Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama

devel/trexio/EZFIO.cfg

@@ -16,15 +16,27 @@ doc: If True, export two-body reduced density matrix
 interface: ezfio, ocaml, provider
 default: False
 
-[export_ao_ints]
+[export_ao_one_e_ints]
+type: logical
+doc: If True, export one-electron integrals in AO basis
+interface: ezfio, ocaml, provider
+default: False
+
+[export_mo_one_e_ints]
+type: logical
+doc: If True, export one-electron integrals in MO basis
+interface: ezfio, ocaml, provider
+default: False
+
+[export_ao_two_e_ints]
 type: logical
 doc: If True, export two-electron integrals in AO basis
 interface: ezfio, ocaml, provider
 default: False
 
-[export_mo_ints]
+[export_mo_two_e_ints]
 type: logical
 doc: If True, export two-electron integrals in MO basis
 interface: ezfio, ocaml, provider
-default: True
+default: False
 

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(trexio_t)              :: f ! TREXIO file handle
-  integer                        :: rc
+  integer(trexio_exit_code)      :: rc
   double precision, allocatable  :: factor(:)
 
   print *, 'TREXIO file : '//trim(trexio_filename)
@@ -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
@@ -41,10 +40,10 @@ subroutine run
   print *, 'Electrons'
 
   rc = trexio_write_electron_up_num(f, elec_alpha_num)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   rc = trexio_write_electron_dn_num(f, elec_beta_num)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
 
 ! Nuclei
@@ -53,19 +52,19 @@ subroutine run
   print *, 'Nuclei'
 
   rc = trexio_write_nucleus_num(f, nucl_num)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   rc = trexio_write_nucleus_charge(f, nucl_charge)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   rc = trexio_write_nucleus_coord(f, nucl_coord_transp)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   rc = trexio_write_nucleus_label(f, nucl_label, 32)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   rc = trexio_write_nucleus_repulsion(f, nuclear_repulsion)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
 
 ! Pseudo-potentials
@@ -142,28 +141,28 @@ subroutine run
 
     lmax(:) = lmax(:)+1
     rc = trexio_write_ecp_max_ang_mom_plus_1(f, lmax)
-    call check_success(rc)
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
     rc = trexio_write_ecp_z_core(f, int(nucl_charge_remove))
-    call check_success(rc)
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
     rc = trexio_write_ecp_num(f, num)
-    call check_success(rc)
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
     rc = trexio_write_ecp_ang_mom(f, ang_mom)
-    call check_success(rc)
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
     rc = trexio_write_ecp_nucleus_index(f, nucleus_index)
-    call check_success(rc)
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
     rc = trexio_write_ecp_exponent(f, exponent)
-    call check_success(rc)
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
     rc = trexio_write_ecp_coefficient(f, coefficient)
-    call check_success(rc)
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
     rc = trexio_write_ecp_power(f, power)
-    call check_success(rc)
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
   endif
 
@@ -175,19 +174,19 @@ subroutine run
 
 
   rc = trexio_write_basis_type(f, 'Gaussian', len('Gaussian'))
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   rc = trexio_write_basis_prim_num(f, prim_num)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
    rc = trexio_write_basis_shell_num(f, shell_num)
-   call check_success(rc)
+   call trexio_assert(rc, TREXIO_SUCCESS)
 
    rc = trexio_write_basis_nucleus_index(f, basis_nucleus_index)
-   call check_success(rc)
+   call trexio_assert(rc, TREXIO_SUCCESS)
 
    rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom)
-   call check_success(rc)
+   call trexio_assert(rc, TREXIO_SUCCESS)
 
    allocate(factor(shell_num))
    if (ao_normalized) then
@@ -196,18 +195,18 @@ subroutine run
      factor(1:shell_num) = 1.d0
    endif
    rc = trexio_write_basis_shell_factor(f, factor)
-   call check_success(rc)
+   call trexio_assert(rc, TREXIO_SUCCESS)
 
    deallocate(factor)
 
   rc = trexio_write_basis_shell_index(f, shell_index)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   rc = trexio_write_basis_exponent(f, prim_expo)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   rc = trexio_write_basis_coefficient(f, prim_coef)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   allocate(factor(prim_num))
   if (primitives_normalized) then
@@ -216,7 +215,7 @@ subroutine run
     factor(1:prim_num) = 1.d0
   endif
   rc = trexio_write_basis_prim_factor(f, factor)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
   deallocate(factor)
 
