Improving trexio export

devel/trexio/NEED

@@ -1,2 +1,6 @@
 ezfio_files
-hartree_fock
+determinants
+mo_one_e_ints
+mo_two_e_ints
+ao_two_e_ints
+ao_one_e_ints

devel/trexio/export_trexio.irp.f

@@ -21,7 +21,11 @@ program export_trexio
     stop -1
   endif
 
-  ! Nuclei
+! ------------------------------------------------------------------------------
+
+! Nuclei
+! ------
+
   rc = trexio_write_nucleus_num(f, nucl_num)
   call check_success(rc)
 
@@ -32,13 +36,16 @@ program export_trexio
   call check_success(rc)
 
   ! Electrons
-!  rc = trexio_write_electron_up_num(f, elec_alpha_num)
-!  call check_success(rc)
+  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)
+  rc = trexio_write_electron_dn_num(f, elec_beta_num)
+  call check_success(rc)
+
+
+! Basis
+! -----
 
-  ! Basis
 !  rc = trexio_write_basis_type(f, 'Gaussian')
 !  call check_success(rc)
 
@@ -46,6 +53,89 @@ program export_trexio
   call check_success(rc)
 
 
+! Atomic orbitals
+! ---------------
+
+  rc = trexio_write_ao_num(f, ao_num)
+  call check_success(rc)
+
+  rc = trexio_write_ao_cartesian(f, 1)
+  call check_success(rc)
+
+
+! One-e AO integrals
+! ------------------
+
+  rc = trexio_write_ao_1e_int_overlap(f,ao_overlap)
+  call check_success(rc)
+
+  rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals)
+  call check_success(rc)
+
+  rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e)
+  call check_success(rc)
+
+  if (do_pseudo) then
+    rc = trexio_write_ao_1e_int_ecp_local(f,ao_pseudo_integrals_local)
+    call check_success(rc)
+
+    rc = trexio_write_ao_1e_int_ecp_non_local(f,ao_pseudo_integrals_non_local)
+    call check_success(rc)
+  endif
+
+  rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals)
+  call check_success(rc)
+
+
+! Molecular orbitals
+! ------------------
+
+!  rc = trexio_write_mo_type(f, mo_label)
+!  call check_success(rc)
+
+  rc = trexio_write_mo_num(f, mo_num)
+  call check_success(rc)
+
+  rc = trexio_write_mo_coef(f, mo_coef)
+  call check_success(rc)
+
+
+! One-e MO integrals
+! ------------------
+
+  rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals)
+  call check_success(rc)
+
+  rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e)
+  call check_success(rc)
+
+  if (do_pseudo) then
+    rc = trexio_write_mo_1e_int_ecp_local(f,mo_pseudo_integrals_local)
+    call check_success(rc)
+
+    rc = trexio_write_mo_1e_int_ecp_non_local(f,mo_pseudo_integrals_non_local)
+    call check_success(rc)
+  endif
+
+  rc = trexio_write_mo_1e_int_core_hamiltonian(f,one_e_dm_mo)
+  call check_success(rc)
+
+
+! RDM
+! ----
+
+!  rc = trexio_write_rdm_one_e(f,one_e_dm_mo)
+!  call check_success(rc)
+!
+!  rc = trexio_write_rdm_one_e_up(f,one_e_dm_mo_alpha_average)
+!  call check_success(rc)
+!
+!  rc = trexio_write_rdm_one_e_dn(f,one_e_dm_mo_beta_average)
+!  call check_success(rc)
+
+
+! ------------------------------------------------------------------------------
+
   rc = trexio_close(f)
   call check_success(rc)
 
@@ -59,7 +149,7 @@ subroutine check_success(rc)
   character*(128)                :: str
   if (rc /= TREXIO_SUCCESS) then
     call trexio_string_of_error(rc,str)
-    print *, str
+    print *, 'TREXIO Error: ' //trim(str)
     stop -1
   endif
 end

