Import WF from TREXIO

devel/trexio/export_trexio.irp.f

@@ -12,8 +12,8 @@ subroutine run
   !     Exports the wave function in TREXIO format
   END_DOC
 
-  integer(8)                     :: f ! TREXIO file handle
-  integer                        :: rc
+  integer(trexio_t)              :: f ! TREXIO file handle
+  integer(trexio_exit_code)      :: rc
   double precision, allocatable  :: factor(:)
 
   print *, 'TREXIO file : '//trim(trexio_filename)
@@ -472,7 +472,11 @@ subroutine run
 
     icount = 0_8
     offset = 0_8
+    rc = trexio_write_state_num(f, n_states)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
     rc = trexio_set_state (f, 0)
+    call trexio_assert(rc, TREXIO_SUCCESS)
     do k=1,n_det
        icount += 1_8
        det_buffer(1:nint, 1:2, icount) = psi_det(1:N_int, 1:2, k)

devel/trexio/import_trexio_determinants.irp.f

@@ -0,0 +1,79 @@
+program import_determinants_ao
+  call run
+end
+
+subroutine run
+  use trexio
+  use map_module
+  implicit none
+  BEGIN_DOC
+! Program to import determinants from TREXIO
+  END_DOC
+
+  integer(trexio_t)              :: f ! TREXIO file handle
+  integer(trexio_exit_code)      :: rc
+
+  integer :: m
+
+  double precision, allocatable :: coef_buffer(:,:)
+  integer*8       , allocatable :: det_buffer(:,:,:)
+
+  f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
+  if (f == 0_8) then
+    print *, 'Unable to open TREXIO file for reading'
+    print *, 'rc = ', rc
+    stop -1
+  endif
+
+
+
+  ! Determinants
+  ! ------------
+
+  integer :: nint, nstates
+  integer :: bufsize
+
+  rc = trexio_read_state_num(f, nstates)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+!  rc = trexio_read_determinant_int64_num(f, nint)
+!  call trexio_assert(rc, TREXIO_SUCCESS)
+  nint = N_int
+  if (nint /= N_int) then
+     stop 'Problem with N_int'
+  endif
+
+  integer*8 :: offset, icount
+
+  rc = trexio_read_determinant_num(f, bufsize)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+  print *, 'N_det = ', bufsize
+
+  allocate ( det_buffer(nint, 2, bufsize), coef_buffer(bufsize, n_states) )
+
+
+  offset = 0_8
+  icount = bufsize
+
+  rc = trexio_read_determinant_list(f, offset, icount, det_buffer)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+  if (icount /= bufsize) then
+      print *, 'error: bufsize /= N_det: ', bufsize, icount
+      stop -1
+  endif
+
+  do m=1,nstates
+    rc = trexio_set_state(f, m-1)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+    rc = trexio_read_determinant_coefficient(f, offset, icount, coef_buffer(1,m))
+    call trexio_assert(rc, TREXIO_SUCCESS)
+    if (icount /= bufsize) then
+        print *, 'error: bufsize /= N_det for state', m, ':', icount, bufsize
+        stop -1
+    endif
+  enddo
+
+  call save_wavefunction_general(bufsize,nstates,det_buffer,size(coef_buffer,1),coef_buffer)
+
+
+end

devel/trexio/import_trexio_integrals.irp.f

@@ -10,8 +10,8 @@ subroutine run
 ! Program to import integrals from TREXIO
   END_DOC
 
-  integer(8)                     :: f ! TREXIO file handle
-  integer                        :: rc
+  integer(trexio_t)              :: f ! TREXIO file handle
+  integer(trexio_exit_code)      :: rc
 
   integer ::i,j,k,l,m
   double precision :: integral