 
@@ -226,13 +225,13 @@ subroutine run
   print *, 'AOs'
 
   rc = trexio_write_ao_num(f, ao_num)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   rc = trexio_write_ao_cartesian(f, 1)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   rc = trexio_write_ao_shell(f, ao_shell)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   integer :: i, pow0(3), powA(3), j, k, l, nz
   double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c
@@ -252,38 +251,38 @@ subroutine run
     factor(:) = 1.d0
   endif
   rc = trexio_write_ao_normalization(f, factor)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
   deallocate(factor)
 
 ! One-e AO integrals
 ! ------------------
 
-  print *, 'AO integrals'
+  if (export_ao_one_e_ints) then
+    print *, 'AO one-e integrals'
 
-  rc = trexio_write_ao_1e_int_overlap(f,ao_overlap)
+    rc = trexio_write_ao_1e_int_overlap(f,ao_overlap)
-  call check_success(rc)
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals)
+    rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals)
-  call check_success(rc)
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e)
+    rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e)
-  call check_success(rc)
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
-  if (do_pseudo) then
+    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)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    endif
 
-    rc = trexio_write_ao_1e_int_ecp_non_local(f,ao_pseudo_integrals_non_local)
+    rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals)
-    call check_success(rc)
+    call trexio_assert(rc, TREXIO_SUCCESS)
-  endif
+  end if
-
-  rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals)
-  call check_success(rc)
 
 ! Two-e AO integrals
 ! ------------------
 
-  if (export_ao_ints) then
+  if (export_ao_two_e_ints) then
+    print *, 'AO two-e integrals'
     PROVIDE ao_two_e_integrals_in_map
 
     integer(8), parameter :: BUFSIZE=10000_8
@@ -312,7 +311,7 @@ subroutine run
             eri_index(4,icount) = l
             if (icount == BUFSIZE) then
               rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
-              call check_success(rc)
+              call trexio_assert(rc, TREXIO_SUCCESS)
               offset += icount
               icount = 0_8
             end if
@@ -323,7 +322,7 @@ subroutine run
 
     if (icount >= 0_8) then
       rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
-      call check_success(rc)
+      call trexio_assert(rc, TREXIO_SUCCESS)
     end if
   end if
 
@@ -334,41 +333,41 @@ subroutine run
   print *, 'MOs'
 
   rc = trexio_write_mo_type(f, mo_label, len(trim(mo_label)))
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   rc = trexio_write_mo_num(f, mo_num)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   rc = trexio_write_mo_coefficient(f, mo_coef)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
 
 ! One-e MO integrals
 ! ------------------
 
-  print *, 'MO integrals'
+  if (export_mo_two_e_ints) then
+    print *, 'MO one-e integrals'
 
-  rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals)
+    rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals)
-  call check_success(rc)
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e)
+    rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e)
-  call check_success(rc)
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
-  if (do_pseudo) then
+    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)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    endif
 
-    rc = trexio_write_mo_1e_int_ecp_non_local(f,mo_pseudo_integrals_non_local)
+    rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals)
-    call check_success(rc)
+    call trexio_assert(rc, TREXIO_SUCCESS)
-  endif
+  end if
-
-  rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals)
-  call check_success(rc)
 
 ! Two-e MO integrals
 ! ------------------
 
-  if (export_mo_ints) then
+  if (export_mo_two_e_ints) then
+    print *, 'MO two-e integrals'
     PROVIDE mo_two_e_integrals_in_map
 
     double precision, external :: mo_two_e_integral
@@ -392,7 +391,7 @@ subroutine run
             eri_index(4,icount) = l
             if (icount == BUFSIZE) then
               rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
-              call check_success(rc)
+              call trexio_assert(rc, TREXIO_SUCCESS)
               offset += icount
               icount = 0_8
             end if
@@ -403,7 +402,7 @@ subroutine run
 
     if (icount >= 0_8) then
       rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
-      call check_success(rc)
+      call trexio_assert(rc, TREXIO_SUCCESS)
     end if
   end if
 