devel/trexio/trexio_f.f90

@@ -24,6 +24,15 @@ integer(trexio_exit_code), parameter :: TREXIO_INVALID_ID              = 9
 integer(trexio_exit_code), parameter :: TREXIO_ALLOCATION_FAILED       = 10
 integer(trexio_exit_code), parameter :: TREXIO_HAS_NOT                 = 11
 integer(trexio_exit_code), parameter :: TREXIO_INVALID_NUM             = 12
+integer(trexio_exit_code), parameter :: TREXIO_NUM_ALREADY_EXISTS      = 13
+integer(trexio_exit_code), parameter :: TREXIO_OPEN_ERROR              = 14
+integer(trexio_exit_code), parameter :: TREXIO_LOCK_ERROR              = 15
+integer(trexio_exit_code), parameter :: TREXIO_UNLOCK_ERROR            = 16
+integer(trexio_exit_code), parameter :: TREXIO_FILE_ERROR              = 17
+integer(trexio_exit_code), parameter :: TREXIO_GROUP_READ_ERROR        = 18
+integer(trexio_exit_code), parameter :: TREXIO_GROUP_WRITE_ERROR       = 19
+integer(trexio_exit_code), parameter :: TREXIO_ELEM_READ_ERROR         = 20
+integer(trexio_exit_code), parameter :: TREXIO_ELEM_WRITE_ERROR        = 21
 
