devel/mpn/generate_fci.irp.f

@@ -40,11 +40,7 @@ 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
 
@@ -63,11 +59,7 @@ IRP_ENDIF
     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

@@ -1,12 +0,0 @@
-[trexio_backend]
-type: integer
-doc: Back-end used in TREXIO. 0: HDF5, 1:Text
-interface: ezfio, ocaml, provider
-default: 0
-
-[trexio_file]
-type: character*(256)
-doc: Name of the exported TREXIO file
-interface: ezfio, ocaml, provider
-default: None
-

devel/trexio/LIB

@@ -1 +0,0 @@
--L/home/scemama/TREX/trexio/_install/lib -L/usr/lib/x86_64-linux-gnu/hdf5/serial -ltrexio -lm -lpthread -lhdf5_hl -lhdf5

devel/trexio/NEED

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

devel/trexio/README.rst

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

devel/trexio/export_trexio.irp.f

@@ -1,67 +0,0 @@
-program export_trexio
-  use trexio
-  implicit none
-  BEGIN_DOC
-  !     Exports the wave function in TREXIO format
-  END_DOC
-
-  integer(8)                     :: f ! TREXIO file handle
-  integer                        :: rc
-
-  print *, 'TREXIO file : '//trim(trexio_filename)
-  print *, ''
-
-  if (trexio_backend == 0) then
-    f = trexio_open(trexio_filename, 'w', TREXIO_HDF5)
-  else if (trexio_backend == 1) then
-    f = trexio_open(trexio_filename, 'w', TREXIO_TEXT)
-  endif
-  if (f == 0) then
-    print *, 'Unable to open TREXIO file for writing'
-    stop -1
-  endif
-
-  ! Nuclei
-  rc = trexio_write_nucleus_num(f, nucl_num)
-  call check_success(rc)
-
-  rc = trexio_write_nucleus_charge(f, nucl_charge)
-  call check_success(rc)
-
-  rc = trexio_write_nucleus_coord(f, nucl_coord_transp)
-  call check_success(rc)
-
-  ! Electrons
-!  rc = trexio_write_electron_up_num(f, elec_alpha_num)
-!  call check_success(rc)
-!
-!  rc = trexio_write_electron_dn_num(f, elec_beta_num)
-!  call check_success(rc)
-
-  ! Basis
-!  rc = trexio_write_basis_type(f, 'Gaussian')
-!  call check_success(rc)
-
-  rc = trexio_write_basis_shell_num(f, sum(Nucl_num_shell_Aos))
-  call check_success(rc)
-
-
-  rc = trexio_close(f)
-  call check_success(rc)
-
-end
-
-
-subroutine check_success(rc)
-  use trexio
-  implicit none
-  integer, intent(in)            :: rc
-  character*(128)                :: str
-  if (rc /= TREXIO_SUCCESS) then
-    call trexio_string_of_error(rc,str)
-    print *, str
-    stop -1
-  endif
-end
-
-! -*- mode: f90 -*-