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https://github.com/LCPQ/quantum_package
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experimental mrcepa0/mrsc2
This commit is contained in:
Yann Garniron
parent
f65aae9538
commit
7f583946c2
1
ocaml/.gitignore
vendored
1
ocaml/.gitignore
vendored
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@ -4,7 +4,6 @@ ezfio.ml
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Git.ml
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Input_auto_generated.ml
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Input_determinants.ml
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Input_foboci.ml
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Input_hartree_fock.ml
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Input_integrals_bielec.ml
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Input_perturbation.ml
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@ -17,13 +17,12 @@ type keyword =
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| Electrons
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| Mo_basis
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| Nuclei
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| Hartree_fock
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| Pseudo
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| Integrals_bielec
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| Perturbation
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| Properties
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| Foboci
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| Determinants
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| Integrals_bielec
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| Pseudo
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| Perturbation
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| Hartree_fock
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| Properties
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;;
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@ -33,13 +32,12 @@ let keyword_to_string = function
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| Electrons -> "Electrons"
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| Mo_basis -> "MO basis"
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| Nuclei -> "Molecule"
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| Hartree_fock -> "Hartree_fock"
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| Pseudo -> "Pseudo"
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| Integrals_bielec -> "Integrals_bielec"
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| Perturbation -> "Perturbation"
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| Properties -> "Properties"
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| Foboci -> "Foboci"
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| Determinants -> "Determinants"
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| Integrals_bielec -> "Integrals_bielec"
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| Pseudo -> "Pseudo"
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| Perturbation -> "Perturbation"
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| Hartree_fock -> "Hartree_fock"
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| Properties -> "Properties"
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;;
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@ -88,20 +86,18 @@ let get s =
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f Ao_basis.(read, to_rst)
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| Determinants_by_hand ->
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f Determinants_by_hand.(read, to_rst)
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| Hartree_fock ->
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f Hartree_fock.(read, to_rst)
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| Pseudo ->
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f Pseudo.(read, to_rst)
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| Integrals_bielec ->
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f Integrals_bielec.(read, to_rst)
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| Perturbation ->
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f Perturbation.(read, to_rst)
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| Properties ->
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f Properties.(read, to_rst)
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| Foboci ->
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f Foboci.(read, to_rst)
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| Determinants ->
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f Determinants.(read, to_rst)
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| Integrals_bielec ->
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f Integrals_bielec.(read, to_rst)
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| Pseudo ->
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f Pseudo.(read, to_rst)
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| Perturbation ->
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f Perturbation.(read, to_rst)
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| Hartree_fock ->
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f Hartree_fock.(read, to_rst)
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| Properties ->
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f Properties.(read, to_rst)
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end
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with
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| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
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@ -139,13 +135,12 @@ let set str s =
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in
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let open Input in
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match s with
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| Hartree_fock -> write Hartree_fock.(of_rst, write) s
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| Pseudo -> write Pseudo.(of_rst, write) s
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| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
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| Perturbation -> write Perturbation.(of_rst, write) s
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| Properties -> write Properties.(of_rst, write) s
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| Foboci -> write Foboci.(of_rst, write) s
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| Determinants -> write Determinants.(of_rst, write) s
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| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
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| Pseudo -> write Pseudo.(of_rst, write) s
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| Perturbation -> write Perturbation.(of_rst, write) s
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| Hartree_fock -> write Hartree_fock.(of_rst, write) s
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| Properties -> write Properties.(of_rst, write) s
