Set_ezfio_module_energy for DDCI and CAS_SD and and a COMPILE_RUN.md tutorial

Compile.md

@@ -1,13 +0,0 @@
-``$QPACKAGE_ROOT/config`` contains ``ifort.cfg`` and ``gfortran.cfg`` files which
-have the compiler flags that will be used to compile the code. You can edit these
-files to modify the compiling options (This configuration file is parsed by
-``read_compilation_cfg.py``).
-
-To create the Ninja file ::
-
-  create_ninja_build.py --production $QPACKAGE_ROOT/config/ifort.cfg
-
-
-To compile, run ::
-
-  $QPACKAGE_ROOT/ninja/ninja

src/CAS_SD/cas_sd.irp.f

@@ -52,7 +52,7 @@ program full_ci
     print *,  'E        = ', CI_energy
     print *,  'E+PT2    = ', CI_energy+pt2
     print *,  '-----'
-    call ezfio_set_full_ci_energy(CI_energy)
+    call ezfio_set_cas_sd_energy(CI_energy)
     if (abort_all) then
       exit
     endif

src/CISD_SC2_selected/cisd_sc2_selection.irp.f

@@ -67,7 +67,7 @@ program cisd_sc2_selected
     ! W r i t e _ o n _ d i s k !
     ! =~=~=~=~=~=~=~=~=~=~=~=~=~!
 
-    call ezfio_set_full_ci_energy(CI_SC2_energy(1))
+    call ezfio_set_cisd_sc2_selected_energy(CI_SC2_energy(1))
 
   enddo
   N_det = min(N_det_max,N_det)
@@ -110,7 +110,7 @@ program cisd_sc2_selected
     ! W r i t e _ o n _ d i s k !
     ! =~=~=~=~=~=~=~=~=~=~=~=~=~!
 
-    call ezfio_set_full_ci_energy_pt2(CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i))
+    call ezfio_set_cisd_sc2_selected_energy_pt2(CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i))
   endif
   call save_wavefunction
   deallocate(pt2,norm_pert,H_pert_diag)

src/DDCI_selected/EZFIO.cfg

@@ -0,0 +1,4 @@
+[energy]
+type: double precision
+doc: "Calculated CAS-SD energy"
+interface: output

src/DDCI_selected/ddci.irp.f

@@ -49,7 +49,7 @@ program full_ci
     print *,  'E        = ', CI_energy
     print *,  'E+PT2    = ', CI_energy+pt2
     print *,  '-----'
-    call ezfio_set_full_ci_energy(CI_energy)
+    call ezfio_set_ddci_selected_energy(CI_energy)
     if (abort_all) then
       exit
     endif