Added JSON to fci_tc_bi

src/cipsi_tc_bi_ortho/NEED

@@ -1,6 +1,7 @@
+json
 mpi
 perturbation
 zmq
-iterations_tc
+iterations
 csf
 tc_bi_ortho

src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f

@@ -101,7 +101,7 @@ subroutine run_stochastic_cipsi
 
     call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
     call print_extrapolated_energy()
-    call print_mol_properties()
+!    call print_mol_properties()
     call write_cipsi_json(pt2_data,pt2_data_err)
 
     if (qp_stop()) exit

src/cipsi_tc_bi_ortho/write_cipsi_json.irp.f

@@ -0,0 +1,53 @@
+subroutine write_cipsi_json(pt2_data, pt2_data_err)
+    use selection_types
+    implicit none
+    BEGIN_DOC
+!  Writes JSON data for CIPSI runs
+    END_DOC
+    type(pt2_type), intent(in) :: pt2_data, pt2_data_err
+    integer :: i,j,k
+
+    call lock_io
+    character*(64), allocatable    :: fmtk(:)
+    integer :: N_states_p, N_iter_p
+    N_states_p = min(N_states,N_det)
+    N_iter_p = min(N_iter,8)
+    allocate(fmtk(0:N_iter_p))
+    fmtk(:) = '(''   '',E22.15,'','')'
+    fmtk(N_iter_p) = '(''   '',E22.15)'
+
+    write(json_unit, json_dict_uopen_fmt)
+    write(json_unit, json_int_fmt) 'n_det', N_det
+    if (s2_eig) then
+      write(json_unit, json_int_fmt) 'n_cfg', N_configuration
+      if (only_expected_s2) then
+        write(json_unit, json_int_fmt) 'n_csf', N_csf
+      endif
+    endif
+    write(json_unit, json_array_open_fmt) 'states'
+    do k=1,N_states_p
+      write(json_unit, json_dict_uopen_fmt)
+      write(json_unit, json_real_fmt) 'energy', psi_energy_with_nucl_rep(k)
+      write(json_unit, json_real_fmt) 's2', psi_s2(k)
+      write(json_unit, json_real_fmt) 'pt2', pt2_data % pt2(k)
+      write(json_unit, json_real_fmt) 'pt2_err', pt2_data_err % pt2(k)
+      write(json_unit, json_real_fmt) 'rpt2', pt2_data % rpt2(k)
+      write(json_unit, json_real_fmt) 'rpt2_err', pt2_data_err % rpt2(k)
+      write(json_unit, json_real_fmt) 'variance', pt2_data % variance(k)
+      write(json_unit, json_real_fmt) 'variance_err', pt2_data_err % variance(k)
+      write(json_unit, json_array_open_fmt) 'ex_energy'
+      do i=2,N_iter_p
+          write(json_unit, fmtk(i)) extrapolated_energy(i,k)
+      enddo
+      write(json_unit, json_array_close_fmtx)
+      if (k < N_states_p) then
+        write(json_unit, json_dict_close_fmt)
+      else
+        write(json_unit, json_dict_close_fmtx)
+      endif
+    enddo
+    write(json_unit, json_array_close_fmtx)
+    write(json_unit, json_dict_close_fmt)
+    deallocate(fmtk)
+    call unlock_io
+end

src/fci_tc_bi/NEED

@@ -1,3 +1,4 @@
+json
 tc_bi_ortho
 davidson_undressed
 cipsi_tc_bi_ortho

src/fci_tc_bi/save_energy.irp.f

@@ -4,6 +4,6 @@ subroutine save_energy(E,pt2)
 ! Saves the energy in |EZFIO|.
   END_DOC
   double precision, intent(in) :: E(N_states), pt2(N_states)
-  call ezfio_set_fci_tc_energy(E(1:N_states))
+  call ezfio_set_fci_tc_bi_energy(E(1:N_states))
-  call ezfio_set_fci_tc_energy_pt2(E(1:N_states)+pt2(1:N_states))
+  call ezfio_set_fci_tc_bi_energy_pt2(E(1:N_states)+pt2(1:N_states))
 end

src/iterations_tc/EZFIO.cfg

@@ -1,24 +0,0 @@
-[n_iter]
-interface: ezfio
-doc: Number of saved iterations
-type:integer
-default: 1
-
-[n_det_iterations]
-interface: ezfio, provider
-doc: Number of determinants at each iteration
-type: integer
-size: (100)
- 
-[energy_iterations]
-interface: ezfio, provider
-doc: The variational energy at each iteration
-type: double precision 
-size: (determinants.n_states,100)
-
-[pt2_iterations]
-interface: ezfio, provider
-doc: The |PT2| correction at each iteration
-type: double precision 
-size: (determinants.n_states,100)
-

