DCON - BUGFIX - Fixed bug in the calculation of the kinetic torque matrix when using the electron terms or method==1.

Author: matt-pharr

dcon/fourfit.F

@@ -1071,7 +1071,7 @@ SUBROUTINE fourfit_kinetic_matrix(methodin,writein)
                   kwmat_l = 0
                   ktmat_l = 0
                   tphi = tpsi(psifac,nn,l,zi,mi,wdfac,divxfac,.TRUE.,
-     $                 ft//"wmm",op_wmats=ktmat_l)
+     $                 ft//"wmm",op_wmats=kwmat_l)
                   tphi = tpsi(psifac,nn,l,zi,mi,wdfac,divxfac,.TRUE.,
      $                 ft//"tmm",op_wmats=ktmat_l)
                   kwmatls(:,:,:,ipsi,l) = kwmatls(:,:,:,ipsi,l)+kwmat_l
@@ -1310,7 +1310,7 @@ SUBROUTINE fourfit_kinetic_matrix(methodin,writein)
                   kwmat_l = 0
                   ktmat_l = 0
                   tphi = tpsi(psifac,nn,l,zi,mi,wdfac,divxfac,.FALSE.,
-     $                 ft//"wmm",op_wmats=ktmat_l)
+     $                 ft//"wmm",op_wmats=kwmat_l)
                   kwmat = kwmat+kwmat_l
                   tphi = tpsi(psifac,nn,l,zi,mi,wdfac,divxfac,.FALSE.,
      $                 ft//"tmm",op_wmats=ktmat_l)

docs/conf.py

@@ -62,7 +62,7 @@
 # The short X.Y version.
 version = '1.5'
 # The full version, including alpha/beta/rc tags.
-release = '1.5.4'
+release = '1.5.5'
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.

docs/releases.rst

@@ -10,6 +10,14 @@ Note, backwards compatibility is defined as the ability to return to a previous
 
 The `github release notes <https://github.com/PrincetonUniversity/GPEC/releases>`_ are reproduced below.
 
+GPEC v1.5.5
+===========
+
+Fixes
+------
+- DCON - Fixes bug in the calculation of the kinetic torque matrix when using either the electron terms or method==1.
+
+
 GPEC v1.5.4
 ===========