How to use the radis.levels.dunham.Gv function in radis

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github radis / radis / radis / levels / vibrating_rotor.py View on Github external
raise NotImplementedError('Mixed term {0} not implemented for uncoupled rovib model'.format(
                    k))
        else:
            raise KeyError('Unexpected coefficient: {0}'.format(k))
    
    coeffs_vib1 = coeffs_vib['1']
    coeffs_vib2 = coeffs_vib['2']
    coeffs_vib3 = coeffs_vib['3']
    
    # Get rotational coeffs:
    coeffs_rot = {k:v for (k,v) in coeff_dict.items() if k in herzberg_coefficients_rot}
    
    # Energies
    G1 = Gv(v1, gv=gv1, **coeffs_vib1)
    G2 = Gv(v2, gv=gv2, **coeffs_vib2)
    G3 = Gv(v3, gv=gv3, **coeffs_vib3)
    G = G1 + G2 + G3
    F = Fv(0, J, **coeffs_rot)      # Uncoupled model: v dependance ignored
    
    if remove_ZPE:
        ZPE = (Gv(0, **coeffs_vib1) + Gv(0, gv=2, **coeffs_vib2) + Gv(0, **coeffs_vib3))
    else:
        ZPE = 0

    return G + F - ZPE   # cm-1
github radis / radis / radis / db / classes.py View on Github external
beta_e = c.get('beta_e', 0)
            gamma_e = c.get('gamma_e', 0)
            delta_e = c.get('delta_e', 0)
            pi_e = c.get('pi_e', 0)

            He = c.get('He', 0)
            eta_e = c.get('eta_e', 0)

            # Energies
#            Te = c['Te']      # electronic energy
            G = Gv(v, we, wexe, weye, weze, weae, webe)   # vibrational energy
            F = Fv(v, J, Be, De, alpha_e, beta_e, gamma_e, delta_e, pi_e=pi_e,
                   He=He, eta_e=eta_e)    # rotational energy

            if remove_ZPE:
                ZPE = Gv(0, we, wexe, weye, weze)
            else:
                ZPE = 0

            E = G + F - ZPE    # cm-1

        except KeyError as err:
            raise KeyError('Mandatory spectroscopic constant `{0}` '.format(err.args[0]) +
                           'not defined for electronic state {0}'.format(self.get_fullname()) +
                           '. Check your ElectronicState definition')

        return E
github radis / radis / radis / levels / vibrating_rotor.py View on Github external
coeffs_vib1 = coeffs_vib['1']
    coeffs_vib2 = coeffs_vib['2']
    coeffs_vib3 = coeffs_vib['3']
    
    # Get rotational coeffs:
    coeffs_rot = {k:v for (k,v) in coeff_dict.items() if k in herzberg_coefficients_rot}
    
    # Energies
    G1 = Gv(v1, gv=gv1, **coeffs_vib1)
    G2 = Gv(v2, gv=gv2, **coeffs_vib2)
    G3 = Gv(v3, gv=gv3, **coeffs_vib3)
    G = G1 + G2 + G3
    F = Fv(0, J, **coeffs_rot)      # Uncoupled model: v dependance ignored
    
    if remove_ZPE:
        ZPE = (Gv(0, **coeffs_vib1) + Gv(0, gv=2, **coeffs_vib2) + Gv(0, **coeffs_vib3))
    else:
        ZPE = 0

    return G + F - ZPE   # cm-1
github radis / radis / radis / levels / vibrating_rotor.py View on Github external
elif k in herzberg_coefficients_rovib:
            raise NotImplementedError('Mixed term {0} not implemented for uncoupled rovib model'.format(
                    k))
        else:
            raise KeyError('Unexpected coefficient: {0}'.format(k))
    
    coeffs_vib1 = coeffs_vib['1']
    coeffs_vib2 = coeffs_vib['2']
    coeffs_vib3 = coeffs_vib['3']
    
    # Get rotational coeffs:
    coeffs_rot = {k:v for (k,v) in coeff_dict.items() if k in herzberg_coefficients_rot}
    
    # Energies
    G1 = Gv(v1, gv=gv1, **coeffs_vib1)
    G2 = Gv(v2, gv=gv2, **coeffs_vib2)
    G3 = Gv(v3, gv=gv3, **coeffs_vib3)
    G = G1 + G2 + G3
    F = Fv(0, J, **coeffs_rot)      # Uncoupled model: v dependance ignored
    
    if remove_ZPE:
        ZPE = (Gv(0, **coeffs_vib1) + Gv(0, gv=2, **coeffs_vib2) + Gv(0, **coeffs_vib3))
    else:
        ZPE = 0

    return G + F - ZPE   # cm-1
github radis / radis / radis / levels / vibrating_rotor.py View on Github external
coeffs_vib[vib_mode][k[:-1]] = v
        elif k in herzberg_coefficients_rovib:
            raise NotImplementedError('Mixed term {0} not implemented for uncoupled rovib model'.format(
                    k))
        else:
            raise KeyError('Unexpected coefficient: {0}'.format(k))
    
    coeffs_vib1 = coeffs_vib['1']
    coeffs_vib2 = coeffs_vib['2']
    coeffs_vib3 = coeffs_vib['3']
    
    # Get rotational coeffs:
    coeffs_rot = {k:v for (k,v) in coeff_dict.items() if k in herzberg_coefficients_rot}
    
    # Energies
    G1 = Gv(v1, gv=gv1, **coeffs_vib1)
    G2 = Gv(v2, gv=gv2, **coeffs_vib2)
    G3 = Gv(v3, gv=gv3, **coeffs_vib3)
    G = G1 + G2 + G3
    F = Fv(0, J, **coeffs_rot)      # Uncoupled model: v dependance ignored
    
    if remove_ZPE:
        ZPE = (Gv(0, **coeffs_vib1) + Gv(0, gv=2, **coeffs_vib2) + Gv(0, **coeffs_vib3))
    else:
        ZPE = 0

    return G + F - ZPE   # cm-1
github radis / radis / radis / db / classes.py View on Github external
# Rotational constants
            Be = c['Be']
            De = c.get('De', 0)

            alpha_e = c.get('alpha_e', 0)
            beta_e = c.get('beta_e', 0)
            gamma_e = c.get('gamma_e', 0)
            delta_e = c.get('delta_e', 0)
            pi_e = c.get('pi_e', 0)

            He = c.get('He', 0)
            eta_e = c.get('eta_e', 0)

            # Energies
#            Te = c['Te']      # electronic energy
            G = Gv(v, we, wexe, weye, weze, weae, webe)   # vibrational energy
            F = Fv(v, J, Be, De, alpha_e, beta_e, gamma_e, delta_e, pi_e=pi_e,
                   He=He, eta_e=eta_e)    # rotational energy

            if remove_ZPE:
                ZPE = Gv(0, we, wexe, weye, weze)
            else:
                ZPE = 0

            E = G + F - ZPE    # cm-1

        except KeyError as err:
            raise KeyError('Mandatory spectroscopic constant `{0}` '.format(err.args[0]) +
                           'not defined for electronic state {0}'.format(self.get_fullname()) +
                           '. Check your ElectronicState definition')

        return E