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| Electrons -> write Electrons.(of_rst, write) s
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| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
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| Nuclei -> write Nuclei.(of_rst, write) s
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@ -193,13 +188,12 @@ let run check_only ezfio_filename =
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Nuclei ;
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Ao_basis;
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Electrons ;
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Hartree_fock ;
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Pseudo ;
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Integrals_bielec ;
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Perturbation ;
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Properties ;
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Foboci ;
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Determinants ;
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Integrals_bielec ;
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Pseudo ;
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Perturbation ;
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Hartree_fock ;
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Properties ;
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Mo_basis;
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Determinants_by_hand ;
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]
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@ -359,7 +359,6 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
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y, &
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lambda &
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)
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abort_here = abort_all
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end
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@ -1,3 +1,4 @@
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BEGIN_PROVIDER [integer, pert_determinants, (N_states, psi_det_size) ]
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END_PROVIDER
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@ -47,6 +48,7 @@
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endif
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enddo
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endif
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i_pert = 0
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if( i_pert == 1)then
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pert_determinants(k,i) = i_pert
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endif
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@ -110,7 +112,6 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_non_ref,N_states) ]
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&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_ref,N_states) ]
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&BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref,N_det_ref,N_states) ]
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implicit none
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BEGIN_DOC
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! Dressing matrix in N_det basis
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@ -118,7 +119,6 @@ END_PROVIDER
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integer :: i,j,m
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delta_ij = 0.d0
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delta_ii = 0.d0
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call H_apply_mrcc(delta_ij,delta_ii,N_det_ref,N_det_non_ref)
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double precision :: max_delta
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double precision :: accu
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@ -135,6 +135,7 @@ END_PROVIDER
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endif
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enddo
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enddo
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!stop "movais delta"
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print*,''
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print*,''
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print*,'<psi| Delta H |psi> = ',accu
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@ -159,17 +160,6 @@ BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
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h_matrix_dressed(i,j,istate) = h_matrix_all_dets(i,j)
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enddo
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enddo
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!!!!!!!!!!
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do ii = 1, N_det_ref
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do jj = 1, N_det_ref
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i = idx_ref(ii)
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j = idx_ref(jj)
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h_matrix_dressed(i,j,istate) += delta_cas(ii,jj,istate)
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h_matrix_dressed(j,i,istate) += delta_cas(ii,jj,istate)
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end do
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end do
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!!!!!!!!!!!!!
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do ii = 1, N_det_ref
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i =idx_ref(ii)
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h_matrix_dressed(i,i,istate) += delta_ii(ii,istate)
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@ -272,11 +262,14 @@ subroutine diagonalize_CI_dressed
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! eigenstates of the CI matrix
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END_DOC
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integer :: i,j
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double precision, parameter :: speed = 1d0
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do j=1,N_states_diag
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
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psi_coef(i,j) = CI_eigenvectors_dressed(i,j) * speed + psi_coef(i,j) * (1d0 - speed)
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enddo
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enddo
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SOFT_TOUCH psi_coef
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end
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@ -1,30 +1,63 @@
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use bitmasks
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BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_non_ref,N_states) ]
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&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_ref,N_states) ]
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use bitmasks
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implicit none
