mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-04 21:24:02 +01:00
231 lines
7.9 KiB
Fortran
231 lines
7.9 KiB
Fortran
program cassd_zmq
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implicit none
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integer :: i,j,k
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double precision, allocatable :: pt2(:)
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integer :: degree
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integer :: n_det_before, to_select
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double precision :: threshold_davidson_in
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double precision :: error(N_states)
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allocate (pt2(N_states))
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double precision :: hf_energy_ref
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logical :: has
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integer :: N_states_p
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character*(512) :: fmt
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character*(8) :: pt2_string
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pt2 = -huge(1.d0)
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error = 0.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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if (do_pt2) then
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pt2_string = ' '
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else
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pt2_string = '(approx)'
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endif
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call diagonalize_CI
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call save_wavefunction
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call ezfio_has_hartree_fock_energy(has)
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if (has) then
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call ezfio_get_hartree_fock_energy(hf_energy_ref)
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else
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hf_energy_ref = ref_bitmask_energy
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endif
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if (N_det > N_det_max) then
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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
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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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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+PT2 = ', CI_energy(k) + pt2(k)
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print *, '-----'
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enddo
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endif
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double precision :: E_CI_before(N_states)
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if (.True.) then ! Avoid pre-calculation of CI_energy
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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endif
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n_det_before = 0
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double precision :: correlation_energy_ratio
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correlation_energy_ratio = 0.d0
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if (.True.) then ! Avoid pre-calculation of CI_energy
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do while ( &
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(N_det < N_det_max) .and. &
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(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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)
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write(*,'(A)') '--------------------------------------------------------------------------------'
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correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / &
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(E_CI_before(1) + pt2(1) - hf_energy_ref)
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correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print*, 'correlation_ratio = ', correlation_energy_ratio
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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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if(N_states.gt.1)then
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print*,'Variational Energy difference'
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do i = 2, N_states
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print*,'Delta E = ',CI_energy(i) - CI_energy(1)
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enddo
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endif
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if(N_states.gt.1)then
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print*,'Variational + perturbative Energy difference'
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do i = 2, N_states
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print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
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enddo
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endif
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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n_det_before = N_det
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to_select = N_det
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to_select = max(N_det, to_select)
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to_select = min(to_select, N_det_max-n_det_before)
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call ZMQ_selection(to_select, pt2)
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N_states_p = min(N_det,N_states)
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print *, ''
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print '(A,I12)', 'Summary at N_det = ', N_det
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print '(A)', '-----------------------------------'
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print *, ''
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call write_double(6,correlation_energy_ratio, 'Correlation ratio')
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print *, ''
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(*,fmt)
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write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))'
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write(*,fmt) ('State',k, k=1,N_states_p)
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(*,fmt)
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write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))'
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write(*,fmt) '# E ', E_CI_before(1:N_states_p)
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if (N_states_p > 1) then
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write(*,fmt) '# Excit. (au)', E_CI_before(1:N_states_p)-E_CI_before(1)
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write(*,fmt) '# Excit. (eV)', (E_CI_before(1:N_states_p)-E_CI_before(1))*27.211396641308d0
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endif
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write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))'
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write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
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write(*,'(A)') '#'
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write(*,fmt) '# E+PT2 ', (E_CI_before(k)+pt2(k),error(k), k=1,N_states_p)
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if (N_states_p > 1) then
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write(*,fmt) '# Excit. (au)', ( (E_CI_before(k)+pt2(k)-E_CI_before(1)-pt2(1)), &
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dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p)
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write(*,fmt) '# Excit. (eV)', ( (E_CI_before(k)+pt2(k)-E_CI_before(1)-pt2(1))*27.211396641308d0, &
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dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p)
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endif
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(*,fmt)
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print *, ''
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print*, 'correlation_ratio = ', correlation_energy_ratio
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do k=1, N_states_p
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print*,'State ',k
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', E_CI_before(k)
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print *, 'E+PT2'//pt2_string//' = ', E_CI_before(k)+pt2(k), ' +/- ', error(k)
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enddo
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print *, '-----'
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if(N_states.gt.1)then
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print *, 'Variational Energy difference (au | eV)'
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do i=2, N_states_p
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print*,'Delta E = ', (E_CI_before(i) - E_CI_before(1)), &
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(E_CI_before(i) - E_CI_before(1)) * 27.211396641308d0
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enddo
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print *, '-----'
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print*, 'Variational + perturbative Energy difference (au | eV)'
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do i=2, N_states_p
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print*,'Delta E = ', (E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))), &
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(E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))) * 27.211396641308d0
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enddo
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endif
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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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if (N_det >= N_det_max) then
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threshold_davidson = threshold_davidson_in
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end if
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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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endif
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if (N_det < N_det_max) then
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threshold_davidson = threshold_davidson_in
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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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endif
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integer :: exc_max, degree_min
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exc_max = 0
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print *, 'CAS determinants : ', N_det_cas
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do i=1,min(N_det_cas,20)
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do k=i,N_det_cas
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call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
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exc_max = max(exc_max,degree)
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enddo
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print *, psi_cas_coef(i,:)
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call debug_det(psi_cas(1,1,i),N_int)
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print *, ''
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enddo
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print *, 'Max excitation degree in the CAS :', exc_max
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if(do_pt2)then
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print*,'Last iteration only to compute the PT2'
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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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TOUCH threshold_selectors threshold_generators
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ZMQ_selection(0, pt2)
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print *, 'Final step'
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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 = ', E_CI_before(k)
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print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
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print *, '-----'
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enddo
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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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endif
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end
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