Update trexio module

devel/trexio/export_trexio.irp.f

@@ -21,13 +21,12 @@ subroutine run
 
   call system('rm -rf '//trim(trexio_filename)//'.bak')
   call system('mv '//trim(trexio_filename)//' '//trim(trexio_filename)//'.bak')
-!  call system('mv '//trim(trexio_filename)//' '//trim(trexio_filename)''//.bak)
   if (backend == 0) then
     f = trexio_open(trexio_filename, 'w', TREXIO_HDF5, rc)
   else if (backend == 1) then
     f = trexio_open(trexio_filename, 'w', TREXIO_TEXT, rc)
   endif
-  if (f == 0) then
+  if (f == 0_8) then
     print *, 'Unable to open TREXIO file for writing'
     print *, 'rc = ', rc
     stop -1
@@ -270,10 +269,7 @@ subroutine run
   call check_success(rc)
 
   if (do_pseudo) then
-    rc = trexio_write_ao_1e_int_ecp_local(f,ao_pseudo_integrals_local)
+    rc = trexio_write_ao_1e_int_ecp(f, ao_pseudo_integrals_local + ao_pseudo_integrals_non_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
 
@@ -355,10 +351,7 @@ subroutine run
   call check_success(rc)
 
   if (do_pseudo) then
-    rc = trexio_write_mo_1e_int_ecp_local(f,mo_pseudo_integrals_local)
+    rc = trexio_write_mo_1e_int_ecp(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
 

devel/trexio/import_trexio_integrals.irp.f

@@ -13,14 +13,19 @@ subroutine run
   integer(8)                     :: f ! TREXIO file handle
   integer                        :: rc
 
-  integer ::i,j,k,l
+  integer ::i,j,k,l,m
   double precision :: integral
-  double precision, allocatable :: A(:,:)
 
-  integer             :: n_integrals
+  integer                          :: n_integrals
   integer(key_kind), allocatable   :: buffer_i(:)
   real(integral_kind), allocatable :: buffer_values(:)
 
+
+  double precision, allocatable :: A(:,:)
+  double precision, allocatable :: V(:)
+  integer         , allocatable :: Vi(:,:)
+  double precision, allocatable :: s
+
   f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
   if (f == 0_8) then
     print *, 'Unable to open TREXIO file for reading'
@@ -29,10 +34,6 @@ subroutine run
   endif
 
 
-  double precision, allocatable :: A(:,:)
-  double precision, allocatable :: V(:)
-  double precision, allocatable :: s
-  allocate(A(ao_num, ao_num))
 
   if (trexio_has_nucleus_repulsion(f)) then
     rc = trexio_read_nucleus_repulsion(f, s)
@@ -45,6 +46,11 @@ subroutine run
     call ezfio_set_nuclei_io_nuclear_repulsion('Read')
   endif
 
+  ! AO integrals
+  ! ------------
+
+  allocate(A(ao_num, ao_num))
+
 
   if (trexio_has_ao_1e_int_overlap(f) == TREXIO_SUCCESS) then
     rc = trexio_read_ao_1e_int_overlap(f, A)
@@ -68,16 +74,16 @@ subroutine run
     call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
   endif
 
-  if (trexio_has_ao_1e_int_ecp(f) == TREXIO_SUCCESS) then
+!  if (trexio_has_ao_1e_int_ecp(f) == TREXIO_SUCCESS) then
-    rc = trexio_read_ao_1e_int_ecp(f, A)
+!    rc = trexio_read_ao_1e_int_ecp(f, A)
-    if (rc /= TREXIO_SUCCESS) then
+!    if (rc /= TREXIO_SUCCESS) then
-      print *, irp_here
+!      print *, irp_here
-      print *, 'Error reading AO ECP local integrals'
+!      print *, 'Error reading AO ECP local integrals'
-      stop -1
+!      stop -1
-    endif
+!    endif
-    call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A)
+!    call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A)
-    call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read')
+!    call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read')
-  endif
+!  endif
 
   if (trexio_has_ao_1e_int_potential_n_e(f) == TREXIO_SUCCESS) then
     rc = trexio_read_ao_1e_int_potential_n_e(f, A)
@@ -90,47 +96,37 @@ subroutine run
     call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read')
   endif
 
