Import trexio

devel/trexio/export_trexio.irp.f

@@ -73,38 +73,96 @@ subroutine run
 
   print *, 'ECP'
 
-  double precision, allocatable :: tmp_double(:,:)
+  integer                       :: num
-  integer, allocatable          :: tmp_int(:,:)
 
-!  rc = trexio_write_ecp_lmax_plus_1(f, pseudo_lmax+1)
+  num = 0
-!  call check_success(rc)
+  do k=1,pseudo_klocmax
-!
+    do i=1,nucl_num
-!  rc = trexio_write_ecp_z_core(f, nucl_charge_remove)
+      if (pseudo_dz_k(i,k) /= 0.d0) then
-!  call check_success(rc)
+        num = num+1
-!
+      end if
-!  rc = trexio_write_ecp_local_num_n_max(f, pseudo_klocmax)
+    end do
-!  call check_success(rc)
+  end do
-!
+
-!  rc = trexio_write_ecp_local_power(f, pseudo_n_k_transp)
+  do l=1,pseudo_lmax
-!  call check_success(rc)
+    do k=1,pseudo_kmax
-!
+      do i=1,nucl_num
-!  rc = trexio_write_ecp_local_exponent(f, pseudo_dz_k_transp)
+        if (pseudo_dz_kl(i,k,l) /= 0.d0) then
-!  call check_success(rc)
+          num = num+1
-!
+        end if
-!  rc = trexio_write_ecp_local_coef(f, pseudo_v_k_transp)
+      end do
-!  call check_success(rc)
+    end do
-!
+  end do
-!  rc = trexio_write_ecp_non_local_num_n_max(f, pseudo_kmax)
+
-!  call check_success(rc)
+  integer, allocatable          :: ang_mom(:), nucleus_index(:), power(:), lmax(:)
-!
+  double precision, allocatable :: exponent(:), coefficient(:)
-!  rc = trexio_write_ecp_non_local_power(f, pseudo_n_kl_transp)
+
-!  call check_success(rc)
+  allocate(ang_mom(num), nucleus_index(num), exponent(num), coefficient(num), power(num), &
-!
+           lmax(nucl_num) )
-!  rc = trexio_write_ecp_non_local_exponent(f, pseudo_dz_kl_transp)
+
-!  call check_success(rc)
+  do i=1,nucl_num
-!
+    lmax(i) = 0
-!  rc = trexio_write_ecp_non_local_coef(f, pseudo_v_kl_transp)
+    do l=1,pseudo_lmax
-!  call check_success(rc)
+      do k=1,pseudo_kmax
+        if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
+          lmax(i) = max(lmax(i), l)
+        end if
+      end do
+    end do
+  end do
+
+  j = 0
+  do i=1,nucl_num
+    do k=1,pseudo_klocmax
+      if (pseudo_dz_k_transp(k,i) /= 0.d0) then
+        j = j+1
+        ang_mom(j) = lmax(i)+1
+        nucleus_index(j) = i
+        exponent(j) = pseudo_dz_k_transp(k,i)
+        coefficient(j) = pseudo_v_k_transp(k,i)
+        power(j) = pseudo_n_k_transp(k,i)
+      end if
+    end do
+
+    do l=1,lmax(i)
+      do k=1,pseudo_kmax
+        if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
+          j = j+1
+          ang_mom(j) = l
+          nucleus_index(j) = i
+          exponent(j) = pseudo_dz_kl_transp(k,l,i)
+          coefficient(j) = pseudo_v_kl_transp(k,l,i)
+          power(j) = pseudo_n_kl_transp(k,l,i)
+        end if
+      end do
+    end do
+  end do
+
+
+  lmax(:) = lmax(:)+1
+  rc = trexio_write_ecp_max_ang_mom_plus_1(f, lmax)
+  call check_success(rc)
+
+  rc = trexio_write_ecp_z_core(f, int(nucl_charge_remove))
+  call check_success(rc)
+
+  rc = trexio_write_ecp_num(f, num)
+  call check_success(rc)
+
+  rc = trexio_write_ecp_ang_mom(f, ang_mom)
+  call check_success(rc)
+
+  rc = trexio_write_ecp_nucleus_index(f, nucleus_index)
+  call check_success(rc)
+
+  rc = trexio_write_ecp_exponent(f, exponent)
+  call check_success(rc)
+
+  rc = trexio_write_ecp_coefficient(f, coefficient)
+  call check_success(rc)
+
+  rc = trexio_write_ecp_power(f, power)
+  call check_success(rc)
 
