Start writing trexio file

devel/mpn/generate_fci.irp.f

@@ -40,7 +40,11 @@ subroutine generate_fci_space
     endif
     t = ior(u,u-1)
     t1 = t+1
+IRP_IF WITHOUT_TRAILZ
+    t2 = shiftr((iand(not(t),t1)-1), popcnt(ieor(u,u-1)))
+IRP_ELSE
     t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
+IRP_ENDIF
     u = ior(t1,t2)
   enddo
 
@@ -59,7 +63,11 @@ subroutine generate_fci_space
     endif
     t = ior(u,u-1)
     t1 = t+1
+IRP_IF WITHOUT_TRAILZ
+    t2 = shiftr((iand(not(t),t1)-1), popcnt(ieor(u,u-1)))
+IRP_ELSE
     t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
+IRP_ENDIF
     u = ior(t1,t2)
   enddo
 

devel/trexio/EZFIO.cfg

@@ -0,0 +1,6 @@
+[backend]
+type: integer
+doc: Back-end used in TREXIO. 0: HDF5, 1:Text
+interface: ezfio, ocaml, provider
+default: 0
+

devel/trexio/LIB

@@ -0,0 +1,2 @@
+-ltrexio
+

devel/trexio/NEED

@@ -0,0 +1,2 @@
+ezfio_files
+hartree_fock

devel/trexio/README.rst

@@ -0,0 +1,4 @@
+======
+trexio
+======
+

devel/trexio/export_trexio.irp.f

@@ -0,0 +1,18 @@
+program trexio
+      use trexio
+      implicit none
+      BEGIN_DOC
+!     Exports the wave function in TREXIO format
+      END_DOC
+      
+      integer(8) :: trexio_file
+      integer    :: rc
+
+      character*(256) :: filename
+      
+      filename = trim(ezfio_work_dir)//'/trexio.h5'
+! Electrons
+
+end
+
+! -*- mode: f90 -*-

devel/trexio/trexio.irp.f

@@ -0,0 +1,8 @@
+BEGIN_PROVIDER [ character*(1024), trexio_filename ]
+ implicit none
+ BEGIN_DOC
+ ! Name of the TREXIO file
+ END_DOC
+ filename = trim(ezfio_work_dir)//'/trexio.h5'
+END_PROVIDER
+