+  deallocate(A)
+
+  ! AO 2e integrals
+  ! ---------------
 
   allocate(buffer_i(ao_num**3), buffer_values(ao_num**3))
-  iunit = getunitandopen('W.qp','r')
+  allocate(Vi(4,ao_num**3), V(ao_num**3))
-  n_integrals=0
-  i = 1
-  j = 1
-  k = 1
-  l = 1
-  buffer_values = 0.d0
-  do
-    read (iunit,*,end=13) i,j,k,l, integral
-    if (i<0 .or. i>ao_num) then
-       print *, i
-       stop 'i out of bounds in W.qp'
-    endif
-    if (j<0 .or. j>ao_num) then
-       print *, j
-       stop 'j out of bounds in W.qp'
-    endif
-    if (k<0 .or. k>ao_num) then
-       print *, k
-       stop 'k out of bounds in W.qp'
-    endif
-    if (l<0 .or. l>ao_num) then
-       print *, l
-       stop 'l out of bounds in W.qp'
-    endif
-    n_integrals += 1
-    call two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) )
-    buffer_values(n_integrals) = integral
-    if (n_integrals == size(buffer_i)) then
-      call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values)
-      n_integrals = 0
-    endif
-  enddo
-  13 continue
-  close(iunit)
 
-  if (n_integrals > 0) then
+  integer*8 :: offset, icount
-    call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values)
+
-  endif
+  offset = 0_8
+  icount = 0_8
+  rc = TREXIO_SUCCESS
+  do while (icount == size(V))
+    rc = trexio_read_ao_2e_int_eri(f, offset, icount, Vi, V)
+    if (rc /= TREXIO_SUCCESS) then
+        exit
+    endif
+    do m=1,icount
+      i = Vi(1,m)
+      j = Vi(2,m)
+      k = Vi(3,m)
+      l = Vi(4,m)
+      integral = V(m)
+      call two_e_integrals_index(i, j, k, l, buffer_i(m) )
+      buffer_values(m) = integral
+    enddo
+    call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values)
+    offset = offset + icount
+  end do
+  n_integrals = offset
 
   call map_sort(ao_integrals_map)
   call map_unique(ao_integrals_map)

devel/trexio/qp_import_trexio.py

@@ -245,10 +245,14 @@ def write_ezfio(trexio_filename, filename):
 
     labels = { "Canonical" : "Canonical",
                "RHF" : "Canonical",
+               "BOYS" : "Localized",
                "ROHF" : "Canonical",
                "UHF" : "Canonical",
                "Natural": "Natural" }
-    label = labels[trexio.read_mo_type(trexio_file)]
+    try:
+      label = labels[trexio.read_mo_type(trexio_file)]
+    except:
+      label = "None"
     ezfio.set_mo_basis_mo_label(label)
 
     try:

devel/trexio/trexio_f.f90

@@ -117,7 +117,7 @@ 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 = "5834244b302daa1b283349404aaa35dd71c7b929"
+character(len = 64) :: TREXIO_GIT_HASH = "eaeeee5e13f09a4738dedc295c100c32a291e9a6"
 
 interface
    integer(trexio_exit_code) function trexio_delete_metadata (trex_file) bind(C)
@@ -528,19 +528,11 @@ interface
 end interface
 
 interface
-   integer(trexio_exit_code) function trexio_has_ao_1e_int_ecp_local (trex_file) bind(C)
+   integer(trexio_exit_code) function trexio_has_ao_1e_int_ecp (trex_file) bind(C)
      use, intrinsic :: iso_c_binding
      import
      integer(c_int64_t), intent(in), value :: trex_file
-   end function trexio_has_ao_1e_int_ecp_local
+   end function trexio_has_ao_1e_int_ecp
-end interface
-
-interface
-   integer(trexio_exit_code) function trexio_has_ao_1e_int_ecp_non_local (trex_file) bind(C)
-     use, intrinsic :: iso_c_binding
-     import
-     integer(c_int64_t), intent(in), value :: trex_file
-   end function trexio_has_ao_1e_int_ecp_non_local
 end interface
 
 interface
@@ -592,19 +584,11 @@ interface
 end interface
 
 interface
-   integer(trexio_exit_code) function trexio_has_mo_1e_int_ecp_local (trex_file) bind(C)
+   integer(trexio_exit_code) function trexio_has_mo_1e_int_ecp (trex_file) bind(C)
      use, intrinsic :: iso_c_binding
      import
      integer(c_int64_t), intent(in), value :: trex_file
-   end function trexio_has_mo_1e_int_ecp_local
+   end function trexio_has_mo_1e_int_ecp
-end interface
-
-interface
-   integer(trexio_exit_code) function trexio_has_mo_1e_int_ecp_non_local (trex_file) bind(C)
-     use, intrinsic :: iso_c_binding
-     import
-     integer(c_int64_t), intent(in), value :: trex_file
-   end function trexio_has_mo_1e_int_ecp_non_local
 end interface
 
