Added interface for NECI

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

src/FCIdump/NEEDED_MODULES

@@ -0,0 +1 @@
+AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils

src/FCIdump/README.rst

@@ -0,0 +1,6 @@
+==============
+FCIdump Module
+==============
+
+Interface for the [NECI](https://github.com/ghb24/NECI_STABLE) Full-CI QMC program.
+

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

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