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davidson_threshold = 1.d-8
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if (N_det > n_det_max_cisd_sc2) then
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call diagonalize_CI_SC2
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call save_wavefunction
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = n_det_max_cisd_sc2
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_SC2_energy
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print *, 'E+PT2 = ', CI_SC2_energy+pt2
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print *, '-----'
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endif
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do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
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do while (N_det < n_det_max_cisd_sc2.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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print*,'----'
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print*,''
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call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
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@ -37,37 +53,43 @@ program cisd_sc2_selected
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exit
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endif
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enddo
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pt2 = 0.d0
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call H_apply_PT2(pt2, norm_pert, H_pert_diag, N_st)
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N_det = min(n_det_max_cisd_sc2,N_det)
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touch N_det psi_det psi_coef
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davidson_threshold = 1.d-10
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touch davidson_threshold davidson_criterion
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do i = 1, N_st
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max = 0.d0
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print*,''
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print*,'-------------'
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print*,'for state ',i
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print*,''
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do k = 1, N_det
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if(dabs(psi_coef(k,i)).gt.max)then
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max = dabs(psi_coef(k,i))
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imax = k
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endif
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enddo
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double precision :: max
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integer :: imax
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print *, 'PT2(SC2) = ', pt2(i)
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print *, 'E(SC2) = ', CI_SC2_energy(i)
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print *, 'E_before(SC2)+PT2(SC2) = ', (CI_SC2_energy(i)+pt2(i))
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if(i==1)then
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print *, 'E(SC2)+PT2(projctd)SC2 = ', (CI_SC2_energy(i)+H_pert_diag(i))
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endif
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print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i))
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call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
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print*,'degree of excitation of such determinant : ',degree
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call diagonalize_CI_SC2
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pt2 = 0.d0
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if(do_pt2_end)then
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threshold_selectors = 1.d0
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call H_apply_PT2(pt2, norm_pert, H_pert_diag, N_st)
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do i = 1, N_st
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max = 0.d0
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enddo
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print*,''
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print*,'-------------'
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print*,'for state ',i
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print*,''
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print*,'N_det = ',N_det
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do k = 1, N_det
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if(dabs(psi_coef(k,i)).gt.max)then
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max = dabs(psi_coef(k,i))
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imax = k
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endif
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enddo
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double precision :: max
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integer :: imax
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print *, 'PT2(SC2) = ', pt2(i)
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print *, 'E(SC2) = ', CI_SC2_energy(i)
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print *, 'E_before(SC2)+PT2(SC2) = ', CI_SC2_energy(i)+pt2(i)
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print *, 'E_before(SC2)+PT2(SC2)_new = ', CI_SC2_energy(i)+pt2(i)*(1.d0+norm_pert)
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print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i))
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call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
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print*,'degree of excitation of such determinant : ',degree
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enddo
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print*,'coucou'
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endif
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call save_wavefunction
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deallocate(pt2,norm_pert,H_pert_diag)
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end
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|
51
src/CISD_SC2_selected/options.irp.f
Normal file
51
src/CISD_SC2_selected/options.irp.f
Normal file
@ -0,0 +1,51 @@
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BEGIN_PROVIDER [ integer, n_det_max_cisd_sc2 ]
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implicit none
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BEGIN_DOC
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! Get n_det_max_cisd_sc2 from EZFIO file
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END_DOC
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logical :: has_n_det_max_cisd_sc2
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PROVIDE ezfio_filename
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call ezfio_has_cisd_sc2_selected_n_det_max_cisd_sc2(has_n_det_max_cisd_sc2)
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if (has_n_det_max_cisd_sc2) then
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call ezfio_get_cisd_sc2_selected_n_det_max_cisd_sc2(n_det_max_cisd_sc2)
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else
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n_det_max_cisd_sc2 = 1000
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call ezfio_set_cisd_sc2_selected_n_det_max_cisd_sc2(n_det_max_cisd_sc2)
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endif
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print*,'n_det_max_cisd_sc2 = ',n_det_max_cisd_sc2
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END_PROVIDER
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BEGIN_PROVIDER [ double precision , pt2_max ]
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implicit none
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BEGIN_DOC
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! Get pt2_max from EZFIO file
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END_DOC
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logical :: has_pt2_max
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PROVIDE ezfio_filename
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call ezfio_has_cisd_sc2_selected_pt2_max(has_pt2_max)
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if (has_pt2_max) then
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call ezfio_get_cisd_sc2_selected_pt2_max(pt2_max)
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else
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pt2_max = 1.d-3
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call ezfio_set_cisd_sc2_selected_pt2_max(pt2_max)
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endif
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print*,'pt2_max = ',pt2_max
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END_PROVIDER
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BEGIN_PROVIDER [ logical, do_pt2_end ]
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implicit none
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BEGIN_DOC
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! Get do_pt2_end from EZFIO file
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END_DOC
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logical :: has_do_pt2_end
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PROVIDE ezfio_filename
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call ezfio_has_cisd_sc2_selected_do_pt2_end(has_do_pt2_end)
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if (has_do_pt2_end) then
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call ezfio_get_cisd_sc2_selected_do_pt2_end(do_pt2_end)
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else
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do_pt2_end = .True.
