qp2/scripts/qp_import_trexio.py

#!/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 numpy as np
import subprocess
import tempfile
from functools import reduce
from ezfio import ezfio
from docopt import docopt
import qp_bitmasks

try:
  import trexio
except ImportError:
    print("Error: trexio python module is not found. Try python3 -m pip install trexio")
    sys.exit(1)


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 uint64_to_int64(u):
    # Check if the most significant bit is set
    if u & (1 << 63):
        # Calculate the two's complement
        result = -int(np.bitwise_not(np.uint64(u))+1)
    else:
        # The number is already positive
        result = u
    return result

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):

    warnings = []
    trexio_file = trexio.File(trexio_filename,mode='r',back_end=trexio.TREXIO_AUTO)

    ezfio.set_file(filename)
    ezfio.set_trexio_trexio_file(trexio_filename)

    print("Nuclei\t\t...\t", end=' ')

    charge = [0.]
    if trexio.has_nucleus(trexio_file):
        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")

    else:
        ezfio.set_nuclei_nucl_num(1)
        ezfio.set_nuclei_nucl_charge([0.])
        ezfio.set_nuclei_nucl_coord([0.,0.,0.])
        ezfio.set_nuclei_nucl_label(["X"])
        print("None")
        warnings.append("No geometry found in the TREXIO file")



    print("Electrons\t...\t", end=' ')

    try:
        num_beta = trexio.read_electron_dn_num(trexio_file)
    except:
        num_beta = int(sum(charge))//2

    try:
        num_alpha = trexio.read_electron_up_num(trexio_file)
    except:
        num_alpha = int(sum(charge)) - num_beta

    if num_alpha == 0:
        print("\n\nError: There are zero electrons in the TREXIO file.\n\n")
        sys.exit(1)
    ezfio.set_electrons_elec_alpha_num(num_alpha)
    ezfio.set_electrons_elec_beta_num(num_beta)

    print(f"{num_alpha} {num_beta}")

    print("Basis\t\t...\t", end=' ')

    shell_num = 0
    try:
        basis_type = trexio.read_basis_type(trexio_file)

        if basis_type.lower() in ["gaussian", "slater"]:
            shell_num   = trexio.read_basis_shell_num(trexio_file)
            prim_num    = trexio.read_basis_prim_num(trexio_file)
            ang_mom     = trexio.read_basis_shell_ang_mom(trexio_file)
            nucl_index  = trexio.read_basis_nucleus_index(trexio_file)
            exponent    = trexio.read_basis_exponent(trexio_file)
            coefficient = trexio.read_basis_coefficient(trexio_file)
            shell_index = trexio.read_basis_shell_index(trexio_file)
            ao_shell    = trexio.read_ao_shell(trexio_file)

            ezfio.set_basis_basis("Read from TREXIO")
            ezfio.set_ao_basis_ao_basis("Read from TREXIO")
            ezfio.set_basis_shell_num(shell_num)
            ezfio.set_basis_prim_num(prim_num)
            ezfio.set_basis_shell_ang_mom(ang_mom)
            ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
            ezfio.set_basis_prim_expo(exponent)

            nucl_shell_num = []
            prev = None
            m = 0
            for i in ao_shell:
                if i != prev:
                   m += 1
                   if prev is None or nucl_index[i] != nucl_index[prev]:
                        nucl_shell_num.append(m)
                        m = 0
                prev = i
            assert (len(nucl_shell_num) == nucl_num)

            shell_prim_num = []
            prev = shell_index[0]
            count = 0
            for i in shell_index:
                if i != prev:
                   shell_prim_num.append(count)
                   count = 0
                count += 1
                prev = i
            shell_prim_num.append(count)

            assert (len(shell_prim_num) == shell_num)

            ezfio.set_basis_shell_prim_num(shell_prim_num)
            ezfio.set_basis_shell_index([x+1 for x in 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)
            for i,p in enumerate(prim_factor):
                coefficient[i] *= prim_factor[i]
            ezfio.set_ao_basis_primitives_normalized(False)
            ezfio.set_basis_prim_coef(coefficient)

        elif basis_type.lower() == "numerical":

            shell_num   = trexio.read_basis_shell_num(trexio_file)
            prim_num    = shell_num
            ang_mom     = trexio.read_basis_shell_ang_mom(trexio_file)
            nucl_index  = trexio.read_basis_nucleus_index(trexio_file)
            exponent    = [1.]*prim_num
            coefficient = [1.]*prim_num
            shell_index = [i for i in range(shell_num)]
            ao_shell    = trexio.read_ao_shell(trexio_file)

            ezfio.set_basis_basis("None")
            ezfio.set_ao_basis_ao_basis("None")
            ezfio.set_basis_shell_num(shell_num)
            ezfio.set_basis_prim_num(prim_num)
            ezfio.set_basis_shell_ang_mom(ang_mom)
            ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
            ezfio.set_basis_prim_expo(exponent)
            ezfio.set_basis_prim_coef(coefficient)

            nucl_shell_num = []
            prev = None
            m = 0
            for i in ao_shell:
                if i != prev:
                   m += 1
                   if prev is None or nucl_index[i] != nucl_index[prev]:
                        nucl_shell_num.append(m)
                        m = 0
                prev = i
            assert (len(nucl_shell_num) == nucl_num)

            shell_prim_num = []
            prev = shell_index[0]
            count = 0
            for i in shell_index:
                if i != prev:
                   shell_prim_num.append(count)
                   count = 0
                count += 1
                prev = i
            shell_prim_num.append(count)

            assert (len(shell_prim_num) == shell_num)

