From f985e072118449448d826d71b7f18746d63920c5 Mon Sep 17 00:00:00 2001
From: Manu <emmanuel_giner_jr@hotmail.fr>
Date: Thu, 5 Jun 2014 02:45:31 +0200
Subject: [PATCH] Better selection

---
 setup_environment.sh                           |  6 +++++-
 src/CISD_SC2_selected/H_apply.irp.f            | 10 ++++++++++
 src/CISD_SC2_selected/cisd_sc2_selection.irp.f | 11 ++++++++---
 src/Perturbation/pert_sc2.irp.f                | 15 ++++++++-------
 4 files changed, 31 insertions(+), 11 deletions(-)
 create mode 100644 src/CISD_SC2_selected/H_apply.irp.f

diff --git a/setup_environment.sh b/setup_environment.sh
index 62b579ed..23f689dd 100755
--- a/setup_environment.sh
+++ b/setup_environment.sh
@@ -5,6 +5,9 @@
 # Mon Apr  7 15:41:19 CEST 2014
 
 QPACKAGE_ROOT=${PWD}
+echo $QPACKAGE_ROOT
+IRPF90=${QPACKAGE_ROOT}/irpf90/bin/irpf90
+echo $IRPF90
 
 if [[ -z ${IRPF90} ]] ;
 then
@@ -16,6 +19,7 @@ then
       exit 1
     fi
 fi
+echo $IRPF90
 
 cat << EOF > quantum_package.rc
 export IRPF90=${IRPF90}
@@ -34,6 +38,6 @@ fi
 
 if [[ ! -d ${QPACKAGE_ROOT}/EZFIO ]]
 then
-  echo "Error in IRPF90 installation"
+  echo "Error in EZFIO  installation"
   exit 1
 fi
diff --git a/src/CISD_SC2_selected/H_apply.irp.f b/src/CISD_SC2_selected/H_apply.irp.f
new file mode 100644
index 00000000..29248bc5
--- /dev/null
+++ b/src/CISD_SC2_selected/H_apply.irp.f
@@ -0,0 +1,10 @@
+use bitmasks
+BEGIN_SHELL [ /usr/bin/env python ]
+from generate_h_apply import *
+from perturbation import perturbations
+
+s = H_apply("PT2",openmp=True)
+s.set_perturbation("epstein_nesbet_sc2_projected")
+print s
+END_SHELL
+
diff --git a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f
index 2eec29eb..b90dc9ea 100644
--- a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f
+++ b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f
@@ -13,7 +13,7 @@ program cisd_sc2_selected
   pt2 = 1.d0
   perturbation = "epstein_nesbet_sc2_projected"
   E_old(1) = HF_energy
-  do while (maxval(abs(pt2(1:N_st))) > 1.d-10)
+  do while (maxval(abs(pt2(1:N_st))) > 1.d-2)
     print*,'----'
     print*,''
     call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag,  N_st)
@@ -34,6 +34,10 @@ program cisd_sc2_selected
       exit
     endif
   enddo
+
+  print*,'coucou'
+  pt2 = 0.d0
+  call H_apply_PT2(pt2, norm_pert, H_pert_diag,  N_st)
   do i = 1, N_st
    max = 0.d0
 
@@ -51,9 +55,9 @@ program cisd_sc2_selected
    integer :: imax
    print *,  'PT2(SC2)                     = ', pt2(i)
    print *,  'E(SC2)                       = ', CI_SC2_energy(i)
-   print *,  'E_before(SC2)+PT2(SC2)       = ', (E_old(i)+pt2(i))
+   print *,  'E_before(SC2)+PT2(SC2)       = ', (CI_SC2_energy(i)+pt2(i))
    if(i==1)then
-    print *,  'E(SC2)+PT2(projctd)SC2       = ', (E_old(i)+H_pert_diag(i))
+    print *,  'E(SC2)+PT2(projctd)SC2       = ', (CI_SC2_energy(i)+H_pert_diag(i))
    endif
 
    print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i))
@@ -61,5 +65,6 @@ program cisd_sc2_selected
    print*,'degree of excitation of such determinant : ',degree
    
   enddo
+  print*,'coucou'
   deallocate(pt2,norm_pert,H_pert_diag)
 end
diff --git a/src/Perturbation/pert_sc2.irp.f b/src/Perturbation/pert_sc2.irp.f
index 15b81377..bfeac1d9 100644
--- a/src/Perturbation/pert_sc2.irp.f
+++ b/src/Perturbation/pert_sc2.irp.f
@@ -55,14 +55,15 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
 
   do i =2,N_st
     H_pert_diag(i) = h
-    if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
-      c_pert(i) = -1.d0
-      e_2_pert(i) = -2.d0
-    else if  (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
-      c_pert(i) = i_H_psi_array(i) / (CI_SC2_electronic_energy(i) - h)
-      e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
+!   if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
+!     c_pert(i) = -1.d0
+!     e_2_pert(i) = -2.d0
+!   else if  (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
+    if  (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
+      c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
+      e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
     else
-      c_pert(i) = -1.d0
+      c_pert(i) = i_H_psi_array(i)
       e_2_pert(i) = -dabs(i_H_psi_array(i))
     endif
   enddo