 
 
@@ -273,8 +331,8 @@ subroutine run
 
   print *, 'MOs'
 
-!  rc = trexio_write_mo_type(f, mo_label)
+  rc = trexio_write_mo_type(f, mo_label, len(trim(mo_label)))
-!  call check_success(rc)
+  call check_success(rc)
 
   rc = trexio_write_mo_num(f, mo_num)
   call check_success(rc)
@@ -302,7 +360,7 @@ subroutine run
     call check_success(rc)
   endif
 
-  rc = trexio_write_mo_1e_int_core_hamiltonian(f,one_e_dm_mo)
+  rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals)
   call check_success(rc)
 
 ! Two-e MO integrals

devel/trexio/qp_import_trexio.py

@@ -0,0 +1,366 @@
+#!/usr/bin/env python3
+"""
+convert TREXIO file to EZFIO
+
+Usage:
+    qp_import_trexio [-o EZFIO_DIR] FILE
+
+Options:
+    -o --output=EZFIO_DIR    Produced directory
+                             by default is FILE.ezfio
+
+"""
+
+import sys
+import os
+import trexio
+import numpy as np
+from functools import reduce
+from ezfio import ezfio
+from docopt import docopt
+
+
+try:
+    QP_ROOT = os.environ["QP_ROOT"]
+    QP_EZFIO = os.environ["QP_EZFIO"]
+except KeyError:
+    print("Error: QP_ROOT environment variable not found.")
+    sys.exit(1)
+else:
+    sys.path = [QP_EZFIO + "/Python",
+                QP_ROOT + "/install/resultsFile",
+                QP_ROOT + "/install",
+                QP_ROOT + "/scripts"] + sys.path
+
+
+def generate_xyz(l):
+
+    def create_z(x,y,z):
+       return (x, y, l-(x+y))
+
+    def create_y(accu,x,y,z):
+       if y == 0:
+          result = [create_z(x,y,z)] + accu
+       else:
+          result = create_y([create_z(x,y,z)] + accu , x, y-1, z)
+       return result
+
+    def create_x(accu,x,y,z):
+       if x == 0:
+          result = create_y([], x,y,z) + accu
+       else:
+          xnew = x-1
+          ynew = l-xnew
+          result = create_x(create_y([],x,y,z) + accu , xnew, ynew, z)
+       return result
+
+    result = create_x([], l, 0, 0)
+    result.reverse()
+    return result
+
+
+
+def write_ezfio(trexio_filename, filename):
+
+    try:
+        trexio_file = trexio.File(trexio_filename,mode='r',back_end=trexio.TREXIO_TEXT)
+    except:
+        trexio_file = trexio.File(trexio_filename,mode='r',back_end=trexio.TREXIO_HDF5)
+
+    basis_type = trexio.read_basis_type(trexio_file)
+    if basis_type.lower() != "gaussian":
+        raise TypeError
+
+    ezfio.set_file(filename)
+
+
+    print("Electrons\t...\t", end=' ')
+
+    num_alpha = trexio.read_electron_up_num(trexio_file)
+    num_beta  = trexio.read_electron_dn_num(trexio_file)
+    ezfio.set_electrons_elec_alpha_num(num_alpha)
+    ezfio.set_electrons_elec_beta_num(num_beta)
+
+    print("OK")
+
+
+    print("Nuclei\t\t...\t", end=' ')
+
+    charge = trexio.read_nucleus_charge(trexio_file)
+    ezfio.set_nuclei_nucl_num(len(charge))
+    ezfio.set_nuclei_nucl_charge(charge)
+
+    coord = trexio.read_nucleus_coord(trexio_file)
+    coord = np.transpose(coord)
+    ezfio.set_nuclei_nucl_coord(coord)
+
+    label = trexio.read_nucleus_label(trexio_file)
+    nucl_num = trexio.read_nucleus_num(trexio_file)
+
+    # Transformt H1 into H
+    import re
+    p = re.compile(r'(\d*)$')
+    label = [p.sub("", x).capitalize() for x in label]
+    ezfio.set_nuclei_nucl_label(label)
+
+    print("OK")
+
+
+    print("Basis\t\t...\t", end=' ')
+
+    ezfio.set_basis_basis("Read from TREXIO")
+
+    shell_num = trexio.read_basis_shell_num(trexio_file)
+    prim_num  = trexio.read_basis_prim_num(trexio_file)
+
+    ezfio.set_basis_shell_num(shell_num)
+    ezfio.set_basis_prim_num(prim_num)
+
+    ang_mom     = trexio.read_basis_shell_ang_mom(trexio_file)
+    nucl_index  = trexio.read_basis_nucleus_index(trexio_file)
+
+    ezfio.set_basis_shell_ang_mom(ang_mom)
+    ezfio.set_basis_basis_nucleus_index(nucl_index)
+
+    exponent    = trexio.read_basis_exponent(trexio_file)
+    coefficient = trexio.read_basis_coefficient(trexio_file)
+