 interface
    subroutine trexio_string_of_error (error, string) bind(C, name='trexio_string_of_error_f')
@@ -188,10 +197,10 @@ interface
    end function trexio_has_ao_1e_int_kinetic
 end interface
 interface
-   integer function trexio_has_ao_1e_int_potential (trex_file) bind(C)
+   integer function trexio_has_ao_1e_int_potential_n_e (trex_file) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
-   end function trexio_has_ao_1e_int_potential
+   end function trexio_has_ao_1e_int_potential_n_e
 end interface
 interface
    integer function trexio_has_ao_1e_int_ecp_local (trex_file) bind(C)
@@ -236,10 +245,10 @@ interface
    end function trexio_has_mo_1e_int_kinetic
 end interface
 interface
-   integer function trexio_has_mo_1e_int_potential (trex_file) bind(C)
+   integer function trexio_has_mo_1e_int_potential_n_e (trex_file) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
-   end function trexio_has_mo_1e_int_potential
+   end function trexio_has_mo_1e_int_potential_n_e
 end interface
 interface
    integer function trexio_has_mo_1e_int_ecp_local (trex_file) bind(C)
@@ -265,6 +274,24 @@ interface
      integer(8), intent(in), value :: trex_file
    end function trexio_has_mo_2e_int_eri
 end interface
+interface
+   integer function trexio_has_electron_up_num (trex_file) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+   end function trexio_has_electron_up_num
+end interface
+interface
+   integer function trexio_has_electron_dn_num (trex_file) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+   end function trexio_has_electron_dn_num
+end interface
+interface
+   integer function trexio_has_ao_cartesian (trex_file) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+   end function trexio_has_ao_cartesian
+end interface
 interface
    integer function trexio_has_nucleus_num (trex_file) bind(C)
      use, intrinsic :: iso_c_binding
@@ -469,11 +496,11 @@ interface
    end function trexio_read_ao_1e_int_kinetic_32
 end interface
 interface
-   integer function trexio_read_ao_1e_int_potential_32 (trex_file, dset) bind(C)
+   integer function trexio_read_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      real(4), intent(out) :: dset(*)
-   end function trexio_read_ao_1e_int_potential_32
+   end function trexio_read_ao_1e_int_potential_n_e_32
 end interface
 interface
    integer function trexio_read_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C)
@@ -525,11 +552,11 @@ interface
    end function trexio_read_mo_1e_int_kinetic_32
 end interface
 interface
-   integer function trexio_read_mo_1e_int_potential_32 (trex_file, dset) bind(C)
+   integer function trexio_read_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      real(4), intent(out) :: dset(*)
-   end function trexio_read_mo_1e_int_potential_32
+   end function trexio_read_mo_1e_int_potential_n_e_32
 end interface
 interface
    integer function trexio_read_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C)
@@ -721,11 +748,11 @@ interface
    end function trexio_read_ao_1e_int_kinetic_64
 end interface
 interface
-   integer function trexio_read_ao_1e_int_potential_64 (trex_file, dset) bind(C)
+   integer function trexio_read_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      real(8), intent(out) :: dset(*)
-   end function trexio_read_ao_1e_int_potential_64
+   end function trexio_read_ao_1e_int_potential_n_e_64
 end interface
 interface
    integer function trexio_read_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C)
@@ -777,11 +804,11 @@ interface
    end function trexio_read_mo_1e_int_kinetic_64
 end interface
 interface
-   integer function trexio_read_mo_1e_int_potential_64 (trex_file, dset) bind(C)
+   integer function trexio_read_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      real(8), intent(out) :: dset(*)
-   end function trexio_read_mo_1e_int_potential_64
+   end function trexio_read_mo_1e_int_potential_n_e_64
 end interface
 interface
    integer function trexio_read_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C)
@@ -973,11 +1000,11 @@ interface
    end function trexio_read_ao_1e_int_kinetic
 end interface
 interface
-   integer function trexio_read_ao_1e_int_potential (trex_file, dset) bind(C)
+   integer function trexio_read_ao_1e_int_potential_n_e (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      real(8), intent(out) :: dset(*)
-   end function trexio_read_ao_1e_int_potential
+   end function trexio_read_ao_1e_int_potential_n_e
 end interface
 interface
    integer function trexio_read_ao_1e_int_ecp_local (trex_file, dset) bind(C)
@@ -1029,11 +1056,11 @@ interface
    end function trexio_read_mo_1e_int_kinetic
 end interface
 interface
-   integer function trexio_read_mo_1e_int_potential (trex_file, dset) bind(C)
+   integer function trexio_read_mo_1e_int_potential_n_e (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      real(8), intent(out) :: dset(*)
-   end function trexio_read_mo_1e_int_potential
+   end function trexio_read_mo_1e_int_potential_n_e
 end interface
 interface
    integer function trexio_read_mo_1e_int_ecp_local (trex_file, dset) bind(C)
@@ -1063,6 +1090,27 @@ interface
      real(8), intent(out) :: dset(*)
    end function trexio_read_mo_2e_int_eri
 end interface
+interface
+   integer function trexio_read_electron_up_num_32 (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(4), intent(out) :: num
+   end function trexio_read_electron_up_num_32
+end interface
+interface
+   integer function trexio_read_electron_dn_num_32 (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(4), intent(out) :: num
+   end function trexio_read_electron_dn_num_32
+end interface
+interface
+   integer function trexio_read_ao_cartesian_32 (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(4), intent(out) :: num
+   end function trexio_read_ao_cartesian_32
+end interface
 interface
    integer function trexio_read_nucleus_num_32 (trex_file, num) bind(C)
      use, intrinsic :: iso_c_binding
@@ -1112,6 +1160,27 @@ interface
      integer(4), intent(out) :: num
    end function trexio_read_mo_num_32
 end interface
+interface
+   integer function trexio_read_electron_up_num_64 (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(8), intent(out) :: num
+   end function trexio_read_electron_up_num_64
+end interface
+interface
+   integer function trexio_read_electron_dn_num_64 (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(8), intent(out) :: num
+   end function trexio_read_electron_dn_num_64
+end interface
+interface
+   integer function trexio_read_ao_cartesian_64 (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(8), intent(out) :: num
+   end function trexio_read_ao_cartesian_64
+end interface
 interface
    integer function trexio_read_nucleus_num_64 (trex_file, num) bind(C)
      use, intrinsic :: iso_c_binding
