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

@@ -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(8)                     :: f ! TREXIO file handle
+  integer                        :: 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

@@ -245,10 +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)]
+    except:
+      label = "None"
     ezfio.set_mo_basis_mo_label(label)
 
     try:

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'