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https://github.com/LCPQ/quantum_package
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110 lines
3.2 KiB
Fortran
110 lines
3.2 KiB
Fortran
program fci_zmq
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implicit none
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integer :: i,j,k
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logical, external :: detEq
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double precision, allocatable :: pt2(:)
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integer :: Nmin, Nmax
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integer :: n_det_before, to_select
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double precision :: threshold_davidson_in, ratio, E_ref
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double precision, allocatable :: psi_coef_ref(:,:)
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integer(bit_kind), allocatable :: psi_det_ref(:,:,:)
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allocate (pt2(N_states))
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pt2 = 1.d0
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threshold_davidson_in = threshold_davidson
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threshold_davidson = threshold_davidson_in * 100.d0
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SOFT_TOUCH threshold_davidson
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! Stopping criterion is the PT2max
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double precision :: E_CI_before(N_states)
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do while (dabs(pt2(1)) > pt2_max)
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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do k=1, N_states
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print*,'State ',k
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', CI_energy(k)
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print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
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enddo
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print *, '-----'
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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n_det_before = N_det
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to_select = N_det
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to_select = max(64-to_select, to_select)
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call ZMQ_selection(to_select, pt2)
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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call diagonalize_CI
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call save_wavefunction
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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enddo
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threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
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threshold_generators = max(threshold_generators,threshold_generators_pt2)
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threshold_davidson = threshold_davidson_in
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TOUCH threshold_selectors threshold_generators threshold_davidson
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call diagonalize_CI
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call ZMQ_selection(0, pt2)
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E_ref = CI_energy(1) + pt2(1)
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print *, 'Est FCI = ', E_ref
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Nmax = N_det
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Nmin = 2
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allocate (psi_coef_ref(size(psi_coef_sorted,1),size(psi_coef_sorted,2)))
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allocate (psi_det_ref(N_int,2,size(psi_det_sorted,3)))
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psi_coef_ref = psi_coef_sorted
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psi_det_ref = psi_det_sorted
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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TOUCH psi_coef psi_det
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do while (Nmax-Nmin > 1)
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psi_coef = psi_coef_ref
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psi_det = psi_det_ref
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TOUCH psi_det psi_coef
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call diagonalize_CI
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ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
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if (ratio < var_pt2_ratio) then
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Nmin = N_det
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else
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Nmax = N_det
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psi_coef_ref = psi_coef
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psi_det_ref = psi_det
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TOUCH psi_det psi_coef
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endif
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N_det = Nmin + (Nmax-Nmin)/2
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print *, '-----'
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print *, 'Det min, Det max: ', Nmin, Nmax
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print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio
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print *, 'N_det = ', N_det
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print *, 'E = ', CI_energy(1)
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call save_wavefunction
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enddo
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call ZMQ_selection(0, pt2)
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print *, '------'
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print *, 'HF_energy = ', HF_energy
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print *, 'Est FCI = ', E_ref
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print *, 'E = ', CI_energy(1)
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print *, 'PT2 = ', pt2(1)
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print *, 'E+PT2 = ', CI_energy(1)+pt2(1)
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call save_wavefunction
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
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end
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