            ezfio.set_basis_shell_prim_num(shell_prim_num)
            ezfio.set_basis_shell_index([x+1 for x in shell_index])
            ezfio.set_basis_nucleus_shell_num(nucl_shell_num)

            shell_factor = trexio.read_basis_shell_factor(trexio_file)
        else:
           raise TypeError

        print(basis_type)
    except:
        raise
        print("None")
        ezfio.set_ao_basis_ao_cartesian(True)

    print("AOS\t\t...\t", end=' ')

    try:
        cartesian = trexio.read_ao_cartesian(trexio_file)
    except:
        cartesian = True

    ao_num = trexio.read_ao_num(trexio_file)
    ezfio.set_ao_basis_ao_num(ao_num)

    trexio_file_cart = trexio_file
    if basis_type.lower() == "gaussian" and not cartesian:
        try:
          import trexio_tools
          fd, tmp = tempfile.mkstemp()
          os.close(fd)
          retcode = subprocess.call(["trexio", "convert-to", "-t", "cartesian", "-o", tmp, trexio_filename])
          trexio_file_cart = trexio.File(tmp,mode='r',back_end=trexio.TREXIO_AUTO)
          cartesian = trexio.read_ao_cartesian(trexio_file_cart)
          os.unlink(tmp)
        except:
          pass

    if cartesian and basis_type.lower() == "gaussian" and shell_num > 0:
        ao_shell    = trexio.read_ao_shell(trexio_file)
        at = [ nucl_index[i]+1 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])

        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_prim_num_max(prim_num_max)
        ezfio.set_ao_basis_ao_coef(coef)
        ezfio.set_ao_basis_ao_expo(expo)

        print("OK")

    else:
        if basis_type.lower() == "gaussian" and not cartesian:
          warnings.append(f"Spherical AOs not handled by QP. Convert the TREXIO file using trexio_tools:\n trexio convert-to -t cartesian -o cartesian_{trexio_filename} {trexio_filename}")
        warnings.append("Integrals should be imported using:\n qp run import_trexio_integrals")
        print("None")



    #                _
    # |\/|  _   _   |_)  _.  _ o  _
    # |  | (_) _>   |_) (_| _> | _>
    #

    print("MOS\t\t...\t", end=' ')

    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)
    ezfio.set_determinants_mo_label(label)

    try:
      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" ]
    except trexio.Error:
      pass

    try:
      mo_num = trexio.read_mo_num(trexio_file)
      ezfio.set_mo_basis_mo_num(mo_num)

      # Read coefs from temporary cartesian file created in the AO section
      MoMatrix = trexio.read_mo_coefficient(trexio_file_cart)

      # Renormalize MO coefs if needed
      if trexio.has_ao_normalization(trexio_file_cart):
        ezfio.set_ao_basis_ao_normalized(False)
        norm = trexio.read_ao_normalization(trexio_file_cart)
#        for j in range(mo_num):
#           for i,f in enumerate(norm):
#              MoMatrix[i,j] *= f
      ezfio.set_mo_basis_mo_coef(MoMatrix)

      mo_occ = [ 0. for i in range(mo_num) ]
      for i in range(num_alpha):
         mo_occ[i] += 1.
      for i in range(num_beta):
         mo_occ[i] += 1.
      ezfio.set_mo_basis_mo_occ(mo_occ)
      print("OK")
    except:
      print("None")



    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": z_core[center],
                               "contr": {} }
               for j in range(max_ang_mom_plus_1[center]+1):
                    ecp[center]["contr"][j] = []

            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:
            ecp_nl [center] = {}
            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][k]
                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 l in range( len(ecp_nl[center]) ):
                for k in range( len(ecp_nl[center][l]) ):
                    v, n, dz = ecp_nl[center][l][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)
        print("OK")

    else:
        print("None")

    print("Determinant\t...\t", end=' ')
    alpha = [ i for i in range(num_alpha) ]
    beta  = [ i for i in range(num_beta) ]
    if trexio.has_mo_spin(trexio_file):
       spin = trexio.read_mo_spin(trexio_file)
       if max(spin) == 1:
         tmp   = [ i for i in range(len(spin)) if spin[i] == 0 ]
         alpha = [ tmp[i] for i in range(num_alpha) ]
         tmp   = [ i for i in range(len(spin)) if spin[i] == 1 ]
         beta  = [ tmp[i] for i in range(num_beta) ]
         warnings.append("UHF orbitals orbitals read", end=' ')
    alpha_s = ['0']*mo_num
    beta_s  = ['0']*mo_num
    for i in alpha:
      alpha_s[i] = '1'
    for i in beta:
      beta_s[i] = '1'
    alpha_s = ''.join(alpha_s)[::-1]
    beta_s = ''.join(beta_s)[::-1]
    def conv(i):
      try:
        result = np.int64(i)
      except:
        result = np.int64(i-2**63-1)
      return result

    alpha = [ uint64_to_int64(int(i,2)) for i in qp_bitmasks.string_to_bitmask(alpha_s) ][::-1]
    beta  = [ uint64_to_int64(int(i,2)) for i in qp_bitmasks.string_to_bitmask(beta_s ) ][::-1]
    ezfio.set_determinants_bit_kind(8)
    ezfio.set_determinants_n_int(1+mo_num//64)
    ezfio.set_determinants_n_det(1)
    ezfio.set_determinants_n_states(1)
    ezfio.set_determinants_psi_det(alpha+beta)
    ezfio.set_determinants_psi_coef([[1.0]])
    print("OK")


    for w in warnings:
      s = "-------------"
      print (s)
      print (w)




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__)

    FILE = get_full_path(ARGUMENTS['FILE'])
    trexio_filename = 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()