Commit 07046c7a authored by Micael Oliveira's avatar Micael Oliveira
Browse files

Merge branch 'release-0.2.4' into 'master'

Release 0.2.4

See merge request !34
parents 3c6ca3aa b06ee093
Pipeline #1206 passed with stage
in 1 minute and 23 seconds
......@@ -31,7 +31,7 @@
# Initialize Autoconf
AC_PREREQ(2.62)
AC_INIT([Libpspio], [0.2.3],
AC_INIT([Libpspio], [0.2.4],
[https://bugs.launchpad.net/libpspio/], [libpspio])
AC_REVISION([Autotools support for Libpspio])
AC_CONFIG_AUX_DIR([config/gnu])
......
......@@ -31,7 +31,7 @@
# Initialize Autoconf
AC_PREREQ(2.62)
AC_INIT([Libpspio-Fortran], [0.2.3],
AC_INIT([Libpspio-Fortran], [0.2.4],
[https://bugs.launchpad.net/libpspio/], [libpspio-fortran])
AC_REVISION([Autotools support for Libpspio-Fortran])
AC_CONFIG_AUX_DIR([config/gnu])
......
......@@ -45,8 +45,8 @@ typedef struct{
int format_guessed;/**< Format of the file guessed by pspio_pspdata_read. */
char symbol[4]; /**< Atomic symbol */
double z; /**< Atomic number */
double zvalence; /**< charge of pseudopotential ion - valence electrons */
double nelvalence; /**< number of electrons - normally equal to zion, except for special cases for ions */
double zvalence; /**< charge of pseudopotential ion */
double nelvalence; /**< number of electrons; normally equal to zvalence, except for special cases for ions */
int l_max; /**< maximal angular momentum channel */
int wave_eq; /**< type of wave equation which was solved: Dirac, Scalar Relativistic, or Schroedinger */
double total_energy; /**< the total energy of the pseudo atom */
......
......@@ -446,6 +446,7 @@ int upf_read_pswfc(FILE *fp, int np, pspio_pspdata_t *pspdata)
SKIP_FUNC_ON_ERROR( upf_tag_init(fp,"PP_PSWFC",GO_BACK) );
/* Read states */
pspdata->nelvalence = 0.0;
lmax = -1;
l = -1;
for (is=0; is<pspdata->n_states; is++) {
......@@ -476,6 +477,7 @@ int upf_read_pswfc(FILE *fp, int np, pspio_pspdata_t *pspdata)
SUCCEED_OR_BREAK( pspio_state_alloc(&pspdata->states[is], np) );
SUCCEED_OR_BREAK( pspio_state_init(pspdata->states[is], 0.0,
qn, occ, 0.0, pspdata->mesh, wf, label) );
pspdata->nelvalence += occ;
}
pspdata->l_max = lmax;
......
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