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https://github.com/LCPQ/quantum_package
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Introduces full_ci_dressed
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@ -30,25 +30,8 @@ s.unset_openmp()
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print s
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s = H_apply("select_mono_delta_rho")
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s.unset_double_excitations()
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s.set_selection_pt2("delta_rho_one_point")
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s.unset_openmp()
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print s
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s = H_apply("pt2_mono_delta_rho")
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s.unset_double_excitations()
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s.set_perturbation("delta_rho_one_point")
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s.unset_openmp()
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print s
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s = H_apply("select_mono_di_delta_rho")
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s.set_selection_pt2("delta_rho_one_point")
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s.unset_openmp()
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print s
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s = H_apply("pt2_mono_di_delta_rho")
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s.set_perturbation("delta_rho_one_point")
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s = H_apply_zmq("FCI_PT2_dressed")
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s.set_perturbation_dressed("epstein_nesbet_2x2")
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s.unset_openmp()
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print s
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@ -30,7 +30,7 @@ END_PROVIDER
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! Hartree-Fock determinant
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END_DOC
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integer :: i, k
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do i=1,N_det
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do i=1,N_det_generators
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_det_sorted(k,1,i)
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psi_det_generators(k,2,i) = psi_det_sorted(k,2,i)
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@ -393,13 +393,10 @@ class H_apply_zmq(H_apply):
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double precision, intent(inout):: pt2(N_st)
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double precision, intent(inout):: norm_pert(N_st)
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double precision, intent(inout):: H_pert_diag(N_st)
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double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st)
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PROVIDE N_det_generators
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do k=1,N_st
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pt2(k) = 0.d0
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norm_pert(k) = 0.d0
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H_pert_diag(k) = 0.d0
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norm_psi(k) = 0.d0
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enddo
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"""
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self.data["copy_buffer"] = """
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@ -412,6 +409,21 @@ class H_apply_zmq(H_apply):
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enddo
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"""
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def set_perturbation_dressed(self,pert):
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H_apply.set_perturbation(self,pert)
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self.data["printout_now"] = ""
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self.data["printout_always"] = ""
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self.data["decls_main"] = """ integer, intent(in) :: N_st
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double precision, intent(inout):: pt2(N_st*N_det_generators)
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double precision, intent(inout):: norm_pert(N_st*N_det_generators)
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double precision, intent(inout):: H_pert_diag(N_st*N_det_generators)
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"""
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self.data["copy_buffer"] = """
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pt2 = reshape(pt2_generators, (/ N_states * N_det_generators /))
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norm_pert = reshape(norm_pert_generators, (/ N_states * N_det_generators /))
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H_pert_diag = reshape(H_pert_diag_generators, (/ N_states * N_det_generators /))
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"""
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def set_selection_pt2(self,pert):
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H_apply.set_selection_pt2(self,pert)
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self.data["skip"] = """
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@ -65,6 +65,57 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
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deallocate (H_jj)
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end
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subroutine davidson_diag_dressed(dressing,dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Davidson diagonalization with diagonal dressing.
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!
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! dets_in : bitmasks corresponding to determinants
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!
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! u_in : guess coefficients on the various states. Overwritten
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! on exit
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!
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! dim_in : leftmost dimension of u_in
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!
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! sze : Number of determinants
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!
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! N_st : Number of eigenstates
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!
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! iunit : Unit number for the I/O
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!
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! Initial guess vectors are not necessarily orthonormal
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END_DOC
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integer, intent(in) :: dim_in, sze, N_st, Nint, iunit
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double precision, intent(in) :: dressing(dim_in)
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integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
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double precision, intent(inout) :: u_in(dim_in,N_st)
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double precision, intent(out) :: energies(N_st)
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double precision, allocatable :: H_jj(:)
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double precision :: diag_h_mat_elem
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integer :: i
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ASSERT (N_st > 0)
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ASSERT (sze > 0)
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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PROVIDE mo_bielec_integrals_in_map
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allocate(H_jj(sze))
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(sze,H_jj,dets_in,dressing,Nint) &
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!$OMP PRIVATE(i)
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!$OMP DO SCHEDULE(guided)
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do i=1,sze
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H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) + dressing(i)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)
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deallocate (H_jj)
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end
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logical function det_inf(key1, key2, Nint)
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use bitmasks
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@ -1628,7 +1628,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i)&
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!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version)
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!$OMP SHARED(n,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version)
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allocate(vt(n))
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Vt = 0.d0
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