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https://github.com/QuantumPackage/qp2.git
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added iterations_tc
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24
src/iterations_tc/EZFIO.cfg
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24
src/iterations_tc/EZFIO.cfg
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[n_iter]
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interface: ezfio
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doc: Number of saved iterations
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type:integer
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default: 1
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[n_det_iterations]
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interface: ezfio, provider
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doc: Number of determinants at each iteration
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type: integer
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size: (100)
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[energy_iterations]
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interface: ezfio, provider
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doc: The variational energy at each iteration
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type: double precision
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size: (determinants.n_states,100)
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[pt2_iterations]
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interface: ezfio, provider
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doc: The |PT2| correction at each iteration
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type: double precision
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size: (determinants.n_states,100)
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0
src/iterations_tc/NEED
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0
src/iterations_tc/NEED
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37
src/iterations_tc/io.irp.f
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37
src/iterations_tc/io.irp.f
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BEGIN_PROVIDER [ integer, n_iter ]
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implicit none
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BEGIN_DOC
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! number of iterations
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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if (mpi_master) then
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double precision :: zeros(N_states,100)
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integer :: izeros(100)
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zeros = 0.d0
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izeros = 0
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call ezfio_set_iterations_n_iter(0)
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call ezfio_set_iterations_energy_iterations(zeros)
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call ezfio_set_iterations_pt2_iterations(zeros)
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call ezfio_set_iterations_n_det_iterations(izeros)
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n_iter = 1
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( n_iter, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read n_iter with MPI'
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endif
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IRP_ENDIF
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call write_time(6)
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END_PROVIDER
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43
src/iterations_tc/iterations.irp.f
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43
src/iterations_tc/iterations.irp.f
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BEGIN_PROVIDER [ double precision, extrapolated_energy, (N_iter,N_states) ]
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implicit none
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BEGIN_DOC
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! Extrapolated energy, using E_var = f(PT2) where PT2=0
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END_DOC
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! integer :: i
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extrapolated_energy = 0.D0
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END_PROVIDER
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subroutine get_extrapolated_energy(Niter,ept2,pt1,extrap_energy)
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implicit none
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integer, intent(in) :: Niter
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double precision, intent(in) :: ept2(Niter),pt1(Niter),extrap_energy(Niter)
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call extrapolate_data(Niter,ept2,pt1,extrap_energy)
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end
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subroutine save_iterations(e_, pt2_,n_)
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implicit none
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BEGIN_DOC
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! Update the energy in the EZFIO file.
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END_DOC
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integer, intent(in) :: n_
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double precision, intent(in) :: e_(N_states), pt2_(N_states)
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integer :: i
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if (N_iter == 101) then
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do i=2,N_iter-1
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energy_iterations(1:N_states,N_iter-1) = energy_iterations(1:N_states,N_iter)
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pt2_iterations(1:N_states,N_iter-1) = pt2_iterations(1:N_states,N_iter)
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enddo
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N_iter = N_iter-1
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TOUCH N_iter
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endif
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energy_iterations(1:N_states,N_iter) = e_(1:N_states)
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pt2_iterations(1:N_states,N_iter) = pt2_(1:N_states)
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n_det_iterations(N_iter) = n_
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call ezfio_set_iterations_N_iter(N_iter)
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call ezfio_set_iterations_energy_iterations(energy_iterations)
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call ezfio_set_iterations_pt2_iterations(pt2_iterations)
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call ezfio_set_iterations_n_det_iterations(n_det_iterations)
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end
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46
src/iterations_tc/print_extrapolation.irp.f
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46
src/iterations_tc/print_extrapolation.irp.f
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subroutine print_extrapolated_energy
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implicit none
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BEGIN_DOC
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! Print the extrapolated energy in the output
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END_DOC
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integer :: i,k
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if (N_iter< 2) then
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return
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endif
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write(*,'(A)') ''
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write(*,'(A)') 'Extrapolated energies'
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write(*,'(A)') '------------------------'
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write(*,'(A)') ''
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print *, ''
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print *, 'State ', 1
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print *, ''
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write(*,*) '=========== ', '==================='
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write(*,*) 'minimum PT2 ', 'Extrapolated energy'
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write(*,*) '=========== ', '==================='