 interface
@@ -1347,21 +1331,12 @@ interface
 end interface
 
 interface
-   integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C)
+   integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_32 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      import
      integer(c_int64_t), intent(in), value :: trex_file
      real(c_float), intent(out) :: dset(*)
-   end function trexio_read_ao_1e_int_ecp_local_32
+   end function trexio_read_ao_1e_int_ecp_32
-end interface
-
-interface
-   integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_non_local_32 (trex_file, dset) bind(C)
-     use, intrinsic :: iso_c_binding
-     import
-     integer(c_int64_t), intent(in), value :: trex_file
-     real(c_float), intent(out) :: dset(*)
-   end function trexio_read_ao_1e_int_ecp_non_local_32
 end interface
 
 interface
@@ -1419,21 +1394,12 @@ interface
 end interface
 
 interface
-   integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C)
+   integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_32 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      import
      integer(c_int64_t), intent(in), value :: trex_file
      real(c_float), intent(out) :: dset(*)
-   end function trexio_read_mo_1e_int_ecp_local_32
+   end function trexio_read_mo_1e_int_ecp_32
-end interface
-
-interface
-   integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_non_local_32 (trex_file, dset) bind(C)
-     use, intrinsic :: iso_c_binding
-     import
-     integer(c_int64_t), intent(in), value :: trex_file
-     real(c_float), intent(out) :: dset(*)
-   end function trexio_read_mo_1e_int_ecp_non_local_32
 end interface
 
 interface
@@ -1662,21 +1628,12 @@ interface
 end interface
 
 interface
-   integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C)
+   integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_64 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      import
      integer(c_int64_t), intent(in), value :: trex_file
      real(c_double), intent(out) :: dset(*)
-   end function trexio_read_ao_1e_int_ecp_local_64
+   end function trexio_read_ao_1e_int_ecp_64
-end interface
-
-interface
-   integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_non_local_64 (trex_file, dset) bind(C)
-     use, intrinsic :: iso_c_binding
-     import
-     integer(c_int64_t), intent(in), value :: trex_file
-     real(c_double), intent(out) :: dset(*)
-   end function trexio_read_ao_1e_int_ecp_non_local_64
 end interface
 
 interface
@@ -1734,21 +1691,12 @@ interface
 end interface
 
 interface
-   integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C)
+   integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_64 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      import
      integer(c_int64_t), intent(in), value :: trex_file
      real(c_double), intent(out) :: dset(*)
-   end function trexio_read_mo_1e_int_ecp_local_64
+   end function trexio_read_mo_1e_int_ecp_64
-end interface
-
-interface
-   integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_non_local_64 (trex_file, dset) bind(C)
-     use, intrinsic :: iso_c_binding
-     import
-     integer(c_int64_t), intent(in), value :: trex_file
-     real(c_double), intent(out) :: dset(*)
-   end function trexio_read_mo_1e_int_ecp_non_local_64
 end interface
 
 interface
@@ -1977,21 +1925,12 @@ interface
 end interface
 
 interface
-   integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_local (trex_file, dset) bind(C)
+   integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      import
      integer(c_int64_t), intent(in), value :: trex_file
      real(c_double), intent(out) :: dset(*)
-   end function trexio_read_ao_1e_int_ecp_local
+   end function trexio_read_ao_1e_int_ecp
-end interface
-
-interface
-   integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_non_local (trex_file, dset) bind(C)
-     use, intrinsic :: iso_c_binding
-     import
-     integer(c_int64_t), intent(in), value :: trex_file
-     real(c_double), intent(out) :: dset(*)
-   end function trexio_read_ao_1e_int_ecp_non_local
 end interface
 
 interface
@@ -2049,21 +1988,12 @@ interface
 end interface
 
 interface
-   integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_local (trex_file, dset) bind(C)
+   integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      import
      integer(c_int64_t), intent(in), value :: trex_file
      real(c_double), intent(out) :: dset(*)
-   end function trexio_read_mo_1e_int_ecp_local
+   end function trexio_read_mo_1e_int_ecp
-end interface
-
-interface
-   integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_non_local (trex_file, dset) bind(C)
-     use, intrinsic :: iso_c_binding
-     import
-     integer(c_int64_t), intent(in), value :: trex_file
-     real(c_double), intent(out) :: dset(*)
-   end function trexio_read_mo_1e_int_ecp_non_local
 end interface
 