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! delta_ij(:,:,:) = delta_ij_old(:,:,:)
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! delta_ii(:,:) = delta_ii_old(:,:)
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delta_ij(:,:,:) = delta_mrcepa0_ij(:,:,:)! - delta_sub_ij(:,:,:)
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delta_ii(:,:)= delta_mrcepa0_ii(:,:)! - delta_sub_ii(:,:)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, cepa0_shortcut, (0:N_det_non_ref+1) ]
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&BEGIN_PROVIDER [ integer, det_cepa0_idx, (N_det_non_ref) ]
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&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0_active, (N_det_non_ref) ]
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&BEGIN_PROVIDER [ integer(bit_kind), det_ref_active, (N_det_ref) ]
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&BEGIN_PROVIDER [ integer(bit_kind), active_sorb, (2) ]
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use bitmasks
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implicit none
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integer(bit_kind) :: det_noactive(N_int, 2, N_det_non_ref), active_sorb(2)
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integer(bit_kind) :: det_noactive(N_int, 2, N_det_non_ref), nonactive_sorb(2)
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integer i, II, j, k
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logical, external :: detEq
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print *, "provide cepa0"
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active_sorb = (/b'001100000000', b'001100000000'/)
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active_sorb(:) = 0_8
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nonactive_sorb(:) = not(0_8)
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if(N_det_ref > 1) then
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do i=1, N_det_ref
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active_sorb(1) = ior(psi_ref(1,1,i), active_sorb(1))
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active_sorb(2) = ior(psi_ref(1,2,i), active_sorb(2))
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nonactive_sorb(1) = iand(psi_ref(1,1,i), nonactive_sorb(1))
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nonactive_sorb(2) = iand(psi_ref(1,2,i), nonactive_sorb(2))
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end do
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active_sorb(1) = iand(active_sorb(1), not(nonactive_sorb(1)))
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active_sorb(2) = iand(active_sorb(2), not(nonactive_sorb(2)))
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end if
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do i=1, N_det_non_ref
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det_noactive(1,1,i) = iand(psi_non_ref(1,1,i), not(active_sorb(1)))
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det_noactive(1,2,i) = iand(psi_non_ref(1,2,i), not(active_sorb(2)))
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end do
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call sort_dets_ab(det_noactive, det_cepa0_idx, cepa0_shortcut, N_det_non_ref, N_int)
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! do i=1, N_det_non_ref
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! print "(B30,B30)", det_noactive(1,1,i), det_noactive(1,2,i)
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! end do
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! stop
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do i=1,N_det_ref
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det_ref_active(i) = iand(psi_ref(1,1,i), active_sorb(1))
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det_ref_active(i) = det_ref_active(i) + iand(psi_ref(1,2,i), active_sorb(2)) * 2_8**32_8
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end do
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cepa0_shortcut(0) = 1
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cepa0_shortcut(1) = 1
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det_cepa0_active(1) = iand(psi_non_ref(1,1,det_cepa0_idx(1)), active_sorb(1))
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@ -39,8 +72,8 @@ use bitmasks
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cepa0_shortcut(cepa0_shortcut(0)) = i
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end if
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end do
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cepa0_shortcut(0) += 1
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cepa0_shortcut(cepa0_shortcut(0)) = N_det_non_ref+1
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!cepa0_shortcut(0) += 1
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cepa0_shortcut(cepa0_shortcut(0)+1) = N_det_non_ref+1
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END_PROVIDER
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@ -50,24 +83,22 @@ END_PROVIDER
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use bitmasks
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implicit none
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integer :: i,j,k
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double precision :: Hjk, Hki
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double precision :: Hjk, Hki, Hij, mat(2,2)
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integer i_state
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provide lambda_mrcc
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i_state = 1
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do i=1,N_det_ref
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do j=1,i
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delta_cas(i,j,i_state) = 0d0
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do k=1,N_det_non_ref
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call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
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call i_h_j(psi_ref(1,1,i), psi_non_ref(1,1,k),N_int,Hki)
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call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
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delta_cas(i,j,i_state) += Hjk * Hki * lambda_mrcc(i_state, k)
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end do
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delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
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end do
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end do
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print *, "mrcepa0_cas_dressing", delta_cas(:,:,1)
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END_PROVIDER
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logical function detEq(a,b,Nint)
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@ -88,8 +119,9 @@ end function
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BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_non_ref,N_states) ]
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&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_ref,N_states) ]
