From 5039bb674d6d2433de182011bbb8973748588c25 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 21 Apr 2023 18:06:37 +0200
Subject: [PATCH] Fixed need for JSON

---
 external/ezfio                        | 2 +-
 external/irpf90                       | 2 +-
 external/qp2-dependencies             | 2 +-
 src/json/json.irp.f                   | 6 ++++++
 src/kohn_sham/ks_scf.irp.f            | 4 ++++
 src/kohn_sham_rs/rs_ks_scf.irp.f      | 3 +++
 src/scf_utils/NEED                    | 1 +
 src/scf_utils/roothaan_hall_scf.irp.f | 4 ++++
 8 files changed, 21 insertions(+), 3 deletions(-)

diff --git a/external/ezfio b/external/ezfio
index ed1df9f3..d5805497 160000
--- a/external/ezfio
+++ b/external/ezfio
@@ -1 +1 @@
-Subproject commit ed1df9f3c1f51752656ca98da5693a4119add05c
+Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93
diff --git a/external/irpf90 b/external/irpf90
index 33ca5e10..0007f72f 160000
--- a/external/irpf90
+++ b/external/irpf90
@@ -1 +1 @@
-Subproject commit 33ca5e1018f3bbb5e695e6ee558f5dac0753b271
+Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102
diff --git a/external/qp2-dependencies b/external/qp2-dependencies
index fd43778e..e0d0e02e 160000
--- a/external/qp2-dependencies
+++ b/external/qp2-dependencies
@@ -1 +1 @@
-Subproject commit fd43778e12bb5858c4c780c34346be0f158b8cc7
+Subproject commit e0d0e02e9f5ece138d1520106954a881ab0b8db2
diff --git a/src/json/json.irp.f b/src/json/json.irp.f
index 5a92f22f..1fc24eb6 100644
--- a/src/json/json.irp.f
+++ b/src/json/json.irp.f
@@ -10,6 +10,7 @@ BEGIN_PROVIDER [ character*(128), json_filename ]
 
  prefix = trim(ezfio_filename)//'/json/'
 
+ call lock_io
  exists = .True.
  counter = 0
  do while (exists)
@@ -17,6 +18,7 @@ BEGIN_PROVIDER [ character*(128), json_filename ]
    write(json_filename, '(A,I5.5,A)') trim(prefix), counter, '.json'
    INQUIRE(FILE=trim(json_filename), EXIST=exists)
  enddo
+ call unlock_io
 
 END_PROVIDER
 
@@ -27,13 +29,17 @@ BEGIN_PROVIDER [ integer, json_unit]
  END_DOC
  integer, external :: getUnitAndOpen
  call ezfio_set_json_empty(.False.)
+ call lock_io
  json_unit = getUnitAndOpen(json_filename, 'w')
  write(json_unit, '(A)') '{'
+ call unlock_io
 END_PROVIDER
 
 subroutine json_close
+ call lock_io
  write(json_unit, '(A)') '}'
  close(json_unit)
+ call unlock_io
  FREE json_unit
 end
 
diff --git a/src/kohn_sham/ks_scf.irp.f b/src/kohn_sham/ks_scf.irp.f
index aa6efd52..85bfc333 100644
--- a/src/kohn_sham/ks_scf.irp.f
+++ b/src/kohn_sham/ks_scf.irp.f
@@ -90,7 +90,11 @@ subroutine run
 
 ! Choose SCF algorithm
 
+  write(json_unit,*) '"scf" : ['
   call Roothaan_Hall_SCF
+  write(json_unit,*) ']'
+
+  call json_close
 
 end
 
diff --git a/src/kohn_sham_rs/rs_ks_scf.irp.f b/src/kohn_sham_rs/rs_ks_scf.irp.f
index 84b85136..f28fd861 100644
--- a/src/kohn_sham_rs/rs_ks_scf.irp.f
+++ b/src/kohn_sham_rs/rs_ks_scf.irp.f
@@ -93,7 +93,10 @@ subroutine run
 
   level_shift += 1.d0
   touch level_shift
+  write(json_unit,*) '"scf" : ['
   call Roothaan_Hall_SCF
+  write(json_unit,*) ']'
+  call json_close
   call ezfio_set_kohn_sham_rs_energy(SCF_energy)
 
  write(*, '(A22,X,F16.10)') 'one_e_energy = ',one_e_energy
diff --git a/src/scf_utils/NEED b/src/scf_utils/NEED
index b89695da..292d343a 100644
--- a/src/scf_utils/NEED
+++ b/src/scf_utils/NEED
@@ -1,2 +1,3 @@
 mo_guess 
 bitmask 
+json
diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f
index 449afdc8..08fe7acf 100644
--- a/src/scf_utils/roothaan_hall_scf.irp.f
+++ b/src/scf_utils/roothaan_hall_scf.irp.f
@@ -153,6 +153,7 @@ END_DOC
 
 !   Write data in JSON file
 
+    call lock_io
     if (iteration_SCF == 1) then
       write(json_unit, *) '{'
     else
@@ -164,6 +165,7 @@ END_DOC
     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
+    call unlock_io
 
     if (Delta_energy_SCF < 0.d0) then
       call save_mos
@@ -172,11 +174,13 @@ END_DOC
       write(json_unit, json_false_fmt) 'saved'
     endif
 
+    call lock_io
     if (converged) then
       write(json_unit, json_true_fmtx) 'converged'
     else
       write(json_unit, json_false_fmtx) 'converged'
     endif
+    call unlock_io
 
     if (qp_stop()) exit