src/iterations_tc/io.irp.f

@@ -1,37 +0,0 @@
-BEGIN_PROVIDER [ integer, n_iter  ]
-  implicit none
-  BEGIN_DOC
-! number of iterations
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  if (mpi_master) then
-
-      double precision :: zeros(N_states,100)
-      integer :: izeros(100)
-      zeros = 0.d0
-      izeros = 0
-      call ezfio_set_iterations_n_iter(0)
-      call ezfio_set_iterations_energy_iterations(zeros)
-      call ezfio_set_iterations_pt2_iterations(zeros)
-      call ezfio_set_iterations_n_det_iterations(izeros)
-      n_iter = 1
-  endif
-  IRP_IF MPI_DEBUG
-    print *,  irp_here, mpi_rank
-    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
-  IRP_ENDIF
-  IRP_IF MPI
-    include 'mpif.h'
-    integer :: ierr
-    call MPI_BCAST( n_iter, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
-    if (ierr /= MPI_SUCCESS) then
-      stop 'Unable to read n_iter with MPI'
-    endif
-  IRP_ENDIF
-
-  call write_time(6)
-
-END_PROVIDER
-

src/iterations_tc/iterations.irp.f

@@ -1,43 +0,0 @@
-BEGIN_PROVIDER [ double precision, extrapolated_energy, (N_iter,N_states) ]
- implicit none
- BEGIN_DOC
- ! Extrapolated energy, using E_var = f(PT2) where PT2=0
- END_DOC
-! integer :: i
- extrapolated_energy = 0.D0
-END_PROVIDER 
-
- subroutine get_extrapolated_energy(Niter,ept2,pt1,extrap_energy)
- implicit none
- integer, intent(in)  :: Niter
- double precision, intent(in) :: ept2(Niter),pt1(Niter),extrap_energy(Niter)
- call extrapolate_data(Niter,ept2,pt1,extrap_energy)
- end
-
-subroutine save_iterations(e_, pt2_,n_)
-  implicit none
-  BEGIN_DOC
-! Update the energy in the EZFIO file.
-  END_DOC
-  integer, intent(in) :: n_
-  double precision, intent(in) :: e_(N_states), pt2_(N_states)
-  integer :: i
-
-  if (N_iter == 101) then
-    do i=2,N_iter-1
-      energy_iterations(1:N_states,N_iter-1) = energy_iterations(1:N_states,N_iter)
-      pt2_iterations(1:N_states,N_iter-1) = pt2_iterations(1:N_states,N_iter) 
-    enddo
-    N_iter = N_iter-1
-    TOUCH N_iter
-  endif
-
-  energy_iterations(1:N_states,N_iter) = e_(1:N_states)
-     pt2_iterations(1:N_states,N_iter) = pt2_(1:N_states)
-  n_det_iterations(N_iter) = n_
-  call ezfio_set_iterations_N_iter(N_iter)
-  call ezfio_set_iterations_energy_iterations(energy_iterations)
-  call ezfio_set_iterations_pt2_iterations(pt2_iterations)
-  call ezfio_set_iterations_n_det_iterations(n_det_iterations)
-end
-

src/iterations_tc/print_extrapolation.irp.f

@@ -1,46 +0,0 @@
-subroutine print_extrapolated_energy
-  implicit none
-  BEGIN_DOC
-! Print the extrapolated energy in the output
-  END_DOC
-
-  integer :: i,k
-
-  if (N_iter< 2) then
-    return
-  endif
-  write(*,'(A)') ''
-  write(*,'(A)') 'Extrapolated energies'
-  write(*,'(A)') '------------------------'
-  write(*,'(A)') ''
-
-  print *,  ''
-  print *,  'State ', 1
-  print *,  ''
-  write(*,*)  '=========== ', '==================='
-  write(*,*)  'minimum PT2 ', 'Extrapolated energy'
-  write(*,*)  '=========== ', '==================='
-  do k=2,min(N_iter,8)
-    write(*,'(F11.4,2X,F18.8)') pt2_iterations(1,N_iter+1-k), extrapolated_energy(k,1)
-  enddo
-  write(*,*)  '=========== ', '==================='
-
-  do i=2, min(N_states,N_det)
-    print *,  ''
-    print *,  'State ', i
-    print *,  ''
-    write(*,*)  '=========== ', '=================== ', '=================== ', '==================='
-    write(*,*)  'minimum PT2 ', 'Extrapolated energy ', '  Excitation (a.u)  ', '  Excitation (eV)  '
-    write(*,*)  '=========== ', '=================== ', '=================== ', '==================='
-    do k=2,min(N_iter,8)
-      write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter+1-k), extrapolated_energy(k,i), &
-          extrapolated_energy(k,i) - extrapolated_energy(k,1), &
-          (extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
-    enddo
-    write(*,*)  '=========== ', '=================== ', '=================== ', '==================='
-  enddo
-
-  print *,  ''
-
-end subroutine
-

