RMCProfile: NEUTRON_COEFFICIENTS

[HankunXu]

Hi, all,

"NEUTRON_COEFFICIENTS" is explicitly used as a subordinate keyword for "NEUTRON_REAL_SPACE_DATA" and "NEUTRON_RECIPROCAL_SPACE_DATA",

So, what about "XRAY_RECIPROCAL_SPACE_DATA",
          
         (1) The subordinate keywords under the main keyword are directly entered as "NEUTRON_COEFFICIENTS";

   

Code:

XRAY_RECIPROCAL_SPACE_DATA ::
  > FILENAME :: 1.dat
  > DATA_TYPE :: F(Q)
  > FIT_TYPE :: F(Q)
  > FITTED_SCALE
  > NEUTRON_COEFFICIENTS:: 0.01510    0.00547    0.19228    0.00049    0.03480    0.61196       
  > CONVOLVE ::
  > RECIPROCAL_SPACE_FIT :: 1 1110 1
  > RECIPROCAL_SPACE_PARAMETERS :: 1 1110 0.003
  > REAL_SPACE_FIT :: 100 1600 1
  > REAL_SPACE_PARAMETERS :: 100 1600 2000

          (2) or do we need to change the major keyword as "NEUTRON_RECIPROCAL_SPACE_DATA", i.e., nominally for the neutron, but actually for xray ?

   

Code:

NEUTRON_REAL_SPACE_DATA :: 1
  > FILENAME ::1.dat
  > DATA_TYPE :: D(r)
  > FIT_TYPE :: D(r)
  > START_POINT :: 100
  > END_POINT :: 1600
  > CONSTANT_OFFSET ::   0.0000
  > WEIGHT ::   0.015
  > NEUTRON_COEFFICIENTS:: 0.01510    0.00547    0.19228     0.00049 0.03480    0.61196
  > NO_FITTED_OFFSET
  > FITTED_SCALE

"NEUTRON_COEFFICIENTS" would be the best choice if we want to distinguish the same element at different sites.

Thanks