Introduced JSON

src/hartree_fock/NEED

@@ -1,3 +1,4 @@
 ao_one_e_ints
 ao_two_e_ints
 scf_utils
+json

src/hartree_fock/scf.irp.f

@@ -80,9 +80,15 @@ subroutine run
 
   mo_label = 'Orthonormalized'
 
+  write(json_unit,*) '"scf" : ['
+
   call Roothaan_Hall_SCF
   call ezfio_set_hartree_fock_energy(SCF_energy)
 
+  write(json_unit,*) ']'
+
+  call json_close
+
 end
 
 

src/json/EZFIO.cfg

@@ -0,0 +1,5 @@
+[empty]
+type: logical
+doc: Needed to create the json directory
+interface: ezfio
+

src/json/NEED

@@ -0,0 +1 @@
+ezfio_files

src/json/README.rst

@@ -0,0 +1,5 @@
+====
+json
+====
+
+JSON files to simplify getting output information from QP.

src/json/json.irp.f

@@ -0,0 +1,39 @@
+BEGIN_PROVIDER [ character*(128), json_filename ]
+ implicit none
+ BEGIN_DOC
+ ! Fortran unit of the JSON file
+ END_DOC
+ integer, external            :: getUnitAndOpen
+ integer                      :: counter
+ character*(128)              :: prefix
+ logical                      :: exists
+
+ prefix = trim(ezfio_filename)//'/json/'
+
+ exists = .True.
+ counter = 0
+ do while (exists)
+   counter += 1
+   write(json_filename, '(A,I5.5,A)') trim(prefix), counter, '.json'
+   INQUIRE(FILE=trim(json_filename), EXIST=exists)
+ enddo
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ integer, json_unit]
+ implicit none
+ BEGIN_DOC
+ ! Unit file for JSON output
+ END_DOC
+ integer, external :: getUnitAndOpen
+ call ezfio_set_json_empty(.False.)
+ json_unit = getUnitAndOpen(json_filename, 'w')
+ write(json_unit, '(A)') '{'
+END_PROVIDER
+
+subroutine json_close
+ write(json_unit, '(A)') '}'
+ close(json_unit)
+ FREE json_unit
+end
+

src/json/json_formats.irp.f

@@ -0,0 +1,26 @@
+ BEGIN_PROVIDER [ character*(64), json_int_fmt ]
+&BEGIN_PROVIDER [ character*(64), json_int_fmtx ]
+&BEGIN_PROVIDER [ character*(64), json_real_fmt ]
+&BEGIN_PROVIDER [ character*(64), json_real_fmtx ]
+&BEGIN_PROVIDER [ character*(64), json_str_fmt ]
+&BEGIN_PROVIDER [ character*(64), json_str_fmtx ]
+&BEGIN_PROVIDER [ character*(64), json_true_fmt ]
+&BEGIN_PROVIDER [ character*(64), json_true_fmtx ]
+&BEGIN_PROVIDER [ character*(64), json_false_fmt ]
+&BEGIN_PROVIDER [ character*(64), json_false_fmtx ]
+ implicit none
+ BEGIN_DOC
+ ! Formats for JSON output.
+ ! x: used to mark the last write (no comma)
+ END_DOC
+ json_int_fmt    = '(''   "'',A,''": '',I10,'','')'
+ json_int_fmtx   = '(''   "'',A,''": '',I10)'
+ json_real_fmt   = '(''   "'',A,''": '',E22.15,'','')'
+ json_real_fmtx  = '(''   "'',A,''": '',E22.15)'
+ json_str_fmt    = '(''   "'',A,''": "'',A,''",'')'
+ json_str_fmtx   = '(''   "'',A,''": "'',A,''"'')'
+ json_true_fmt   = '(''   "'',A,''": true,'')'
+ json_true_fmtx  = '(''   "'',A,''": true'')'
+ json_false_fmt  = '(''   "'',A,''": false,'')'
+ json_false_fmtx = '(''   "'',A,''": false'')'
+END_PROVIDER

src/scf_utils/roothaan_hall_scf.irp.f

@@ -12,6 +12,7 @@ END_DOC
 
   integer                        :: iteration_SCF,dim_DIIS,index_dim_DIIS
 
+  logical                        :: converged
   integer                        :: i,j
   logical, external              :: qp_stop
   double precision, allocatable :: mo_coef_save(:,:)
@@ -50,10 +51,8 @@ END_DOC
 !
   PROVIDE FPS_SPF_matrix_AO Fock_matrix_AO 
 
-  do while ( &
+  converged = .False.
-    ( (max_error_DIIS > threshold_DIIS_nonzero) .or. &
+  do while ( .not.converged .and. (iteration_SCF < n_it_SCF_max) )
-      (dabs(Delta_energy_SCF) > thresh_SCF) &
-    ) .and. (iteration_SCF < n_it_SCF_max) )
 
 ! Increment cycle number
 
@@ -144,17 +143,45 @@ END_DOC
     SOFT_TOUCH level_shift
     energy_SCF_previous = energy_SCF
 
+    converged = ( (max_error_DIIS <= threshold_DIIS_nonzero) .and. &
+                  (dabs(Delta_energy_SCF) <= thresh_SCF) )
+
 !   Print results at the end of each iteration
 
     write(6,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)')  &
       iteration_SCF, energy_SCF, Delta_energy_SCF, max_error_DIIS, level_shift, dim_DIIS
 
+!   Write data in JSON file
+
+    if (iteration_SCF == 1) then
+      write(json_unit, *) '{'
+    else
+      write(json_unit, *) '}, {'
+    endif
+    write(json_unit, json_int_fmt) 'iteration', iteration_SCF
+    write(json_unit, json_real_fmt) 'energy', energy_SCF
+    write(json_unit, json_real_fmt) 'delta_energy_SCF', Delta_energy_SCF
+    write(json_unit, json_real_fmt) 'max_error_DIIS', max_error_DIIS
+    write(json_unit, json_real_fmt) 'level_shift', level_shift
+    write(json_unit, json_int_fmt) 'dim_DIIS', dim_DIIS
+
     if (Delta_energy_SCF < 0.d0) then
       call save_mos
+      write(json_unit, json_true_fmt) 'saved'
+    else
+      write(json_unit, json_false_fmt) 'saved'
     endif
+
+    if (converged) then
+      write(json_unit, json_true_fmtx) 'converged'
+    else
+      write(json_unit, json_false_fmtx) 'converged'
+    endif
+
     if (qp_stop()) exit
 
   enddo
+  write(json_unit, *) '}'
 
  if (iteration_SCF < n_it_SCF_max) then
    mo_label = 'Canonical'
@@ -166,6 +193,10 @@ END_DOC
   write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)')  &
     '====','================','================','================','================'
   write(6,*)
+  if (converged) then
+    write(6,*) 'SCF converged'
+  endif
+
 
   if(.not.frozen_orb_scf)then
    call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1), &