@@ -413,13 +412,13 @@ subroutine run
 ! ---------
 
   rc = trexio_write_rdm_1e(f,one_e_dm_mo)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   rc = trexio_write_rdm_1e_up(f,one_e_dm_mo_alpha_average)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
   rc = trexio_write_rdm_1e_dn(f,one_e_dm_mo_beta_average)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
 
 ! Two-e RDM
@@ -427,6 +426,7 @@ subroutine run
 
   if (export_rdm) then
     PROVIDE two_e_dm_mo
+    print *, 'Two-e RDM'
 
     icount = 0_8
     offset = 0_8
@@ -444,7 +444,7 @@ subroutine run
             eri_index(4,icount) = l
             if (icount == BUFSIZE) then
               rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer)
-              call check_success(rc)
+              call trexio_assert(rc, TREXIO_SUCCESS)
               offset += icount
               icount = 0_8
             end if
@@ -455,29 +455,72 @@ subroutine run
 
     if (icount >= 0_8) then
       rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer)
-      call check_success(rc)
+      call trexio_assert(rc, TREXIO_SUCCESS)
     end if
   end if
 
 
 ! ------------------------------------------------------------------------------
 
+  ! Determinants
+  ! ------------
+
+    integer*8, allocatable :: det_buffer(:,:,:)
+    double precision, allocatable :: coef_buffer(:,:)
+    integer :: nint
+
+!    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
+    allocate ( det_buffer(nint, 2, BUFSIZE), coef_buffer(BUFSIZE, n_states) )
+
+    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)
+       coef_buffer(icount,1:N_states) = psi_coef(k,1:N_states)
+       if (icount == BUFSIZE) then
+         call trexio_assert(rc, TREXIO_SUCCESS)
+         rc = trexio_write_determinant_list(f, offset, icount, det_buffer)
+         call trexio_assert(rc, TREXIO_SUCCESS)
+         do i=1,N_states
+           rc = trexio_set_state (f, i-1)
+           call trexio_assert(rc, TREXIO_SUCCESS)
+           rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i))
+         end do
+         rc = trexio_set_state (f, 0)
+         offset += icount
+         icount = 0_8
+       end if
+    end do
+
+  if (icount >= 0_8) then
+       call trexio_assert(rc, TREXIO_SUCCESS)
+       rc = trexio_write_determinant_list(f, offset, icount, det_buffer)
+       call trexio_assert(rc, TREXIO_SUCCESS)
+       do i=1,N_states
+         rc = trexio_set_state (f, i-1)
+         call trexio_assert(rc, TREXIO_SUCCESS)
+         rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i))
+       end do
+       rc = trexio_set_state (f, 0)
+  end if
+
+  deallocate ( det_buffer, coef_buffer )
+
   rc = trexio_close(f)
-  call check_success(rc)
+  call trexio_assert(rc, TREXIO_SUCCESS)
 
 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 *, 'TREXIO Error: ' //trim(str)
-    stop -1
-  endif
-end
-
 ! -*- mode: f90 -*-

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

@@ -0,0 +1,137 @@
+program import_integrals_ao
+  call run
+end
+
+subroutine run
+  use trexio
+  use map_module
+  implicit none
+  BEGIN_DOC
+! Program to import integrals from TREXIO
+  END_DOC
+
+  integer(trexio_t)              :: f ! TREXIO file handle
+  integer(trexio_exit_code)      :: rc
+
+  integer ::i,j,k,l,m
+  double precision :: integral
+
+  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'
+    print *, 'rc = ', rc
+    stop -1
+  endif
+
+
+
+  if (trexio_has_nucleus_repulsion(f)) then
+    rc = trexio_read_nucleus_repulsion(f, s)
+    if (rc /= TREXIO_SUCCESS) then
+      print *, irp_here
+      print *, 'Error reading nuclear repulsion'
+      stop -1
+    endif
+    call ezfio_set_nuclei_nuclear_repulsion(s)
+    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)
+    if (rc /= TREXIO_SUCCESS) then
+      print *, irp_here
+      print *, 'Error reading AO overlap'
+      stop -1
+    endif
+    call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A)
+    call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap('Read')
+  endif
+
+  if (trexio_has_ao_1e_int_kinetic(f) == TREXIO_SUCCESS) then
+    rc = trexio_read_ao_1e_int_kinetic(f, A)
+    if (rc /= TREXIO_SUCCESS) then
+      print *, irp_here
+      print *, 'Error reading AO kinetic integrals'
+      stop -1
+    endif
+    call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A)
+    call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
+  endif
+
+!  if (trexio_has_ao_1e_int_ecp(f) == TREXIO_SUCCESS) then
+!    rc = trexio_read_ao_1e_int_ecp(f, A)
+!    if (rc /= TREXIO_SUCCESS) then
+!      print *, irp_here
+!      print *, 'Error reading AO ECP local integrals'
+!      stop -1
+!    endif
+!    call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A)
+!    call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read')
+!  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)
+    if (rc /= TREXIO_SUCCESS) then
+      print *, irp_here
+      print *, 'Error reading AO potential N-e integrals'
+      stop -1
+    endif
+    call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A)
+    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))
+  allocate(Vi(4,ao_num**3), V(ao_num**3))
+
+  integer*8 :: offset, icount
+
+  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)
+
+  call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
+  call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
+
+end

