Coord

devel/trexio/EZFIO.cfg

@@ -1,6 +1,12 @@
-[backend]
+[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

@@ -1,2 +1 @@
--ltrexio
-
+-L/home/scemama/TREX/trexio/_install/lib -L/usr/lib/x86_64-linux-gnu/hdf5/serial -ltrexio -lm -lpthread -lhdf5_hl -lhdf5

devel/trexio/export_trexio.irp.f

@@ -1,18 +1,67 @@
-program trexio
-      use trexio
-      implicit none
-      BEGIN_DOC
-!     Exports the wave function in TREXIO format
-      END_DOC
+program export_trexio
+  use trexio
+  implicit none
+  BEGIN_DOC
+  !     Exports the wave function in TREXIO format
+  END_DOC
 
-      integer(8) :: trexio_file
-      integer    :: rc
+  integer(8)                     :: f ! TREXIO file handle
+  integer                        :: rc
 
-      character*(256) :: filename
+  print *, 'TREXIO file : '//trim(trexio_filename)
+  print *, ''
 
-      filename = trim(ezfio_work_dir)//'/trexio.h5'
-! Electrons
+  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 -*-

devel/trexio/trexio.irp.f

@@ -1,8 +0,0 @@
-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
-