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do k=2,min(N_iter,8)
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write(*,'(F11.4,2X,F18.8)') pt2_iterations(1,N_iter+1-k), extrapolated_energy(k,1)
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enddo
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write(*,*) '=========== ', '==================='
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do i=2, min(N_states,N_det)
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print *, ''
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print *, 'State ', i
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print *, ''
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write(*,*) '=========== ', '=================== ', '=================== ', '==================='
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write(*,*) 'minimum PT2 ', 'Extrapolated energy ', ' Excitation (a.u) ', ' Excitation (eV) '
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write(*,*) '=========== ', '=================== ', '=================== ', '==================='
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do k=2,min(N_iter,8)
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write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter+1-k), extrapolated_energy(k,i), &
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extrapolated_energy(k,i) - extrapolated_energy(k,1), &
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(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
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enddo
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write(*,*) '=========== ', '=================== ', '=================== ', '==================='
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enddo
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print *, ''
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end subroutine
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104
src/iterations_tc/print_summary.irp.f
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104
src/iterations_tc/print_summary.irp.f
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@ -0,0 +1,104 @@
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subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s2_)
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use selection_types
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implicit none
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BEGIN_DOC
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! Print the extrapolated energy in the output
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END_DOC
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integer, intent(in) :: n_det_, n_configuration_, n_st
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double precision, intent(in) :: e_(n_st), s2_(n_st)
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type(pt2_type) , intent(in) :: pt2_data, pt2_data_err
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integer :: i, k
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integer :: N_states_p
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character*(9) :: pt2_string
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character*(512) :: fmt
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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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N_states_p = min(N_det_,n_st)
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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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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(*,fmt)
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write(fmt,*) '(13X,', 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,*) '(A13,', N_states_p, '(1X,F14.8,15X))'
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write(*,fmt) '# E ', e_(1:N_states_p)
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if (N_states_p > 1) then
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write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1)
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write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0
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endif
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write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
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write(*,fmt) '# PT2 '//pt2_string, (pt2_data % pt2(k), pt2_data_err % pt2(k), k=1,N_states_p)
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write(*,fmt) '# rPT2'//pt2_string, (pt2_data % rpt2(k), pt2_data_err % rpt2(k), k=1,N_states_p)
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write(*,'(A)') '#'
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write(*,fmt) '# E+PT2 ', (e_(k)+pt2_data % pt2(k),pt2_data_err % pt2(k), k=1,N_states_p)
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write(*,fmt) '# E+rPT2 ', (e_(k)+pt2_data % rpt2(k),pt2_data_err % rpt2(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_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1)), &
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dsqrt(pt2_data_err % pt2(k)*pt2_data_err % pt2(k)+pt2_data_err % pt2(1)*pt2_data_err % pt2(1)), k=1,N_states_p)
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write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1))*27.211396641308d0, &
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dsqrt(pt2_data_err % pt2(k)*pt2_data_err % pt2(k)+pt2_data_err % pt2(1)*pt2_data_err % pt2(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_st
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if (s2_eig) then
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print *, 'N_cfg = ', N_configuration_
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if (only_expected_s2) then
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print *, 'N_csf = ', N_csf
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endif
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endif
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print *, ''
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do k=1, N_states_p
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print*,'* State ',k
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print *, '< S^2 > = ', s2_(k)
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print *, 'E = ', e_(k)
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print *, 'Variance = ', pt2_data % variance(k), ' +/- ', pt2_data_err % variance(k)
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print *, 'PT norm = ', dsqrt(pt2_data % overlap(k,k)), ' +/- ', 0.5d0*dsqrt(pt2_data % overlap(k,k)) * pt2_data_err % overlap(k,k) / (pt2_data % overlap(k,k))
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print *, 'PT2 = ', pt2_data % pt2(k), ' +/- ', pt2_data_err % pt2(k)
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print *, 'rPT2 = ', pt2_data % rpt2(k), ' +/- ', pt2_data_err % rpt2(k)
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print *, 'E+PT2 '//pt2_string//' = ', e_(k)+pt2_data % pt2(k), ' +/- ', pt2_data_err % pt2(k)
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print *, 'E+rPT2'//pt2_string//' = ', e_(k)+pt2_data % rpt2(k), ' +/- ', pt2_data_err % rpt2(k)
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print *, ''
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enddo
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print *, '-----'
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if(n_st.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_(i) - e_(1)), &
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(e_(i) - e_(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_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))), &
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(e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))) * 27.211396641308d0
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enddo
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print *, '-----'
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print*, 'Variational + renormalized perturbative Energy difference (au | eV)'
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do i=2, N_states_p
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print*,'Delta E = ', (e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))), &
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(e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))) * 27.211396641308d0
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enddo
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endif
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! call print_energy_components()
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end subroutine
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