From f735a6f7c4d1fcb26ee61f306c83bf94d354dd6c Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 19 Jan 2015 10:41:58 +0100
Subject: [PATCH] Added interface for NECI

---
 src/FCIdump/ASSUMPTIONS.rst |  0
 src/FCIdump/Makefile        |  8 ++++++
 src/FCIdump/NEEDED_MODULES  |  1 +
 src/FCIdump/README.rst      |  6 +++++
 src/FCIdump/fcidump.irp.f   | 50 +++++++++++++++++++++++++++++++++++++
 src/NEEDED_MODULES          |  2 +-
 6 files changed, 66 insertions(+), 1 deletion(-)
 create mode 100644 src/FCIdump/ASSUMPTIONS.rst
 create mode 100644 src/FCIdump/Makefile
 create mode 100644 src/FCIdump/NEEDED_MODULES
 create mode 100644 src/FCIdump/README.rst
 create mode 100644 src/FCIdump/fcidump.irp.f

diff --git a/src/FCIdump/ASSUMPTIONS.rst b/src/FCIdump/ASSUMPTIONS.rst
new file mode 100644
index 00000000..e69de29b
diff --git a/src/FCIdump/Makefile b/src/FCIdump/Makefile
new file mode 100644
index 00000000..b2ea1de1
--- /dev/null
+++ b/src/FCIdump/Makefile
@@ -0,0 +1,8 @@
+default: all
+
+# Define here all new external source files and objects.Don't forget to prefix the
+# object files with IRPF90_temp/
+SRC=
+OBJ=
+
+include $(QPACKAGE_ROOT)/src/Makefile.common
diff --git a/src/FCIdump/NEEDED_MODULES b/src/FCIdump/NEEDED_MODULES
new file mode 100644
index 00000000..26097b8b
--- /dev/null
+++ b/src/FCIdump/NEEDED_MODULES
@@ -0,0 +1 @@
+AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
diff --git a/src/FCIdump/README.rst b/src/FCIdump/README.rst
new file mode 100644
index 00000000..170e623f
--- /dev/null
+++ b/src/FCIdump/README.rst
@@ -0,0 +1,6 @@
+==============
+FCIdump Module
+==============
+
+Interface for the [NECI](https://github.com/ghb24/NECI_STABLE) Full-CI QMC program.
+
diff --git a/src/FCIdump/fcidump.irp.f b/src/FCIdump/fcidump.irp.f
new file mode 100644
index 00000000..f93c1128
--- /dev/null
+++ b/src/FCIdump/fcidump.irp.f
@@ -0,0 +1,50 @@
+program fcidump
+  implicit none
+
+  integer :: i,j,k,l
+  integer :: ii(8), jj(8), kk(8),ll(8)
+  integer*8 :: m
+  character*(2), allocatable :: A(:)
+
+  print *, '&FCI NORB=', mo_tot_num, ', NELEC=', elec_num, &
+   ', MS2=', (elec_alpha_num-elec_beta_num), ','
+  allocate (A(mo_tot_num))
+  A = '1,'
+  print *, 'ORBSYM=', (A(i), i=1,mo_tot_num) 
+  print *,'ISYM=0,'
+  print *,'/'
+  deallocate(A)
+  
+  integer*8 :: i8, k1
+  integer(key_kind), allocatable :: keys(:)
+  double precision, allocatable  :: values(:)
+  integer(cache_map_size_kind)   :: n_elements, n_elements_max
+  PROVIDE mo_bielec_integrals_in_map
+
+  double precision :: get_mo_bielec_integral, integral
+
+  do l=1,mo_tot_num
+   do k=1,mo_tot_num
+    do j=l,mo_tot_num
+     do i=k,mo_tot_num
+       if (i>=j) then
+          integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
+          if (dabs(integral) > mo_integrals_threshold) then 
+            print *, integral, i,k,j,l
+          endif
+       end if
+     enddo
+    enddo
+   enddo
+  enddo
+
+  do j=1,mo_tot_num
+   do i=j,mo_tot_num
+      integral = mo_mono_elec_integral(i,j)
+      if (dabs(integral) > mo_integrals_threshold) then 
+        print *, integral, i,j,0,0
+      endif
+   enddo
+  enddo
+  print *, 0.d0, 0, 0, 0, 0
+end
diff --git a/src/NEEDED_MODULES b/src/NEEDED_MODULES
index 36f2dc69..2eb60f03 100644
--- a/src/NEEDED_MODULES
+++ b/src/NEEDED_MODULES
@@ -1 +1 @@
-AOs BiInts Bitmask Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full Utils Molden
+AOs BiInts Bitmask Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full Utils Molden FCIdump