+    ezfio.set_basis_prim_expo(exponent)
+    ezfio.set_basis_prim_coef(coefficient)
+
+    shell_index = trexio.read_basis_shell_index(trexio_file)
+    ao_shell = trexio.read_ao_shell(trexio_file)
+
+
+    shell_prim_num = []
+    nucl_shell_num = []
+    prev = None
+    count = 0
+    n = 0
+    m = 0
+    for i in ao_shell:
+        count += 1
+        if i != prev:
+           n += 1
+           m += 1
+           if prev is None or nucl_index[i] != nucl_index[prev]:
+                nucl_shell_num.append(m)
+                m = 0
+           shell_prim_num.append(count)
+           count = 0
+        prev = i
+    assert (len(nucl_shell_num) == nucl_num)
+    assert (len(shell_prim_num) == shell_num)
+
+    ezfio.set_basis_shell_prim_num(shell_prim_num)
+    ezfio.set_basis_shell_index(shell_index)
+    ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
+
+
+    shell_factor = trexio.read_basis_shell_factor(trexio_file)
+    prim_factor  = trexio.read_basis_prim_factor(trexio_file)
+
+    print("OK")
+
+    print("AOS\t\t...\t", end=' ')
+
+    cartesian = trexio.read_ao_cartesian(trexio_file)
+
+    ao_num = trexio.read_ao_num(trexio_file)
+    ezfio.set_ao_basis_ao_num(ao_num)
+
+    at = [ nucl_index[i] for i in ao_shell ]
+    ezfio.set_ao_basis_ao_nucl(at)
+
+    num_prim0 = [ 0 for i in range(shell_num) ]
+    for i in shell_index:
+        num_prim0[i] += 1
+
+    coef = {}
+    expo = {}
+    for i,c in enumerate(coefficient):
+        idx = shell_index[i]
+        if idx in coef:
+          coef[idx].append(c)
+          expo[idx].append(exponent[i])
+        else:
+          coef[idx] = [c]
+          expo[idx] = [exponent[i]]
+
+    coefficient = []
+    exponent    = []
+    power_x     = []
+    power_y     = []
+    power_z     = []
+    num_prim    = []
+
+    for i in range(shell_num):
+        for x,y,z in generate_xyz(ang_mom[i]):
+            power_x.append(x)
+            power_y.append(y)
+            power_z.append(z)
+            coefficient.append(coef[i])
+            exponent.append(expo[i])
+            num_prim.append(num_prim0[i])
+
+    print (len(coefficient) , ao_num, len(ao_shell))
+    assert (len(coefficient) == ao_num)
+    ezfio.set_ao_basis_ao_power(power_x + power_y + power_z)
+    ezfio.set_ao_basis_ao_prim_num(num_prim)
+
+    prim_num_max = max( [ len(x) for x in coefficient ] )
+
+    for i in range(ao_num):
+        coefficient[i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
+        exponent   [i] += [0. for j in range(len(exponent[i]), prim_num_max)]
+
+    coefficient = reduce(lambda x, y: x + y, coefficient, [])
+    exponent    = reduce(lambda x, y: x + y, exponent   , [])
+
+    coef = []
+    expo = []
+    for i in range(prim_num_max):
+        for j in range(i, len(coefficient), prim_num_max):
+            coef.append(coefficient[j])
+            expo.append(exponent[j])
+
+    ezfio.set_ao_basis_ao_coef(coef)
+    ezfio.set_ao_basis_ao_expo(expo)
+    ezfio.set_ao_basis_ao_basis("Read from TREXIO")
+
+    print("OK")
+
+
+    #                _
+    # |\/|  _   _   |_)  _.  _ o  _
+    # |  | (_) _>   |_) (_| _> | _>
+    #
+
+    print("MOS\t\t...\t", end=' ')
+
+    mo_num = trexio.read_mo_num(trexio_file)
+
+    label = trexio.read_mo_type(trexio_file)
+    ezfio.set_mo_basis_mo_label(label)
+
+    clss = trexio.read_mo_class(trexio_file)
+    core     = [ i for i in clss if i.lower() == "core" ]
+    inactive = [ i for i in clss if i.lower() == "inactive" ]
+    active   = [ i for i in clss if i.lower() == "active" ]
+    virtual  = [ i for i in clss if i.lower() == "virtual" ]
+    deleted  = [ i for i in clss if i.lower() == "deleted" ]
+
+    MoMatrix = trexio.read_mo_coefficient(trexio_file)
+
+    ezfio.set_mo_basis_mo_num(mo_num)
+    ezfio.set_mo_basis_mo_coef(MoMatrix)
+
+    print("OK")
+
+
+    print("Pseudos\t\t...\t", end=' ')
+
+    ezfio.set_pseudo_do_pseudo(False)