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call ezfio_set_cisd_sc2_selected_do_pt2_end(do_pt2_end)
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endif
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print*,'do_pt2_end = ',do_pt2_end
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END_PROVIDER
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|
@ -33,6 +33,7 @@ END_PROVIDER
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do j=1,N_states
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do i=1,N_det
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! CI_SC2_eigenvectors(i,j) = psi_coef(i,j)
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CI_SC2_eigenvectors(i,j) = CI_eigenvectors(i,j)
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enddo
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CI_SC2_electronic_energy(j) = CI_electronic_energy(j)
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|
@ -571,6 +571,61 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx
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end
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subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_repeat)
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use bitmasks
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BEGIN_DOC
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! <key|H|psi> for the various Nstate
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!
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! returns in addition
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!
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! the array of the index of the non connected determinants to key1
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!
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! in order to know what double excitation can be repeated on key1
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!
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! idx_repeat(0) is the number of determinants that can be used
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!
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! to repeat the excitations
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END_DOC
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implicit none
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integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
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integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
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integer(bit_kind), intent(in) :: key(Nint,2)
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double precision, intent(in) :: coef(Ndet_max,Nstate)
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double precision, intent(out) :: i_H_psi_array(Nstate)
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integer , intent(out) :: idx_repeat(0:Ndet)
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integer :: i, ii,j
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double precision :: phase
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integer :: exc(0:2,2,2)
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double precision :: hij
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integer :: idx(0:Ndet)
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ASSERT (Nint > 0)
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ASSERT (N_int == Nint)
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ASSERT (Nstate > 0)
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ASSERT (Ndet > 0)
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ASSERT (Ndet_max >= Ndet)
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i_H_psi_array = 0.d0
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call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
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print*,'--------'
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do ii=1,idx(0)
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print*,'--'
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i = idx(ii)
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!DEC$ FORCEINLINE
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call i_H_j(keys(1,1,i),key,Nint,hij)
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if (i==1)then
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print*,'i==1 !!'
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endif
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print*,coef(i,1) * hij,coef(i,1),hij
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do j = 1, Nstate
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i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
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enddo
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print*,i_H_psi_array(1)
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||||
enddo
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||||
print*,'------'
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
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use bitmasks
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||||
|
@ -35,28 +35,25 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
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integer :: i,j,degree,l
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double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j,h,delta_E
|
||||
double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
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||||
|
||||
ASSERT (Nint == N_int)
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||||
ASSERT (Nint > 0)
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|
||||
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
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accu_e_corr = 0.d0
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||||
!$IVDEP
|
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do i = 1, idx_repeat(0)
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accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
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enddo
|
||||
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
|
||||
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
|
||||
delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
|
||||
|
||||
delta_E = (CI_SC2_electronic_energy(1) - h)
|
||||
delta_E = 1.d0/delta_E
|
||||
|
||||
c_pert(1) = i_H_psi_array(1) * delta_E
|
||||
c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
|
||||
e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
|
||||
|
||||
do i =2,N_st
|
||||
H_pert_diag(i) = h
|
||||
! if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
|
||||
! c_pert(i) = -1.d0
|
||||
! e_2_pert(i) = -2.d0
|
||||
! else if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
|
||||
if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
|
||||
c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
|
||||
e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
|
||||
@ -67,17 +64,16 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
|
||||
enddo
|
||||
|
||||
degree = popcnt(xor( ref_bitmask(1,1), det_pert(1,1))) + &
|
||||
popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
|
||||
popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
|
||||
!DEC$ NOUNROLL
|
||||
do l=2,Nint
|
||||
degree = degree+ popcnt(xor( ref_bitmask(l,1), det_pert(l,1))) + &
|
||||
popcnt(xor( ref_bitmask(l,2), det_pert(l,2)))
|
||||
popcnt(xor( ref_bitmask(l,2), det_pert(l,2)))
|
||||
enddo
|
||||
if(degree==4)then
|
||||
! <psi|delta_H|psi>
|
||||
call i_H_j(ref_bitmask,det_pert,Nint,h0j)
|
||||
H_pert_diag(1) = c_pert(1) * h0j/coef_hf_selector
|
||||
e_2_pert_fonda = H_pert_diag(1)
|
||||
H_pert_diag(1) = e_2_pert(1)
|
||||
e_2_pert_fonda = H_pert_diag(1)
|
||||
do i = 1, N_st
|
||||
do j = 1, idx_repeat(0)
|
||||
e_2_pert(i) += e_2_pert_fonda * psi_selectors_coef(idx_repeat(j),i) * psi_selectors_coef(idx_repeat(j),i)
|
||||
@ -115,3 +111,46 @@ double precision function repeat_all_e_corr(key_in)
|
||||
repeat_all_e_corr = accu
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine pt2_epstein_nesbet_sc2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint,ndet,N_st
|
||||
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
||||
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
|
||||
double precision :: i_H_psi_array(N_st)
|
||||
|
||||
BEGIN_DOC
|
||||
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
!
