From 2f340f4841a986b47362f9e057fa04434a4eaeca Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 24 Jun 2019 15:32:26 +0200
Subject: [PATCH] CAS-CI with no vvvv

---
 src/casscf/NEED           |  3 +++
 src/casscf/README.rst     |  5 +++++
 src/casscf/casscf.irp.f   | 14 ++++++++++++++
 src/casscf/class.irp.f    | 12 ++++++++++++
 src/cipsi/selection.irp.f | 10 ++++++++++
 src/fci/class.irp.f       |  2 ++
 6 files changed, 46 insertions(+)
 create mode 100644 src/casscf/NEED
 create mode 100644 src/casscf/README.rst
 create mode 100644 src/casscf/casscf.irp.f
 create mode 100644 src/casscf/class.irp.f

diff --git a/src/casscf/NEED b/src/casscf/NEED
new file mode 100644
index 00000000..d7aff476
--- /dev/null
+++ b/src/casscf/NEED
@@ -0,0 +1,3 @@
+cipsi
+selectors_full
+generators_cas 
diff --git a/src/casscf/README.rst b/src/casscf/README.rst
new file mode 100644
index 00000000..08bfd95b
--- /dev/null
+++ b/src/casscf/README.rst
@@ -0,0 +1,5 @@
+======
+casscf
+======
+
+|CASSCF| program with the CIPSI algorithm.
diff --git a/src/casscf/casscf.irp.f b/src/casscf/casscf.irp.f
new file mode 100644
index 00000000..28f56069
--- /dev/null
+++ b/src/casscf/casscf.irp.f
@@ -0,0 +1,14 @@
+program casscf_new
+  implicit none
+  BEGIN_DOC
+! TODO : Put the documentation of the program here
+  END_DOC
+  no_vvvv_integrals = .True.
+  SOFT_TOUCH no_vvvv_integrals
+  call run
+end
+
+subroutine run
+  implicit none
+  call run_cipsi
+end
diff --git a/src/casscf/class.irp.f b/src/casscf/class.irp.f
new file mode 100644
index 00000000..7360a661
--- /dev/null
+++ b/src/casscf/class.irp.f
@@ -0,0 +1,12 @@
+ BEGIN_PROVIDER [ logical, do_only_1h1p ]
+&BEGIN_PROVIDER [ logical, do_only_cas  ]
+&BEGIN_PROVIDER [ logical, do_ddci ]
+ implicit none
+ BEGIN_DOC
+ ! In the CAS case, all those are always false except do_only_cas
+ END_DOC
+ do_only_cas  = .True.
+ do_only_1h1p = .False.
+ do_ddci = .False.
+END_PROVIDER
+
diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f
index df31bc39..062b44bf 100644
--- a/src/cipsi/selection.irp.f
+++ b/src/cipsi/selection.irp.f
@@ -683,6 +683,16 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
       if( sum(abs(mat(1:N_states, p1, p2))) == 0d0) cycle
       call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
 
+      if (do_only_cas) then
+        integer, external :: number_of_holes, number_of_particles
+        if (number_of_particles(det)>0) then
+          cycle
+        endif
+        if (number_of_holes(det)>0) then
+          cycle
+        endif
+      endif
+
       if (do_ddci) then
         logical, external  :: is_a_two_holes_two_particles
         if (is_a_two_holes_two_particles(det)) then
diff --git a/src/fci/class.irp.f b/src/fci/class.irp.f
index 425691ae..b4a68ac2 100644
--- a/src/fci/class.irp.f
+++ b/src/fci/class.irp.f
@@ -1,10 +1,12 @@
  BEGIN_PROVIDER [ logical, do_only_1h1p ]
+&BEGIN_PROVIDER [ logical, do_only_cas  ]
 &BEGIN_PROVIDER [ logical, do_ddci ]
  implicit none
  BEGIN_DOC
  ! In the FCI case, all those are always false
  END_DOC
  do_only_1h1p = .False.
+ do_only_cas  = .False.
  do_ddci = .False.
 END_PROVIDER