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BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ]
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&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii, (N_det_ref,N_states) ]
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use bitmasks
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implicit none
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@ -99,14 +131,14 @@ end function
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double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
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double precision :: contrib
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integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
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integer(bit_kind) :: det_tmp(N_int, 2), made_hole, made_particle
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integer(bit_kind) :: det_tmp(N_int, 2), made_hole, made_particle, myActive
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integer, allocatable :: idx_sorted_bit(:)
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integer, external :: get_index_in_psi_det_sorted_bit
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logical, external :: is_in_wavefunction
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integer :: II, blok
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provide det_cepa0_active
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provide det_cepa0_active delta_cas lambda_mrcc
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if(N_int /= 1) then
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print *, "mrcepa0 experimental N_int==1"
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@ -114,11 +146,11 @@ end function
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end if
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i_state = 1
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delta_ii(:,:) = 0
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delta_ij(:,:,:) = 0
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delta_mrcepa0_ii(:,:) = 0d0
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delta_mrcepa0_ij(:,:,:) = 0d0
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! do i=1,N_det_ref
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! delta_ii(i,i_state) = delta_cas(i,i)
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! delta_ii(i,i_state) = delta_cas(i,i,i_state)
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! end do
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provide mo_bielec_integrals_in_map
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@ -128,53 +160,370 @@ end function
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do i=1,N_det_non_ref
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idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
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enddo
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!sd $OMP PARALLEL DO schedule(dynamic,10) default(firstprivate) shared(delta_ij, delta_ii)
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!- qsd $OMP PARALLEL DO schedule(dynamic,10) default(firstprivate) shared(delta_ij, delta_ii)
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do blok=1,cepa0_shortcut(0)
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do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
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do II=1,N_det_ref
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made_hole = iand(det_cepa0_active(i), xor(det_cepa0_active(i), det_ref_active(II)))
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made_particle = iand(det_ref_active(II), xor(det_cepa0_active(i), det_ref_active(II)))
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if(popcnt(made_hole) + popcnt(made_particle) > 2) cycle
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made_hole = iand(det_ref_active(II), xor(det_cepa0_active(i), det_ref_active(II)))
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made_particle = iand(det_cepa0_active(i), xor(det_cepa0_active(i), det_ref_active(II)))
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call get_excitation_degree(psi_ref(1,1,II),psi_non_ref(1,1,det_cepa0_idx(i)),degree,N_int)
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if (degree > 2 .or. popcnt(made_hole) * popcnt(made_particle) /= degree*2) cycle
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do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
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if(iand(not(active_sorb(1)), xor(psi_non_ref(1,1,det_cepa0_idx(k)), psi_non_ref(1,1,det_cepa0_idx(i)))) /= 0) stop "STOOOP"
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!do k=1,N_det_non_ref
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if(iand(made_hole, det_cepa0_active(k)) /= 0) cycle
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if(iand(made_particle, det_cepa0_active(k)) /= made_particle) cycle
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myActive = xor(det_cepa0_active(k), made_hole)
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myActive = xor(myActive, made_particle)
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if(i==k .and. myActive /= det_ref_active(II)) stop "AAAA"
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!if(i==k) print *, "i=k"
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do J=1,N_det_ref
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if(iand(made_hole, det_ref_active(J)) /= made_hole) cycle
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if(iand(made_particle, det_ref_active(J)) /= 0) cycle
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call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,det_cepa0_idx(k)),N_int,Hki)
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contrib = Hki * lambda_mrcc(i_state, det_cepa0_idx(k)) * delta_cas(II,J,i_state)
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delta_ij(II, det_cepa0_idx(i), i_state) += contrib
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if(det_ref_active(J) /= myActive) cycle
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|
||||
! if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
|
||||
! !qs$OMP CRITICAL
|
||||
! delta_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(det_cepa0_idx(k),i_state)
|
||||
! !dsd$OMP END CRITICAL
|
||||
! endif
|
||||
|
||||
!!!!!
|
||||
call get_excitation_degree(psi_ref(1,1,J),psi_non_ref(1,1,det_cepa0_idx(k)),degree,N_int)
|
||||
if(degree > 2) stop "BBBB"
|
||||
!!!!!!!!!
|
||||
! if(i/=k .and. popcnt(made_hole) /= popcnt(made_particle)) then
|
||||
! print *, "=================", made_hole, made_particle
|
||||
! call debug_det(psi_ref(1,1,II),N_int)
|
||||
! call debug_det(psi_non_ref(1,1,det_cepa0_idx(i)),N_int)
|
||||
! call debug_det(psi_ref(1,1,J),N_int)
|
||||
! call debug_det(psi_non_ref(1,1,det_cepa0_idx(k)),N_int)
|
||||
! print *, "================="
|
||||
! end if
|
||||
|
||||
call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,II),N_int,Hki)
|
||||
|
||||
contrib = Hki * lambda_mrcc(i_state, det_cepa0_idx(k)) * delta_cas(II,J,i_state)
|
||||
delta_mrcepa0_ij(II, det_cepa0_idx(i), i_state) += contrib
|
||||
!