+
+    if trexio.has_ecp_ang_mom(trexio_file):
+        ezfio.set_pseudo_do_pseudo(True)
+        max_ang_mom_plus_1 = trexio.read_ecp_max_ang_mom_plus_1(trexio_file)
+        z_core = trexio.read_ecp_z_core(trexio_file)
+        ang_mom = trexio.read_ecp_ang_mom(trexio_file)
+        nucleus_index = trexio.read_ecp_nucleus_index(trexio_file)
+        exponent = trexio.read_ecp_exponent(trexio_file)
+        coefficient = trexio.read_ecp_coefficient(trexio_file)
+        power = trexio.read_ecp_power(trexio_file)
+
+        lmax = max( max_ang_mom_plus_1 ) - 1
+        ezfio.set_pseudo_pseudo_lmax(lmax)
+        ezfio.set_pseudo_nucl_charge_remove(z_core)
+
+        prev_center = None
+        ecp = {}
+        for i in range(len(ang_mom)):
+            center = nucleus_index[i]
+            if center != prev_center:
+               ecp[center] = { "lmax": max_ang_mom_plus_1[center],
+                               "zcore": zcore[center],
+                               "contr": {} }
+               for i in range(max_ang_mom_plus_1[center]+1):
+                    ecp[center]["contr"][i] = []
+
+            ecp[center]["contr"][ang_mom[i]].append( (coefficient[i], power[i], exponent[i]) )
+            prev_center = center
+
+        ecp_loc = {}
+        ecp_nl  = {}
+        kmax    = 0
+        klocmax    = 0
+        for center in ecp:
+            for k in ecp[center]["contr"]:
+                if k == ecp[center]["lmax"]:
+                    ecp_loc[center] = ecp[center]["contr"][k]
+                    klocmax = max(len(ecp_loc[center], klocmax))
+                else:
+                    ecp_nl [center][k] = ecp[center]["contr"][k]
+                    kmax = max(len(ecp_nl [center][k], kmax))
+
+        ezfio.set_pseudo_pseudo_klocmax(klocmax)
+        ezfio.set_pseudo_pseudo_kmax(kmax)
+
+        pseudo_n_k = [[0  for _ in range(nucl_num)] for _ in range(klocmax)]
+        pseudo_v_k = [[0. for _ in range(nucl_num)] for _ in range(klocmax)]
+        pseudo_dz_k = [[0. for _ in range(nucl_num)] for _ in range(klocmax)]
+        pseudo_n_kl = [[[0  for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
+        pseudo_v_kl = [[[0. for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
+        pseudo_dz_kl = [[[0. for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
+        for center in ecp_loc:
+            for k in range( len(ecp_loc[center]) ):
+                v, n, dz = ecp_loc[center]
+                pseudo_n_k[k][center] = n
+                pseudo_v_k[k][center] = v
+                pseudo_dz_k[k][center] = dz
+
+        ezfio.set_pseudo_pseudo_n_k(pseudo_n_k)
+        ezfio.set_pseudo_pseudo_v_k(pseudo_v_k)
+        ezfio.set_pseudo_pseudo_dz_k(pseudo_dz_k)
+
+        for center in ecp_nl:
+            for k in range( len(ecp_nl[center]) ):
+                for l in range( len(ecp_nl[center][k]) ):
+                    v, n, dz = ecp_nl[center][k]
+                    pseudo_n_kl[l][k][center] = n
+                    pseudo_v_kl[l][k][center] = v
+                    pseudo_dz_kl[l][k][center] = dz
+
+        ezfio.set_pseudo_pseudo_n_kl(pseudo_n_kl)
+        ezfio.set_pseudo_pseudo_v_kl(pseudo_v_kl)
+        ezfio.set_pseudo_pseudo_dz_kl(pseudo_dz_kl)
+
+
+    for i in range(nucl_num):
+        charge[i] -= nucl_charge_remove[i]
+    ezfio.set_nuclei_nucl_charge(charge)
+
+    print("OK")
+
+
+
+
+def get_full_path(file_path):
+    file_path = os.path.expanduser(file_path)
+    file_path = os.path.expandvars(file_path)
+    return file_path
+
+
+if __name__ == '__main__':
+    ARGUMENTS = docopt(__doc__)
+
+    trexio_filename = get_full_path(ARGUMENTS['FILE'])
+
+    if ARGUMENTS["--output"]:
+        EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
+    else:
+        EZFIO_FILE = "{0}.ezfio".format(FILE)
+
+    write_ezfio(trexio_filename, EZFIO_FILE)
+    sys.stdout.flush()
+

