devel/cassdtq/generators.irp.f

@@ -31,11 +31,11 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
   call write_int(6,N_det_generators,'Number of generators')
 END_PROVIDER
 
- BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det) ]
-&BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det,N_states) ]
-&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,N_det) ]
-&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (N_det,N_states) ]
-&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (N_det) ]
+ BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
+&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
+&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
+&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
+&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
   implicit none
   BEGIN_DOC
   ! For Single reference wave functions, the generator is the

devel/trexio/import_trexio_integrals.irp.f

@@ -35,7 +35,7 @@ subroutine run
 
 
 
-  if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
+  if (trexio_has_nucleus_repulsion(f)) then
     rc = trexio_read_nucleus_repulsion(f, s)
     if (rc /= TREXIO_SUCCESS) then
       print *, irp_here

devel/trexio/trexio_f.f90

@@ -166,7 +166,7 @@ character(len = 12) :: TREXIO_PACKAGE_VERSION = "2.2.0"
 integer :: TREXIO_VERSION_MAJOR = 2
 integer :: TREXIO_VERSION_MINOR = 2
 integer :: TREXIO_VERSION_PATCH = 0
-character(len = 64) :: TREXIO_GIT_HASH = "6edb5a39d7cd093df621dcd10b9a90b0c70b8170"
+character(len = 64) :: TREXIO_GIT_HASH = "dc783bc1e03a48b3d3d020edf6ce349d533dc8d6"
 
 interface
    integer(trexio_exit_code) function trexio_delete_metadata (trex_file) bind(C)
@@ -2913,6 +2913,15 @@ interface
    end function trexio_write_mo_num_32
 end interface
 
+interface
+   integer(trexio_exit_code) function trexio_write_determinant_num_32 (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     import
+     integer(c_int64_t), intent(in), value :: trex_file
+     integer(c_int32_t), intent(in), value :: num
+   end function trexio_write_determinant_num_32
+end interface
+
 interface
    integer(trexio_exit_code) function trexio_write_state_num_32 (trex_file, num) bind(C)
      use, intrinsic :: iso_c_binding
@@ -3057,6 +3066,15 @@ interface
    end function trexio_write_mo_num_64
 end interface
 
+interface
+   integer(trexio_exit_code) function trexio_write_determinant_num_64 (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     import
+     integer(c_int64_t), intent(in), value :: trex_file
+     integer(c_int64_t), intent(in), value :: num
+   end function trexio_write_determinant_num_64
+end interface
+
 interface
    integer(trexio_exit_code) function trexio_write_state_num_64 (trex_file, num) bind(C)
      use, intrinsic :: iso_c_binding
@@ -3201,6 +3219,15 @@ interface
    end function trexio_write_mo_num
 end interface
 
+interface
+   integer(trexio_exit_code) function trexio_write_determinant_num (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     import
+     integer(c_int64_t), intent(in), value :: trex_file
+     integer(c_int32_t), intent(in), value :: num
+   end function trexio_write_determinant_num
+end interface
+
 interface
    integer(trexio_exit_code) function trexio_write_state_num (trex_file, num) bind(C)
      use, intrinsic :: iso_c_binding
@@ -4600,15 +4627,6 @@ interface
      integer(c_int64_t), intent(in), value :: trex_file
    end function trexio_has_determinant_coefficient
 end interface
-
-interface
-   integer(trexio_exit_code) function trexio_get_int64_num (trex_file, num) bind(C)
-     use, intrinsic :: iso_c_binding
-     import
-     integer(c_int64_t), intent(in), value :: trex_file
-     integer(c_int32_t), intent(out) :: num
-   end function trexio_get_int64_num
-end interface
 interface
    integer(trexio_exit_code) function trexio_read_determinant_list(trex_file, &
                                               offset_file, buffer_size, list) bind(C)
@@ -4816,7 +4834,7 @@ subroutine trexio_assert(trexio_rc, check_rc, success_message)
   else
     call trexio_string_of_error(trexio_rc, str)
     print *, trim(str)
-    stop 1
+    error stop 1
   endif
 
 end subroutine trexio_assert