devel/trexio/qp_import_trexio.py

@@ -245,13 +245,14 @@ def write_ezfio(trexio_filename, filename):
 
     labels = { "Canonical" : "Canonical",
                "RHF" : "Canonical",
+               "BOYS" : "Localized",
                "ROHF" : "Canonical",
                "UHF" : "Canonical",
                "Natural": "Natural" }
     try:
-       label = labels[trexio.read_mo_type(trexio_file)]
+      label = labels[trexio.read_mo_type(trexio_file)]
-    except KeyError:
+    except:
-       label = "Canonical"
+      label = "None"
     ezfio.set_mo_basis_mo_label(label)
 
     try:
@@ -372,8 +373,8 @@ def get_full_path(file_path):
 if __name__ == '__main__':
     ARGUMENTS = docopt(__doc__)
 
-    FILE = ARGUMENTS['FILE']
+    FILE = get_full_path(ARGUMENTS['FILE'])
-    trexio_filename = get_full_path(FILE)
+    trexio_filename = FILE
 
     if ARGUMENTS["--output"]:
         EZFIO_FILE = get_full_path(ARGUMENTS["--output"])

stable/champ/write_champ_csf.irp.f

@@ -2,7 +2,7 @@ subroutine write_champ_csf
   implicit none
 
   integer, parameter             :: istate=1
-  character*(2048)               :: format
+  character*(2048)               :: fmt
   integer                        :: i, n_elements, j, k
   integer, allocatable           :: list(:,:)
 
@@ -19,24 +19,24 @@ subroutine write_champ_csf
   ! Determinants
   write(iunit, '(A, I10)') 'determinants', N_det
 
-  write(format,*) '(', N_det, '(F12.8, X))'
+  write(fmt,*) '(', N_det, '(F12.8, X))'
-  write(iunit, format) psi_coef(1:N_det,istate)
+  write(iunit, fmt) psi_coef(1:N_det,istate)
 
-  write(format,*) '( ', elec_alpha_num, '(I4,X), 2X, ', elec_beta_num, '(I4,X))'
+  write(fmt,*) '( ', elec_alpha_num, '(I4,X), 2X, ', elec_beta_num, '(I4,X))'
   allocate ( list(bit_kind_size,2) )
   do i=1, N_det
    call bitstring_to_list( psi_det(1,1,i), list(1,1), n_elements, N_int)
    call bitstring_to_list( psi_det(1,2,i), list(1,2), n_elements, N_int)
-   write(iunit,format) list(1:elec_alpha_num,1), list(1:elec_beta_num,2)
+   write(iunit,fmt) list(1:elec_alpha_num,1), list(1:elec_beta_num,2)
   end do
   write(iunit, '(A)') 'end'
 
   ! CSF
   write(iunit, '(A, I10, X, I3)') 'csf', N_csf, N_states
 
-  write(format,*) '(', N_csf, '(F12.8, X))'
+  write(fmt,*) '(', N_csf, '(F12.8, X))'
   do i=1,N_states
-    write(iunit, format) psi_csf_coef(1:N_csf,i)
+    write(iunit, fmt) psi_csf_coef(1:N_csf,i)
   end do
 
   write(iunit, '(A)') 'end'