devel/trexio/trexio_f.f90

@@ -1725,111 +1725,111 @@ end interface
 
 interface
    integer function trexio_read_ao_2e_int_eri (trex_file, &
-                                                     offset_file, buffer_size, &
+                                              offset_file, buffer_size, &
-                                                     index_sparse, value_sparse) bind(C)
+                                              index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file
-     integer(8), intent(in), value :: buffer_size
+     integer(8), intent(inout)     :: buffer_size
-     integer(4), intent(in)        :: index_sparse(*)
+     integer(4), intent(out)       :: index_sparse(*)
      double precision, intent(out) :: value_sparse(*)
    end function trexio_read_ao_2e_int_eri
 end interface
 
 interface
    integer function trexio_read_ao_2e_int_eri_lr (trex_file, &
-                                                     offset_file, buffer_size, &
+                                              offset_file, buffer_size, &
-                                                     index_sparse, value_sparse) bind(C)
+                                              index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file
-     integer(8), intent(in), value :: buffer_size
+     integer(8), intent(inout)     :: buffer_size
-     integer(4), intent(in)        :: index_sparse(*)
+     integer(4), intent(out)       :: index_sparse(*)
      double precision, intent(out) :: value_sparse(*)
    end function trexio_read_ao_2e_int_eri_lr
 end interface
 
