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Update guess in CISD
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@ -47,6 +47,37 @@ program cisd
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PROVIDE N_states
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PROVIDE N_states
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read_wf = .False.
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read_wf = .False.
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SOFT_TOUCH read_wf
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SOFT_TOUCH read_wf
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integer :: i,k
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if(pseudo_sym)then
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call H_apply_cisd_sym
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else
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call H_apply_cisd
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endif
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double precision :: r1, r2
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double precision, allocatable :: U_csf(:,:)
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allocate(U_csf(N_csf,N_states))
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U_csf = 0.d0
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U_csf(1,1) = 1.d0
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do k=2,N_states
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do i=1,N_csf
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call random_number(r1)
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call random_number(r2)
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r1 = dsqrt(-2.d0*dlog(r1))
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r2 = dacos(-1.d0)*2.d0*r2
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U_csf(i,k) = r1*dcos(r2)
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enddo
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U_csf(k,k) = U_csf(k,k) +100.d0
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enddo
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do k=1,N_states
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call normalize(U_csf(1,k),N_csf)
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enddo
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call convertWFfromCSFtoDET(N_states,U_csf(1,1),psi_coef(1,1))
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deallocate(U_csf)
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SOFT_TOUCH psi_coef
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call run
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call run
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end
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end
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@ -56,13 +87,7 @@ subroutine run
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double precision :: cisdq(N_states), delta_e
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double precision :: cisdq(N_states), delta_e
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double precision,external :: diag_h_mat_elem
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double precision,external :: diag_h_mat_elem
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if(pseudo_sym)then
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call H_apply_cisd_sym
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else
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call H_apply_cisd
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endif
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psi_coef = ci_eigenvectors
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psi_coef = ci_eigenvectors
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SOFT_TOUCH psi_coef
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call save_wavefunction_truncated(save_threshold)
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call save_wavefunction_truncated(save_threshold)
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call ezfio_set_cisd_energy(CI_energy)
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call ezfio_set_cisd_energy(CI_energy)
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@ -263,29 +263,20 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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! ===================
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! ===================
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converged = .False.
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converged = .False.
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call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),U_csf(1,1))
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do k=N_st+1,N_st_diag
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do k=N_st+1,N_st_diag
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do i=1,sze
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do i=1,sze_csf
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call random_number(r1)
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call random_number(r1)
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call random_number(r2)
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call random_number(r2)
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r1 = dsqrt(-2.d0*dlog(r1))
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r1 = dsqrt(-2.d0*dlog(r1))
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r2 = dtwo_pi*r2
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r2 = dtwo_pi*r2
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u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
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U_csf(i,k) = r1*dcos(r2) * u_csf(i,k-N_st)
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enddo
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enddo
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u_in(k,k) = u_in(k,k) + 10.d0
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U_csf(k,k) = u_csf(k,k) + 10.d0
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enddo
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enddo
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do k=1,N_st_diag
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do k=1,N_st_diag
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call normalize(u_in(1,k),sze)
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call normalize(U_csf(1,k),sze_csf)
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enddo
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enddo
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do k=1,N_st_diag
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do i=1,sze
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U(i,k) = u_in(i,k)
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enddo
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enddo
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! Make random verctors eigenstates of S2
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call convertWFfromDETtoCSF(N_st_diag,U(1,1),U_csf(1,1))
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call convertWFfromCSFtoDET(N_st_diag,U_csf(1,1),U(1,1))
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call convertWFfromCSFtoDET(N_st_diag,U_csf(1,1),U(1,1))
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do while (.not.converged)
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do while (.not.converged)
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@ -77,7 +77,7 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
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END_DOC
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END_DOC
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PROVIDE ezfio_filename
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PROVIDE ezfio_filename
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logical :: exists
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logical :: exists
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psi_det_size = 1
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psi_det_size = N_states
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PROVIDE mpi_master
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PROVIDE mpi_master
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if (read_wf) then
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if (read_wf) then
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if (mpi_master) then
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if (mpi_master) then
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@ -85,7 +85,7 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
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if (exists) then
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if (exists) then
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call ezfio_get_determinants_n_det(psi_det_size)
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call ezfio_get_determinants_n_det(psi_det_size)
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else
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else
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psi_det_size = 1
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psi_det_size = N_states
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endif
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endif
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call write_int(6,psi_det_size,'Dimension of the psi arrays')
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call write_int(6,psi_det_size,'Dimension of the psi arrays')
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endif
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endif
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