|
||||
! for the various N_st states, but with the CISD_SC2 energies and coefficients
|
||||
!
|
||||
! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
|
||||
!
|
||||
! e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
|
||||
!
|
||||
END_DOC
|
||||
|
||||
integer :: i,j
|
||||
double precision :: diag_H_mat_elem, h
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (Nint > 0)
|
||||
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||
h = diag_H_mat_elem(det_pert,Nint)
|
||||
do i =1,N_st
|
||||
if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
|
||||
c_pert(i) = -1.d0
|
||||
e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
|
||||
else if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
|
||||
c_pert(i) = i_H_psi_array(i) / (CI_SC2_electronic_energy(i) - h)
|
||||
H_pert_diag(i) = h*c_pert(i)*c_pert(i)
|
||||
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
|
||||
else
|
||||
c_pert(i) = -1.d0
|
||||
e_2_pert(i) = -dabs(i_H_psi_array(i))
|
||||
H_pert_diag(i) = h
|
||||
endif
|
||||
enddo
|
||||
|
||||
end
|
||||
|
@ -1 +0,0 @@
|
||||
AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output SingleRefMethod Utils Selectors_full
|
@ -1,37 +0,0 @@
|
||||
===============
|
||||
CISD_SC2 Module
|
||||
===============
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/cisd_SC2.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
|
@ -1,14 +0,0 @@
|
||||
program cisd
|
||||
implicit none
|
||||
integer :: i
|
||||
|
||||
print *, ' HF = ', HF_energy
|
||||
print *, 'N_states = ', N_states
|
||||
call H_apply_cisd
|
||||
print *, 'N_det = ', N_det
|
||||
do i = 1,N_states
|
||||
print *, 'energy = ',CI_SC2_energy(i)
|
||||
print *, 'E_corr = ',CI_SC2_electronic_energy(i) - ref_bitmask_energy
|
||||
enddo
|
||||
|
||||
end
|
@ -25,7 +25,13 @@ use bitmasks
|
||||
enddo
|
||||
END_PROVIDER
|
||||
BEGIN_PROVIDER[double precision, coef_hf_selector]
|
||||
&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf]
|
||||
&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf_squared]
|
||||
&BEGIN_PROVIDER[double precision, E_corr_per_selectors, (N_det_selectors)]
|
||||
&BEGIN_PROVIDER[double precision, i_H_HF_per_selectors, (N_det_selectors)]
|
||||
&BEGIN_PROVIDER[double precision, Delta_E_per_selector, (N_det_selectors)]
|
||||
&BEGIN_PROVIDER[double precision, E_corr_double_only ]
|
||||
&BEGIN_PROVIDER[double precision, E_corr_second_order ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
@ -39,25 +45,33 @@ END_PROVIDER
|
||||
! coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
END_DOC
|
||||
integer :: i,degree
|
||||
double precision :: hij,inv_selectors_coef_hf
|
||||
double precision :: hij,diag_H_mat_elem
|
||||
E_corr_double_only = 0.d0
|
||||
E_corr_second_order = 0.d0
|
||||
do i = 1, N_det_selectors
|
||||
if(exc_degree_per_selectors(i)==2)then
|
||||
call i_H_j(ref_bitmask,psi_selectors(1,1,i),N_int,hij)
|
||||
i_H_HF_per_selectors(i) = hij
|
||||
E_corr_per_selectors(i) = psi_selectors_coef(i,1) * hij
|
||||
E_corr_double_only += E_corr_per_selectors(i)
|
||||
E_corr_second_order += hij * hij /(ref_bitmask_energy - diag_H_mat_elem(psi_selectors(1,1,i),N_int))
|
||||
elseif(exc_degree_per_selectors(i) == 0)then
|
||||
coef_hf_selector = psi_selectors_coef(i,1)
|
||||
E_corr_per_selectors(i) = -1000.d0
|
||||
Delta_E_per_selector(i) = 0.d0
|
||||
else
|
||||
E_corr_per_selectors(i) = -1000.d0
|
||||
endif
|
||||
enddo
|
||||
if (dabs(coef_hf_selector) > 1.d-8) then
|
||||
inv_selectors_coef_hf = 1.d0/coef_hf_selector
|
||||
inv_selectors_coef_hf_squared = inv_selectors_coef_hf * inv_selectors_coef_hf
|
||||
else
|
||||
inv_selectors_coef_hf = 0.d0
|
||||
inv_selectors_coef_hf_squared = 0.d0
|
||||
endif
|
||||
do i = 1,n_double_selectors
|
||||
E_corr_per_selectors(double_index_selectors(i)) *=inv_selectors_coef_hf
|
||||
enddo
|
||||
|
||||
E_corr_double_only = E_corr_double_only * inv_selectors_coef_hf
|
||||
END_PROVIDER
|
||||
|
Loading…
Reference in New Issue
Block a user