src/iterations_tc/print_summary.irp.f

@@ -1,104 +0,0 @@
-subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s2_)
-  use selection_types
-  implicit none
-  BEGIN_DOC
-! Print the extrapolated energy in the output
-  END_DOC
-
-  integer, intent(in)            :: n_det_, n_configuration_, n_st
-  double precision, intent(in)   :: e_(n_st), s2_(n_st)
-  type(pt2_type)  , intent(in)   :: pt2_data, pt2_data_err
-  integer                        :: i, k
-  integer                        :: N_states_p
-  character*(9)                  :: pt2_string
-  character*(512)                :: fmt
-
-  if (do_pt2) then
-    pt2_string = '        '
-  else
-    pt2_string = '(approx)'
-  endif
-
-  N_states_p = min(N_det_,n_st)
-
-  print *, ''
-  print '(A,I12)',  'Summary at N_det = ', N_det_
-  print '(A)',      '-----------------------------------'
-  print *, ''
-
-  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
-  write(*,fmt)
-  write(fmt,*) '(13X,', N_states_p, '(6X,A7,1X,I6,10X))'
-  write(*,fmt) ('State',k, k=1,N_states_p)
-  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
-  write(*,fmt)
-  write(fmt,*) '(A13,', N_states_p, '(1X,F14.8,15X))'
-  write(*,fmt) '# E          ', e_(1:N_states_p)
-  if (N_states_p > 1) then
-    write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1)
-    write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0
-  endif
-  write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
-  write(*,fmt) '# PT2 '//pt2_string, (pt2_data % pt2(k), pt2_data_err % pt2(k), k=1,N_states_p)
-  write(*,fmt) '# rPT2'//pt2_string, (pt2_data % rpt2(k), pt2_data_err % rpt2(k), k=1,N_states_p)
-  write(*,'(A)') '#'
-  write(*,fmt) '# E+PT2      ', (e_(k)+pt2_data % pt2(k),pt2_data_err % pt2(k), k=1,N_states_p)
-  write(*,fmt) '# E+rPT2     ', (e_(k)+pt2_data % rpt2(k),pt2_data_err % rpt2(k), k=1,N_states_p)
-  if (N_states_p > 1) then
-    write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1)), &
-      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)
-    write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1))*27.211396641308d0, &
-      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)
-  endif
-  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
-  write(*,fmt)
-  print *,  ''
-
-  print *,  'N_det             = ', N_det_
-  print *,  'N_states          = ', n_st
-  if (s2_eig) then
-    print *,  'N_cfg             = ', N_configuration_
-    if (only_expected_s2) then
-      print *,  'N_csf             = ', N_csf
-    endif
-  endif
-  print *,  ''
-
-  do k=1, N_states_p
-    print*,'* State ',k
-    print *,  '< S^2 >         = ', s2_(k)
-    print *,  'E               = ', e_(k)
-    print *,  'Variance        = ', pt2_data % variance(k), ' +/- ', pt2_data_err % variance(k)
-    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))
-    print *,  'PT2             = ', pt2_data % pt2(k), ' +/- ', pt2_data_err % pt2(k)
-    print *,  'rPT2            = ', pt2_data % rpt2(k), ' +/- ', pt2_data_err % rpt2(k)
-    print *,  'E+PT2 '//pt2_string//' = ', e_(k)+pt2_data % pt2(k), ' +/- ', pt2_data_err % pt2(k)
-    print *,  'E+rPT2'//pt2_string//' = ', e_(k)+pt2_data % rpt2(k), ' +/- ', pt2_data_err % rpt2(k)
-    print *,  ''
-  enddo
-
-  print *,  '-----'
-  if(n_st.gt.1)then
-    print *, 'Variational Energy difference (au | eV)'
-    do i=2, N_states_p
-      print*,'Delta E = ', (e_(i) - e_(1)), &
-        (e_(i) - e_(1)) * 27.211396641308d0
-    enddo
-    print *,  '-----'
-    print*, 'Variational + perturbative Energy difference (au | eV)'
-    do i=2, N_states_p
-      print*,'Delta E = ', (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))), &
-        (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))) * 27.211396641308d0
-    enddo
-    print *,  '-----'
-    print*, 'Variational + renormalized perturbative Energy difference (au | eV)'
-    do i=2, N_states_p
-      print*,'Delta E = ', (e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))), &
-        (e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))) * 27.211396641308d0
-    enddo
-  endif
-
-!  call print_energy_components()
-
-end subroutine
-