|
||||
if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
|
||||
!-$OMP CRITICAL
|
||||
delta_mrcepa0_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(det_cepa0_idx(k),i_state)
|
||||
!-$OMP END CRITICAL
|
||||
endif
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!qsd $OMP END PARALLEL DO
|
||||
!- qs $OMP END PARALLEL DO
|
||||
!print *, "MMMMMMMMMM ", delta_cas(2,2,i_state) , delta_ii(2,i_state)
|
||||
! do i=1,N_det_ref
|
||||
! delta_cas(i,i,i_state) += delta_ii(i,i_state)
|
||||
! end do
|
||||
|
||||
deallocate(idx_sorted_bit)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_ref,N_det_non_ref,N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, delta_sub_ii, (N_det_ref, N_states) ]
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer :: i_state, i, i_I, J, k, degree, degree2, m, l, deg, ni
|
||||
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
|
||||
logical :: ok
|
||||
double precision :: phase_Ji, phase_Ik, phase_Ii
|
||||
double precision :: contrib, delta_IJk, HJk, HIk, HIl
|
||||
integer, dimension(0:2,2,2) :: exc_Ik, exc_Ji, exc_Ii
|
||||
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
|
||||
integer, allocatable :: idx_sorted_bit(:)
|
||||
integer, external :: get_index_in_psi_det_sorted_bit
|
||||
|
||||
integer :: II, blok
|
||||
|
||||
provide det_cepa0_active delta_cas lambda_mrcc
|
||||
|
||||
if(N_int /= 1) then
|
||||
print *, "mrsc2 experimental N_int==1"
|
||||
stop
|
||||
end if
|
||||
|
||||
i_state = 1
|
||||
delta_sub_ij(:,:,:) = 0d0
|
||||
delta_sub_ii(:,:) = 0d0
|
||||
|
||||
provide mo_bielec_integrals_in_map
|
||||
allocate(idx_sorted_bit(N_det))
|
||||
|
||||
idx_sorted_bit(:) = -1
|
||||
do i=1,N_det_non_ref
|
||||
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
||||
enddo
|
||||
|
||||
!$OMP PARALLEL DO schedule(dynamic,10) default(firstprivate) shared(delta_sub_ij, delta_sub_ii)
|
||||
do i=1,N_det_non_ref
|
||||
if(mod(i,1000) == 0) print "(A,I3,A)", "♫ sloubi", i/1000, " ♪"
|
||||
do J=1,N_det_ref
|
||||
call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_Ji,degree,phase_Ji,N_int)
|
||||
if(degree == -1) cycle
|
||||
|
||||
|
||||
do II=1,N_det_ref
|
||||
call apply_excitation(psi_ref(1,1,II),exc_Ji,det_tmp,ok,N_int)
|
||||
!call get_excitation(psi_ref(1,1,II),psi_non_ref(1,1,i),exc_Ii,degree,phase_Ii,N_int)
|
||||
|
||||
if(.not. ok) cycle
|
||||
l = get_index_in_psi_det_sorted_bit(det_tmp, N_int)
|
||||
if(l == 0) cycle
|
||||
l = idx_sorted_bit(l)
|
||||
|
||||
if(psi_non_ref(1,1,l) /= det_tmp(1,1)) stop "sdf"
|
||||
call i_h_j(psi_ref(1,1,II), det_tmp, N_int, HIl)
|
||||
|
||||
do k=1,N_det_non_ref
|
||||
call get_excitation(psi_ref(1,1,II),psi_non_ref(1,1,k),exc_Ik,degree2,phase_Ik,N_int)
|
||||
|
||||
det_tmp(:,:) = 0_bit_kind
|
||||
det_tmp2(:,:) = 0_bit_kind
|
||||
|
||||
det_tmp(1,1) = iand(xor(HF_bitmask(1,1), psi_non_ref(1,1,k)), not(active_sorb(1)))
|
||||
det_tmp(1,2) = iand(xor(HF_bitmask(1,1), psi_non_ref(1,1,i)), not(active_sorb(1)))
|
||||
ok = (popcnt(det_tmp(1,1)) + popcnt(det_tmp(1,2)) == popcnt(xor(det_tmp(1,1), det_tmp(1,2))))
|
||||
|
||||
det_tmp(1,1) = iand(xor(HF_bitmask(1,2), psi_non_ref(1,2,k)), not(active_sorb(2)))
|
||||
det_tmp(1,2) = iand(xor(HF_bitmask(1,2), psi_non_ref(1,2,i)), not(active_sorb(2)))
|
||||
ok = ok .and. (popcnt(det_tmp(1,1)) + popcnt(det_tmp(1,2)) == popcnt(xor(det_tmp(1,1), det_tmp(1,2))))
|
||||
|
||||
if(ok) cycle
|
||||
|
||||
|
||||
! call decode_exc(exc_Ii,degree,h1_,p1_,h2_,p2_,s1_,s2_)
|
||||
! call decode_exc(exc_Ik,degree2,h1,p1,h2,p2,s1,s2)
|
||||
!
