Module ri_prime

Functions

func_ri_prime(data)
Calculate the transformed relaxation values.

func_ri_prime_rex(data)
Calculate the transformed relaxation values.

func_dri_djw_prime(data)
Spectral density parameter derivatives.

func_dri_drex_prime(data)
Chemical exchange derivatives.

func_dri_dr_prime(data)
Bond length derivatives.

func_dri_dcsa_prime(data)
CSA derivatives.

func_d2ri_djwidjwj_prime(data)
Spectral density parameter / spectral density parameter Hessian.

func_d2ri_djwdcsa_prime(data)
Spectral density parameter / CSA Hessian.

func_d2ri_djwdr_prime(data)
Spectral density parameter / bond length Hessian.

func_d2ri_dcsa2_prime(data)
CSA / CSA Hessian.

func_d2ri_dr2_prime(data)
Bond length / bond length Hessian.

Variables

__package__ = None

Function Details

func_d2ri_djwidjwj_prime(data)

Spectral density parameter / spectral density parameter Hessian.

The equations are:

     d2R1()
   ---------  =  dip_const_func . dip_Jw_R1_hess  +  csa_const_func . csa_Jw_R1_hess
   dJwi.dJwj

     d2R2()      dip_const_func                      csa_const_func
   ---------  =  -------------- . dip_Jw_R2_hess  +  -------------- . csa_Jw_R2_hess
   dJwi.dJwj           2                                   6

   d2sigma_noe()
   -------------  =  dip_const_func . dip_Jw_sigma_noe_hess
     dJwi.dJwj

     d2Ri()
   ---------  =  dip_comps_func . dip_jw_comps_hess  +  csa_comps_func . csa_jw_comps_hess
   dJwi.dJwj

func_d2ri_djwdcsa_prime(data)

Spectral density parameter / CSA Hessian.

The equations are:

    d2R1()
   --------  =  csa_const_grad . csa_Jw_R1_grad
   dJw.dcsa

    d2R2()      csa_const_grad
   --------  =  -------------- . csa_Jw_R2_grad
   dJw.dcsa           6

   d2sigma_noe()
   -------------  =  0
     dJw.dcsa

    d2Ri()
   --------  =  csa_comps_grad . csa_jw_comps_grad
   dJw.dcsa

func_d2ri_djwdr_prime(data)

Spectral density parameter / bond length Hessian.

The equations are:

   d2R1()
   ------  =  dip_const_grad . dip_Jw_R1_grad
   dJw.dr

   d2R2()     dip_const_grad
   ------  =  -------------- . dip_Jw_R2_grad
   dJw.dr           2

   d2sigma_noe()
   -------------  =  dip_const_grad . dip_Jw_sigma_noe_grad
      dJw.dr

   d2Ri()
   ------  =  dip_comps_grad . dip_jw_comps_grad
   dJw.dr

func_d2ri_dcsa2_prime(data)

CSA / CSA Hessian.

The equations are:

    d2R1()
   -------  =  csa_const_hess  . csa_Jw_R1_func
   dcsa**2

    d2R2()     csa_const_hess
   -------  =  -------------- . csa_Jw_R2_func
   dcsa**2           6

   d2sigma_noe()
   -------------  =  0
      dcsa**2

    d2Ri()
   -------  =  csa_comps_hess  . csa_jw_comps_func
   dcsa**2

func_d2ri_dr2_prime(data)

Bond length / bond length Hessian.

The equations are:

   d2R1()
   ------  =  dip_const_hess . dip_Jw_R1_func
   dr**2

   d2R2()     dip_const_hess
   ------  =  -------------- . dip_Jw_R2_func
   dr**2            2

   d2sigma_noe()
   -------------  =  dip_const_hess . dip_Jw_sigma_noe_func
       dr**2

   d2Ri()
   ------  =  dip_comps_hess . dip_jw_comps_func
   dr**2