 interface
@@ -3117,21 +3047,12 @@ interface
 end interface
 
 interface
-   integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C)
+   integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_32 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      import
      integer(c_int64_t), intent(in), value :: trex_file
      real(c_float), intent(in) :: dset(*)
-   end function trexio_write_ao_1e_int_ecp_local_32
+   end function trexio_write_ao_1e_int_ecp_32
-end interface
-
-interface
-   integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_non_local_32 (trex_file, dset) bind(C)
-     use, intrinsic :: iso_c_binding
-     import
-     integer(c_int64_t), intent(in), value :: trex_file
-     real(c_float), intent(in) :: dset(*)
-   end function trexio_write_ao_1e_int_ecp_non_local_32
 end interface
 
 interface
@@ -3189,21 +3110,12 @@ interface
 end interface
 
 interface
-   integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C)
+   integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_32 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      import
      integer(c_int64_t), intent(in), value :: trex_file
      real(c_float), intent(in) :: dset(*)
-   end function trexio_write_mo_1e_int_ecp_local_32
+   end function trexio_write_mo_1e_int_ecp_32
-end interface
-
-interface
-   integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_non_local_32 (trex_file, dset) bind(C)
-     use, intrinsic :: iso_c_binding
-     import
-     integer(c_int64_t), intent(in), value :: trex_file
-     real(c_float), intent(in) :: dset(*)
-   end function trexio_write_mo_1e_int_ecp_non_local_32
 end interface
 
 interface
@@ -3432,21 +3344,12 @@ interface
 end interface
 
 interface
-   integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C)
+   integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_64 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      import
      integer(c_int64_t), intent(in), value :: trex_file
      real(c_double), intent(in) :: dset(*)
-   end function trexio_write_ao_1e_int_ecp_local_64
+   end function trexio_write_ao_1e_int_ecp_64
-end interface
-
-interface
-   integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_non_local_64 (trex_file, dset) bind(C)
-     use, intrinsic :: iso_c_binding
-     import
-     integer(c_int64_t), intent(in), value :: trex_file
-     real(c_double), intent(in) :: dset(*)
-   end function trexio_write_ao_1e_int_ecp_non_local_64
 end interface
 
 interface
@@ -3504,21 +3407,12 @@ interface
 end interface
 
 interface
-   integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C)
+   integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_64 (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      import
      integer(c_int64_t), intent(in), value :: trex_file
      real(c_double), intent(in) :: dset(*)
-   end function trexio_write_mo_1e_int_ecp_local_64
+   end function trexio_write_mo_1e_int_ecp_64
-end interface
-
-interface
-   integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_non_local_64 (trex_file, dset) bind(C)
-     use, intrinsic :: iso_c_binding
-     import
-     integer(c_int64_t), intent(in), value :: trex_file
-     real(c_double), intent(in) :: dset(*)
-   end function trexio_write_mo_1e_int_ecp_non_local_64
 end interface
 
 interface
@@ -3747,21 +3641,12 @@ interface
 end interface
 
 interface
-   integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_local (trex_file, dset) bind(C)
+   integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      import
      integer(c_int64_t), intent(in), value :: trex_file
      real(c_double), intent(in) :: dset(*)
-   end function trexio_write_ao_1e_int_ecp_local
+   end function trexio_write_ao_1e_int_ecp
-end interface
-
-interface
-   integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_non_local (trex_file, dset) bind(C)
-     use, intrinsic :: iso_c_binding
-     import
-     integer(c_int64_t), intent(in), value :: trex_file
-     real(c_double), intent(in) :: dset(*)
-   end function trexio_write_ao_1e_int_ecp_non_local
 end interface
 
 interface
@@ -3819,21 +3704,12 @@ interface
 end interface
 
 interface
-   integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_local (trex_file, dset) bind(C)
+   integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp (trex_file, dset) bind(C)
      use, intrinsic :: iso_c_binding
      import
      integer(c_int64_t), intent(in), value :: trex_file
      real(c_double), intent(in) :: dset(*)
-   end function trexio_write_mo_1e_int_ecp_local
+   end function trexio_write_mo_1e_int_ecp
-end interface
-
-interface
-   integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_non_local (trex_file, dset) bind(C)
-     use, intrinsic :: iso_c_binding
-     import
-     integer(c_int64_t), intent(in), value :: trex_file
-     real(c_double), intent(in) :: dset(*)
-   end function trexio_write_mo_1e_int_ecp_non_local
 end interface
 
 interface