|
||||
!
|
||||
! det_tmp(:,:) = 0_bit_kind
|
||||
! call set_det_bit(det_tmp, p1, s1)
|
||||
! call set_det_bit(det_tmp, h1, s1)
|
||||
! call set_det_bit(det_tmp, p1_, s1_)
|
||||
! call set_det_bit(det_tmp, h1_, s1_)
|
||||
! if(degree == 2) then
|
||||
! call set_det_bit(det_tmp, p2_, s2_)
|
||||
! call set_det_bit(det_tmp, h2_, s2_)
|
||||
! end if
|
||||
! if(degree2 == 2) then
|
||||
! call set_det_bit(det_tmp, p2, s2)
|
||||
! call set_det_bit(det_tmp, h2, s2)
|
||||
! end if
|
||||
! deg = 0
|
||||
! do ni = 1, N_int
|
||||
! deg += popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2))
|
||||
! end do
|
||||
! if(deg == 2*degree2 + 2*degree) cycle
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
! if(degree == -1) cycle
|
||||
call i_h_j(psi_ref(1,1,J), psi_non_ref(1,1,k), N_int, HJk)
|
||||
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,k), N_int, HIk)
|
||||
if(HJk == 0) cycle
|
||||
!assert HIk == 0
|
||||
delta_IJk = HJk * HIk * lambda_mrcc(i_state, k)
|
||||
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
|
||||
if(ok) cycle
|
||||
contrib = delta_IJk * HIl * lambda_mrcc(i_state, l)
|
||||
!$OMP CRITICAL
|
||||
delta_sub_ij(II, i, i_state) += contrib
|
||||
if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
|
||||
delta_sub_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
|
||||
endif
|
||||
!$OMP END CRITICAL
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END PARALLEL DO
|
||||
deallocate(idx_sorted_bit)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine set_det_bit(det, p, s)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer(bit_kind),intent(inout) :: det(N_int, 2)
|
||||
integer, intent(in) :: p, s
|
||||
integer :: ni, pos
|
||||
|
||||
ni = (p-1)/bit_kind_size + 1
|
||||
pos = mod(p-1, bit_kind_size)
|
||||
det(ni,s) = ibset(det(ni,s), pos)
|
||||
implicit none
|
||||
integer(bit_kind),intent(inout) :: det(N_int, 2)
|
||||
integer, intent(in) :: p, s
|
||||
integer :: ni, pos
|
||||
|
||||
ni = (p-1)/bit_kind_size + 1
|
||||
pos = mod(p-1, bit_kind_size)
|
||||
det(ni,s) = ibset(det(ni,s), pos)
|
||||
end subroutine
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, delta_ij_old, (N_det_ref,N_det_non_ref,N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, delta_ii_old, (N_det_ref,N_states) ]
|
||||
implicit none
|
||||
|
||||
integer :: i_state, i, i_I, J, k, degree, degree2, m, l, deg, ni
|
||||
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, x(2), y(2)
|
||||
logical :: ok
|
||||
double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
|
||||
double precision :: contrib
|
||||
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
|
||||