 interface
    integer function trexio_read_mo_2e_int_eri (trex_file, &
-                                                     offset_file, buffer_size, &
+                                              offset_file, buffer_size, &
-                                                     index_sparse, value_sparse) bind(C)
+                                              index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file
-     integer(8), intent(in), value :: buffer_size
+     integer(8), intent(inout)     :: buffer_size
-     integer(4), intent(in)        :: index_sparse(*)
+     integer(4), intent(out)       :: index_sparse(*)
      double precision, intent(out) :: value_sparse(*)
    end function trexio_read_mo_2e_int_eri
 end interface
 
 interface
    integer function trexio_read_mo_2e_int_eri_lr (trex_file, &
-                                                     offset_file, buffer_size, &
+                                              offset_file, buffer_size, &
-                                                     index_sparse, value_sparse) bind(C)
+                                              index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file
-     integer(8), intent(in), value :: buffer_size
+     integer(8), intent(inout)     :: buffer_size
-     integer(4), intent(in)        :: index_sparse(*)
+     integer(4), intent(out)       :: index_sparse(*)
      double precision, intent(out) :: value_sparse(*)
    end function trexio_read_mo_2e_int_eri_lr
 end interface
 
 interface
    integer function trexio_read_rdm_2e (trex_file, &
-                                                     offset_file, buffer_size, &
+                                              offset_file, buffer_size, &
-                                                     index_sparse, value_sparse) bind(C)
+                                              index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file
-     integer(8), intent(in), value :: buffer_size
+     integer(8), intent(inout)     :: buffer_size
-     integer(4), intent(in)        :: index_sparse(*)
+     integer(4), intent(out)       :: index_sparse(*)
      double precision, intent(out) :: value_sparse(*)
    end function trexio_read_rdm_2e
 end interface
 
 interface
    integer function trexio_read_rdm_2e_upup (trex_file, &
-                                                     offset_file, buffer_size, &
+                                              offset_file, buffer_size, &
-                                                     index_sparse, value_sparse) bind(C)
+                                              index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file
-     integer(8), intent(in), value :: buffer_size
+     integer(8), intent(inout)     :: buffer_size
-     integer(4), intent(in)        :: index_sparse(*)
+     integer(4), intent(out)       :: index_sparse(*)
      double precision, intent(out) :: value_sparse(*)
    end function trexio_read_rdm_2e_upup
 end interface
 
 interface
    integer function trexio_read_rdm_2e_dndn (trex_file, &
-                                                     offset_file, buffer_size, &
+                                              offset_file, buffer_size, &
-                                                     index_sparse, value_sparse) bind(C)
+                                              index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file
-     integer(8), intent(in), value :: buffer_size
+     integer(8), intent(inout)     :: buffer_size
-     integer(4), intent(in)        :: index_sparse(*)
+     integer(4), intent(out)       :: index_sparse(*)
      double precision, intent(out) :: value_sparse(*)
    end function trexio_read_rdm_2e_dndn
 end interface
 
 interface
    integer function trexio_read_rdm_2e_updn (trex_file, &
-                                                     offset_file, buffer_size, &
+                                              offset_file, buffer_size, &
-                                                     index_sparse, value_sparse) bind(C)
+                                              index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file
-     integer(8), intent(in), value :: buffer_size
+     integer(8), intent(inout)     :: buffer_size
-     integer(4), intent(in)        :: index_sparse(*)
+     integer(4), intent(out)       :: index_sparse(*)
      double precision, intent(out) :: value_sparse(*)
    end function trexio_read_rdm_2e_updn
 end interface
 
 interface
    integer function trexio_read_ao_2e_int_eri_size (trex_file, &
-                                                          size_max) bind(C)
+                                                   size_max) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(out) :: size_max
@@ -1838,7 +1838,7 @@ end interface
 
 interface
    integer function trexio_read_ao_2e_int_eri_lr_size (trex_file, &
-                                                          size_max) bind(C)
+                                                   size_max) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(out) :: size_max
@@ -1847,7 +1847,7 @@ end interface
 