@@ -1161,6 +1230,27 @@ interface
      integer(8), intent(out) :: num
    end function trexio_read_mo_num_64
 end interface
+interface
+   integer function trexio_read_electron_up_num (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(4), intent(out) :: num
+   end function trexio_read_electron_up_num
+end interface
+interface
+   integer function trexio_read_electron_dn_num (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(4), intent(out) :: num
+   end function trexio_read_electron_dn_num
+end interface
+interface
+   integer function trexio_read_ao_cartesian (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(4), intent(out) :: num
+   end function trexio_read_ao_cartesian
+end interface
 interface
    integer function trexio_read_nucleus_num (trex_file, num) bind(C)
      use, intrinsic :: iso_c_binding
@@ -1372,11 +1462,11 @@ interface
    end function trexio_write_ao_1e_int_kinetic_32
 end interface
 interface
-   integer function trexio_write_ao_1e_int_potential_32 (trex_file, dset) bind(C)
+   integer function trexio_write_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      real(4), intent(in) :: dset(*)
-   end function trexio_write_ao_1e_int_potential_32
+   end function trexio_write_ao_1e_int_potential_n_e_32
 end interface
 interface
    integer function trexio_write_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C)
@@ -1428,11 +1518,11 @@ interface
    end function trexio_write_mo_1e_int_kinetic_32
 end interface
 interface
-   integer function trexio_write_mo_1e_int_potential_32 (trex_file, dset) bind(C)
+   integer function trexio_write_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      real(4), intent(in) :: dset(*)
-   end function trexio_write_mo_1e_int_potential_32
+   end function trexio_write_mo_1e_int_potential_n_e_32
 end interface
 interface
    integer function trexio_write_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C)
@@ -1624,11 +1714,11 @@ interface
    end function trexio_write_ao_1e_int_kinetic_64
 end interface
 interface
-   integer function trexio_write_ao_1e_int_potential_64 (trex_file, dset) bind(C)
+   integer function trexio_write_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      real(8), intent(in) :: dset(*)
-   end function trexio_write_ao_1e_int_potential_64
+   end function trexio_write_ao_1e_int_potential_n_e_64
 end interface
 interface
    integer function trexio_write_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C)
@@ -1680,11 +1770,11 @@ interface
    end function trexio_write_mo_1e_int_kinetic_64
 end interface
 interface
-   integer function trexio_write_mo_1e_int_potential_64 (trex_file, dset) bind(C)
+   integer function trexio_write_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      real(8), intent(in) :: dset(*)
-   end function trexio_write_mo_1e_int_potential_64
+   end function trexio_write_mo_1e_int_potential_n_e_64
 end interface
 interface
    integer function trexio_write_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C)
@@ -1876,11 +1966,11 @@ interface
    end function trexio_write_ao_1e_int_kinetic
 end interface
 interface
-   integer function trexio_write_ao_1e_int_potential (trex_file, dset) bind(C)
+   integer function trexio_write_ao_1e_int_potential_n_e (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      real(8), intent(in) :: dset(*)
-   end function trexio_write_ao_1e_int_potential
+   end function trexio_write_ao_1e_int_potential_n_e
 end interface
 interface
    integer function trexio_write_ao_1e_int_ecp_local (trex_file, dset) bind(C)
@@ -1932,11 +2022,11 @@ interface
    end function trexio_write_mo_1e_int_kinetic
 end interface
 interface
-   integer function trexio_write_mo_1e_int_potential (trex_file, dset) bind(C)
+   integer function trexio_write_mo_1e_int_potential_n_e (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      real(8), intent(in) :: dset(*)
-   end function trexio_write_mo_1e_int_potential
+   end function trexio_write_mo_1e_int_potential_n_e
 end interface
 interface
    integer function trexio_write_mo_1e_int_ecp_local (trex_file, dset) bind(C)
@@ -1966,6 +2056,27 @@ interface
      real(8), intent(in) :: dset(*)
    end function trexio_write_mo_2e_int_eri
 end interface
+interface
+   integer function trexio_write_electron_up_num_32 (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(4), intent(in), value :: num
+   end function trexio_write_electron_up_num_32
+end interface
+interface
+   integer function trexio_write_electron_dn_num_32 (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(4), intent(in), value :: num
+   end function trexio_write_electron_dn_num_32
+end interface
+interface
+   integer function trexio_write_ao_cartesian_32 (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(4), intent(in), value :: num
+   end function trexio_write_ao_cartesian_32
+end interface
 interface
    integer function trexio_write_nucleus_num_32 (trex_file, num) bind(C)
      use, intrinsic :: iso_c_binding
@@ -2015,6 +2126,27 @@ interface
      integer(4), intent(in), value :: num
    end function trexio_write_mo_num_32
 end interface
+interface
+   integer function trexio_write_electron_up_num_64 (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(8), intent(in), value :: num
+   end function trexio_write_electron_up_num_64
+end interface
+interface
+   integer function trexio_write_electron_dn_num_64 (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(8), intent(in), value :: num
+   end function trexio_write_electron_dn_num_64
+end interface
+interface
+   integer function trexio_write_ao_cartesian_64 (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(8), intent(in), value :: num
+   end function trexio_write_ao_cartesian_64
+end interface
 interface
    integer function trexio_write_nucleus_num_64 (trex_file, num) bind(C)
      use, intrinsic :: iso_c_binding
@@ -2064,6 +2196,27 @@ interface
      integer(8), intent(in), value :: num
    end function trexio_write_mo_num_64
 end interface
+interface
+   integer function trexio_write_electron_up_num (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(4), intent(in), value :: num
+   end function trexio_write_electron_up_num
+end interface
+interface
+   integer function trexio_write_electron_dn_num (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(4), intent(in), value :: num
+   end function trexio_write_electron_dn_num
+end interface
+interface
+   integer function trexio_write_ao_cartesian (trex_file, num) bind(C)
+     use, intrinsic :: iso_c_binding
+     integer(8), intent(in), value :: trex_file
+     integer(4), intent(in), value :: num
+   end function trexio_write_ao_cartesian
+end interface
 interface
    integer function trexio_write_nucleus_num (trex_file, num) bind(C)
      use, intrinsic :: iso_c_binding