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
|
||||
integer, allocatable :: idx_sorted_bit(:)
|
||||
integer, external :: get_index_in_psi_det_sorted_bit
|
||||
logical, external :: is_in_wavefunction
|
||||
|
||||
delta_ii_old(:,:) = 0
|
||||
delta_ij_old(:,:,:) = 0
|
||||
|
||||
i_state = 1
|
||||
provide mo_bielec_integrals_in_map
|
||||
allocate(idx_sorted_bit(N_det))
|
||||
|
||||
idx_sorted_bit(:) = -1
|
||||
do i=1,N_det_non_ref
|
||||
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
||||
enddo
|
||||
|
||||
!$OMP PARALLEL DO schedule(dynamic,10) default(firstprivate) shared(delta_ij_old, delta_ii_old)
|
||||
do i = 1 , N_det_non_ref
|
||||
if(mod(i,1000) == 0) print *, i, N_det_non_ref
|
||||
do i_I = 1 , N_det_ref
|
||||
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,i),exc_iI,degree2,phase_iI,N_int)
|
||||
if(degree2 == -1) cycle
|
||||
ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
|
||||
|
||||
call decode_exc(exc_iI,degree2,h1,p1,h2,p2,s1,s2)
|
||||
|
||||
call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,i_I),N_int,hIi)
|
||||
diI = hIi * lambda_mrcc(i_state,i)
|
||||
do J = 1 , N_det_ref !!!
|
||||
call get_excitation(psi_ref(1,1,i_I),psi_ref(1,1,J),exc_IJ,degree,phase_IJ,N_int)
|
||||
call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,J),N_int,hJi)
|
||||
delta_JI = hJi * diI
|
||||
do k = 1 , N_det_non_ref
|
||||
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,degree,phase_Ik,N_int)
|
||||
if(degree == -1) cycle
|
||||
|
||||
call decode_exc(exc_Ik,degree,h1_,p1_,h2_,p2_,s1_,s2_)
|
||||
|
||||
|
||||
det_tmp(:,:) = 0_bit_kind
|
||||
det_tmp2(:,:) = 0_bit_kind
|
||||
|
||||
!!!!!!!!!!!!!!!
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
det_tmp(1,1) = iand(xor(HF_bitmask(1,1), psi_non_ref(1,1,k)), not(active_sorb(1)))
|
||||
det_tmp(1,2) = iand(xor(HF_bitmask(1,1), psi_non_ref(1,1,i)), not(active_sorb(1)))
|
||||
ok = (popcnt(det_tmp(1,1)) + popcnt(det_tmp(1,2)) == popcnt(xor(det_tmp(1,1), det_tmp(1,2))))
|
||||
|
||||
det_tmp(1,1) = iand(xor(HF_bitmask(1,2), psi_non_ref(1,2,k)), not(active_sorb(2)))
|
||||
det_tmp(1,2) = iand(xor(HF_bitmask(1,2), psi_non_ref(1,2,i)), not(active_sorb(2)))
|
||||
ok = ok .and. (popcnt(det_tmp(1,1)) + popcnt(det_tmp(1,2)) == popcnt(xor(det_tmp(1,1), det_tmp(1,2))))
|
||||
if(.not. ok) cycle
|
||||
!if(ok) cycle
|
||||
|
||||
!!!!!!!!!!!!!!
|
||||
|
||||
|
||||
|
||||
! call set_det_bit(det_tmp, p1, s1)
|
||||
!
|
||||
! call set_det_bit(det_tmp, p1_, s1_)
|
||||
!
|
||||
! if(degree == 2) then
|
||||
! call set_det_bit(det_tmp, p2_, s2_)
|
||||
!
|
||||
! end if
|
||||
! if(degree2 == 2) then
|
||||
! call set_det_bit(det_tmp, p2, s2)
|
||||
! end if
|
||||
!
