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https://github.com/LCPQ/quantum_package
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@ -65,15 +65,18 @@ subroutine dump_fci_iterations_value(n_determinants,energy,pt2)
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energy_list(:,N_iterations) = energy(:)
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energy_list(:,N_iterations) = energy(:)
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pt2_list(:,N_iterations) = pt2(:)
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pt2_list(:,N_iterations) = pt2(:)
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print *, 'Extrapolation'
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if (N_iterations > 2) then
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print *, '============='
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print *, ''
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print *, 'Extrapolated energies'
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print *, '====================='
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do i=1,N_states
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do i=1, min(N_states,N_det)
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call extrapolate_data(N_iterations, energy_list(i,1:N_iterations), pt2_list(i,1:N_iterations), extrapolated_energy(1:N_iterations,i))
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call extrapolate_data(N_iterations, energy_list(i,1:N_iterations), pt2_list(i,1:N_iterations), extrapolated_energy(1:N_iterations,i))
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enddo
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enddo
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do i=1,N_states
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do i=1, min(N_states,N_det)
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print *, 'State ', i
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print *, ''
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print *, 'State ', i, ' : ', extrapolated_energy(min(N_iterations,3),i)
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print *, '------------------'
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print *, '------------------'
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print *, ''
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print *, ''
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write(*,*) '=========== ', '==================='
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write(*,*) '=========== ', '==================='
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@ -85,6 +88,17 @@ subroutine dump_fci_iterations_value(n_determinants,energy,pt2)
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write(*,*) '=========== ', '==================='
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write(*,*) '=========== ', '==================='
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enddo
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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 *, 'Extrapolated Energy differences (au | eV)'
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do i=2, min(N_states,N_det)
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print*,'Delta E = ', extrapolated_energy(3,i) - extrapolated_energy(3,1), &
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(extrapolated_energy(3,i) - extrapolated_energy(3,1) ) * 27.211396641308d0
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enddo
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print *, ''
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endif
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endif
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! Reset the iteration number
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! Reset the iteration number
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call ezfio_set_full_ci_zmq_n_iter(N_iterations)
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call ezfio_set_full_ci_zmq_n_iter(N_iterations)
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@ -14,7 +14,7 @@ program fci_zmq
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relative_error=PT2_relative_error
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relative_error=PT2_relative_error
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absolute_error=PT2_absolute_error
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absolute_error=PT2_absolute_error
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pt2 = -huge(1.d0)
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pt2 = -huge(1.e0)
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threshold_davidson_in = threshold_davidson
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threshold_davidson_in = threshold_davidson
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threshold_davidson = threshold_davidson_in * 100.d0
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threshold_davidson = threshold_davidson_in * 100.d0
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SOFT_TOUCH threshold_davidson
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SOFT_TOUCH threshold_davidson
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@ -40,12 +40,9 @@ program fci_zmq
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print *, 'N_states = ', N_states
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print *, 'N_states = ', N_states
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do k=1,N_states
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do k=1,N_states
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print*,'State ',k
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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 = ', CI_energy(k)
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print *, 'E+PT2 = ', CI_energy(k) + pt2(k)
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print *, '-----'
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print *, '-----'
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enddo
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enddo
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call dump_fci_iterations_value(N_det,CI_energy,pt2) ! This call automatically appends data
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endif
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endif
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@ -89,12 +86,11 @@ program fci_zmq
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correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
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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_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'N_states = ', N_states
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print*, 'correlation_ratio = ', correlation_energy_ratio
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print*, 'correlation_ratio = ', correlation_energy_ratio
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do k=1, N_states
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do k=1, min(N_states,N_det)
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print*,'State ',k
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print*,'State ',k
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print *, 'PT2 = ', pt2(k)
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', CI_energy(k)
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print *, 'E = ', CI_energy(k)
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@ -103,17 +99,16 @@ program fci_zmq
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print *, '-----'
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print *, '-----'
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if(N_states.gt.1)then
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if(N_states.gt.1)then
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print*,'Variational Energy difference (au | eV)'
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print *, 'Variational Energy difference (au | eV)'
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do i = 2, N_states
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do i=2, min(N_states,N_det)
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print*,'Delta E = ', (CI_energy(i) - CI_energy(1)), &
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print*,'Delta E = ', (CI_energy(i) - CI_energy(1)), &
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(CI_energy(i) - CI_energy(1)) * 27.2107362681d0
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(CI_energy(i) - CI_energy(1)) * 27.211396641308d0
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enddo
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enddo
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endif
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print *, '-----'
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if(N_states.gt.1)then
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print*, 'Variational + perturbative Energy difference (au | eV)'
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print*,'Variational + perturbative Energy difference (au | eV)'
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do i=2, min(N_states,N_det)
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do i = 2, N_states
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print*,'Delta E = ', (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))), &
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print*,'Delta E = ', (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))), &
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(CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))) * 27.2107362681d0
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(CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))) * 27.211396641308d0
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enddo
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enddo
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endif
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endif
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call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
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call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
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@ -162,7 +157,7 @@ program fci_zmq
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print *, 'N_states = ', N_states
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print *, 'N_states = ', N_states
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print*, 'correlation_ratio = ', correlation_energy_ratio
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print*, 'correlation_ratio = ', correlation_energy_ratio
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do k=1, N_states
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do k=1, min(N_states,N_det)
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print*,'State ',k
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print*,'State ',k
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print *, 'PT2 = ', pt2(k)
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', CI_energy(k)
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print *, 'E = ', CI_energy(k)
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@ -174,4 +169,5 @@ program fci_zmq
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end
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end
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@ -28,9 +28,10 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
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double precision :: time
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double precision :: time
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double precision :: w(N_states)
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double precision :: w(N_states)
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if (N_det < 10) then
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if (N_det < max(10,N_states)) then
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pt2=0.d0
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call ZMQ_selection(0, pt2)
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call ZMQ_selection(0, pt2)
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return
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error(:) = 0.d0
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else
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else
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do pt2_stoch_istate=1,N_states
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do pt2_stoch_istate=1,N_states
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@ -120,6 +121,9 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
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call update_psi_average_norm_contrib(w)
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call update_psi_average_norm_contrib(w)
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SOFT_TOUCH psi_average_norm_contrib
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SOFT_TOUCH psi_average_norm_contrib
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endif
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endif
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do i=N_det+1,N_states
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pt2(i) = 0.d0
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enddo
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end subroutine
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end subroutine
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@ -55,6 +55,9 @@ subroutine ZMQ_selection(N_in, pt2)
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endif
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endif
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'selection')
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call end_parallel_job(zmq_to_qp_run_socket, 'selection')
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do i=N_det+1,N_states
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pt2(i) = 0.d0
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enddo
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if (N_in > 0) then
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if (N_in > 0) then
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call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
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call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
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call copy_H_apply_buffer_to_wf()
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call copy_H_apply_buffer_to_wf()
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@ -303,7 +303,7 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
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enddo
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enddo
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do j=1,N_states
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do j=1,N_states
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do i=1,N_selected
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do i=1,N_selected
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H_apply_buffer(iproc)%coef(i+H_apply_buffer(iproc)%N_det,j) = 1.e-8
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H_apply_buffer(iproc)%coef(i+H_apply_buffer(iproc)%N_det,j) = 0.d0
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enddo
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enddo
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enddo
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enddo
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H_apply_buffer(iproc)%N_det = new_size
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H_apply_buffer(iproc)%N_det = new_size
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