save energy in ezfio

ocaml/Input_ao_basis.ml

@@ -16,6 +16,7 @@ module Ao_basis : sig
   ;;
   val read : unit -> t option
   val to_string : t -> string
+  val write  : t -> unit
   val to_md5 : t -> MD5.t
   val to_rst : t -> Rst_string.t
 end = struct
@@ -132,6 +133,34 @@ end = struct
   ;;
     
 
+ 
+  let write_md5 b =
+    to_md5 b
+    |> MD5.to_string 
+    |> Ezfio.set_ao_basis_ao_md5 
+  ;;
+
+  let write_ao_basis name =
+    AO_basis_name.to_string name
+    |> Ezfio.set_ao_basis_ao_basis
+  ;;
+
+  let write b =
+   let { ao_basis        ;
+         ao_num          ;
+         ao_prim_num     ;
+         ao_prim_num_max ;
+         ao_nucl         ;
+         ao_power        ;
+         ao_coef         ;
+         ao_expo         ;
+       } = b
+     in
+     write_md5 b ;
+     write_ao_basis ao_basis;
+  ;;
+
+
   let read () =
     if (Ezfio.has_ao_basis_ao_basis ()) then
       begin

ocaml/Makefile

@@ -1,5 +1,7 @@
 # Check if QPACKAGE_ROOT is defined
 
+.NOPARALLEL:
+
 ifndef QPACKAGE_ROOT
 $(info  -------------------- Error --------------------)
 $(info  QPACKAGE_ROOT undefined. Source the quantum_package.rc script)

ocaml/qp_create_ezfio_from_xyz.ml

@@ -214,6 +214,12 @@ let run ?o b c m xyz_file =
   ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
   Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
   ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
+
+  
+  match Input.Ao_basis.read () with
+  | None -> failwith "Error in basis"
+  | Some x -> Input.Ao_basis.write x
+ 
 ;;
 
 let command = 

ocaml/qptypes_generator.ml

@@ -97,6 +97,8 @@ let input_data = "
 
 * MD5 : string
   assert ((String.length x) = 32);
+  assert (String.fold x ~init:true ~f:(fun accu x ->
+     accu && (x < 'g')));
 
 * Rst_string : string
 

src/Full_CI/NEEDED_MODULES

@@ -1 +1,2 @@
-AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_full Hartree_Fock MonoInts MOs Nuclei Output Selectors_full Utils Perturbation
+AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full Utils
+

src/Full_CI/full_ci.ezfio_config

@@ -2,3 +2,5 @@ full_ci
   n_det_max_fci  integer 
   pt2_max        double precision
   do_pt2_end     logical
+  energy         double precision
+  energy_pt2     double precision

src/Full_CI/full_ci.irp.f

@@ -49,6 +49,7 @@ program full_ci
     print *,  'E        = ', CI_energy
     print *,  'E+PT2    = ', CI_energy+pt2
     print *,  '-----'
+    call ezfio_set_full_ci_energy(CI_energy)
     if (abort_all) then
       exit
     endif
@@ -70,6 +71,7 @@ program full_ci
     print *,  'E        = ', CI_energy
     print *,  'E+PT2    = ', CI_energy+pt2
     print *,  '-----'
+    call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
    endif
   deallocate(pt2,norm_pert)
 end

src/Hartree_Fock/damping_SCF.irp.f

@@ -119,5 +119,7 @@ subroutine damping_SCF
   call write_double(output_hartree_fock, HF_energy, 'Hartree-Fock energy')
   call write_time(output_hartree_fock)
 
+  call ezfio_set_hartree_fock_energy(HF_energy)
+
   deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta)
 end

src/Hartree_Fock/hartree_fock.ezfio_config

@@ -1,4 +1,5 @@
 hartree_fock
   thresh_scf       double precision
   n_it_scf_max     integer
+  energy           double precision
 

src/MOGuess/H_CORE_guess.irp.f

@@ -5,7 +5,7 @@ program H_CORE_guess
   TOUCH mo_coef
   label = "Guess"
   call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),label)
+  print *,  'save mos'
   call save_mos
   
-  
 end

src/NEEDED_MODULES

@@ -1 +1,2 @@
-AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils
+AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils
+