|
||||
! x(:) = 0
|
||||
! do ni=1,N_int
|
||||
! x(1) += popcnt(iand(det_tmp(ni, 1), cas_bitmask(ni, 1, 1)))
|
||||
! x(2) += popcnt(iand(det_tmp(ni, 2), cas_bitmask(ni, 2, 1)))
|
||||
! end do
|
||||
!
|
||||
!
|
||||
! !det_tmp(:,:) = 0_bit_kind
|
||||
!
|
||||
! call set_det_bit(det_tmp, h1, s1)
|
||||
! call set_det_bit(det_tmp, h1_, s1_)
|
||||
! if(degree == 2) then
|
||||
! call set_det_bit(det_tmp, h2_, s2_)
|
||||
! end if
|
||||
! if(degree2 == 2) then
|
||||
! call set_det_bit(det_tmp, h2, s2)
|
||||
! end if
|
||||
!
|
||||
! y(1) = -x(1)
|
||||
! y(2) = -x(2)
|
||||
! do ni=1,N_int
|
||||
! y(1) += popcnt(iand(det_tmp(ni, 1), cas_bitmask(ni, 1, 1)))
|
||||
! y(2) += popcnt(iand(det_tmp(ni, 2), cas_bitmask(ni, 2, 1)))
|
||||
! end do
|
||||
!
|
||||
! ! print *, x, y
|
||||
!
|
||||
! if(x(1) * y(1) /= 0) cycle
|
||||
! if(x(2) * y(2) /= 0) cycle
|
||||
!
|
||||
!
|
||||
!
|
||||
! deg = 0
|
||||
! do ni = 1, N_int
|
||||
! deg += popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2))
|
||||
! end do
|
||||
! if(deg /= 2*degree2 + 2*degree) cycle
|
||||
|
||||
|
||||
|
||||
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
|
||||
|
||||
call get_excitation(psi_non_ref(1,1,i), det_tmp, exc_Ik, degree, phase_al, N_int)
|
||||
|
||||
|
||||
if(.not. ok) cycle
|
||||
if(is_in_wavefunction(det_tmp, N_int)) cycle
|
||||
|
||||
|
||||
call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp,ok,N_int)
|
||||
if(.not. ok) cycle
|
||||
|
||||
call get_excitation(psi_ref(1,1,J), det_tmp, exc_Ik, degree, phase_Jl, N_int)
|
||||
|
||||
l = get_index_in_psi_det_sorted_bit(det_tmp, N_int)
|
||||
if(l == 0) cycle
|
||||
l = idx_sorted_bit(get_index_in_psi_det_sorted_bit(det_tmp, N_int))
|
||||
|
||||
if(l ==-1) cycle
|
||||
|
||||
|
||||
call i_h_j(psi_non_ref(1,1,k), psi_ref(1,1,i_I),N_int,HkI)
|
||||
dkI(i_state) = HkI * lambda_mrcc(i_state,k) * phase_Jl * phase_Ik
|
||||
|
||||
|
||||
!$OMP CRITICAL
|
||||
contrib = dkI(i_state) * delta_JI
|
||||
!erro += abs(dkI(i_state) - psi_non_ref_coef(k,i_state) / psi_ref_coef(1,i_state))
|
||||
delta_ij_old(i_I,l,i_state) += contrib
|
||||
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
|
||||
delta_ii_old(i_I,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(k,i_state)
|
||||
endif
|
||||
!$OMP END CRITICAL
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
deallocate(idx_sorted_bit)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
subroutine apply_excitation(det, exc, res, ok, Nint)
|
||||
|
|
|
|||
|
|
@ -55,7 +55,7 @@ subroutine mrcepa0_iterations
|
|||
do i = 1, N_det_ref
|
||||
print*,''
|
||||
print*,'psi_ref_coef(i,1) = ',psi_ref_coef(i,1)
|
||||
print*,'delta_ii(i,1) = ',delta_ii(i,1)
|
||||
print*,'delta_ii(i,1) = ',delta_cas(i,i,1)
|
||||
enddo
|
||||
print*,'------------'
|
||||
enddo
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user