 interface
    integer function trexio_read_mo_2e_int_eri_size (trex_file, &
-                                                          size_max) bind(C)
+                                                   size_max) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(out) :: size_max
@@ -1856,7 +1856,7 @@ end interface
 
 interface
    integer function trexio_read_mo_2e_int_eri_lr_size (trex_file, &
-                                                          size_max) bind(C)
+                                                   size_max) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(out) :: size_max
@@ -1865,7 +1865,7 @@ end interface
 
 interface
    integer function trexio_read_rdm_2e_size (trex_file, &
-                                                          size_max) bind(C)
+                                                   size_max) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(out) :: size_max
@@ -1874,7 +1874,7 @@ end interface
 
 interface
    integer function trexio_read_rdm_2e_upup_size (trex_file, &
-                                                          size_max) bind(C)
+                                                   size_max) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(out) :: size_max
@@ -1883,7 +1883,7 @@ end interface
 
 interface
    integer function trexio_read_rdm_2e_dndn_size (trex_file, &
-                                                          size_max) bind(C)
+                                                   size_max) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(out) :: size_max
@@ -1892,7 +1892,7 @@ end interface
 
 interface
    integer function trexio_read_rdm_2e_updn_size (trex_file, &
-                                                          size_max) bind(C)
+                                                   size_max) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(out) :: size_max
@@ -3124,8 +3124,8 @@ end interface
 
 interface
    integer function trexio_write_ao_2e_int_eri (trex_file, &
-                                                      offset_file, buffer_size, &
+                                               offset_file, buffer_size, &
-                                                      index_sparse, value_sparse) bind(C)
+                                               index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file
@@ -3137,8 +3137,8 @@ end interface
 
 interface
    integer function trexio_write_ao_2e_int_eri_lr (trex_file, &
-                                                      offset_file, buffer_size, &
+                                               offset_file, buffer_size, &
-                                                      index_sparse, value_sparse) bind(C)
+                                               index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file
@@ -3150,8 +3150,8 @@ end interface
 
 interface
    integer function trexio_write_mo_2e_int_eri (trex_file, &
-                                                      offset_file, buffer_size, &
+                                               offset_file, buffer_size, &
-                                                      index_sparse, value_sparse) bind(C)
+                                               index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file
@@ -3163,8 +3163,8 @@ end interface
 
 interface
    integer function trexio_write_mo_2e_int_eri_lr (trex_file, &
-                                                      offset_file, buffer_size, &
+                                               offset_file, buffer_size, &
-                                                      index_sparse, value_sparse) bind(C)
+                                               index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file
@@ -3176,8 +3176,8 @@ end interface
 
 interface
    integer function trexio_write_rdm_2e (trex_file, &
-                                                      offset_file, buffer_size, &
+                                               offset_file, buffer_size, &
-                                                      index_sparse, value_sparse) bind(C)
+                                               index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file
@@ -3189,8 +3189,8 @@ end interface
 
 interface
    integer function trexio_write_rdm_2e_upup (trex_file, &
-                                                      offset_file, buffer_size, &
+                                               offset_file, buffer_size, &
-                                                      index_sparse, value_sparse) bind(C)
+                                               index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file
@@ -3202,8 +3202,8 @@ end interface
 
 interface
    integer function trexio_write_rdm_2e_dndn (trex_file, &
-                                                      offset_file, buffer_size, &
+                                               offset_file, buffer_size, &
-                                                      index_sparse, value_sparse) bind(C)
+                                               index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file
@@ -3215,8 +3215,8 @@ end interface
 
 interface
    integer function trexio_write_rdm_2e_updn (trex_file, &
-                                                      offset_file, buffer_size, &
+                                               offset_file, buffer_size, &
-                                                      index_sparse, value_sparse) bind(C)
+                                               index_sparse, value_sparse) bind(C)
      use, intrinsic :: iso_c_binding
      integer(8), intent(in), value :: trex_file
      integer(8), intent(in), value :: offset_file