Changeset 183

Timestamp:

09/01/11 19:29:04 (22 months ago)

Author:

micael

Message:

• Added function to evaluate projectors.
• Corrected small bug.

Location:

trunk/src

Files:

• pspio_pspdata.c (modified) (1 diff)
• pspio_pspdata.h (modified) (3 diffs)

trunk/src/pspio_pspdata.c

@@ -137 +137 @@
  **********************************************************************/
 
-int pspio_pspdata_potential_get(const pspio_pspdata_t *data, const int n,
-      const int l, const double j, const double r, double *value) {
-  ASSERT(data != NULL, PSPIO_ERROR)
-  ASSERT(value != NULL, PSPIO_ERROR)
-  ASSERT((n >= 0) && (l >=0) &&
-    ((j == 0) || (abs(j - (double)l) - 0.5 < 10e-9)), PSPIO_ERROR)
+int pspio_pspdata_potential_get(const pspio_pspdata_t *data, const int l,
+      const double j, const double r, double *value) {
+  ASSERT(data != NULL, PSPIO_ERROR);
+  ASSERT(value != NULL, PSPIO_ERROR);
+  ASSERT((l >=0) &&
+         ((j == 0) || (abs(j - (double)l) - 0.5 < 10e-9)), PSPIO_ERROR);
 
-  HANDLE_FUNC_ERROR(pspio_meshfunc_eval(data->potentials[l+(int)j]->v,r,value))
+  HANDLE_FUNC_ERROR(pspio_meshfunc_eval(data->potentials[l+(int)j]->v,r,value));
 
   return PSPIO_SUCCESS;
 }
+
+
+int pspio_pspdata_kbprojector_get(const pspio_pspdata_t *data, const int l,
+      const double j, const double r, double *value) {
+  ASSERT(data != NULL, PSPIO_ERROR);
+  ASSERT(value != NULL, PSPIO_ERROR);
+  ASSERT( (l >=0) &&
+         ((j == 0) || (abs(j - (double)l) - 0.5 < 10e-9)), PSPIO_ERROR);
+
+  HANDLE_FUNC_ERROR(pspio_meshfunc_eval(data->kb_projectors[l+(int)j]->proj,r,value));
+
+  return PSPIO_SUCCESS;
+}

trunk/src/pspio_pspdata.h

@@ -97 +97 @@
 
   // The states
-  int n_states;          /**< number of electronic states */
+  int **qn_to_istate;     /**< table giving the position of the state from the quantum numbers */ 
+  int n_states;           /**< number of electronic states */
   pspio_state_t **states; /**< struct with electronic states */
 
@@ -153 +154 @@
  * radius and angular momenta.
  * @param[in] psp_data: pointer to psp_data structure to be probed
- * @param[in] n: quantum number
  * @param[in] l: angular momentum
  * @param[in] j: total angular momentum
@@ -162 +162 @@
  *       keep performance in mind when tweaking it.
  */
-int pspio_pspdata_potential_get(const pspio_pspdata_t *data, const int n,
-      const int l, const double j, const double r, double *value);
+int pspio_pspdata_potential_get(const pspio_pspdata_t *data, const int l, 
+     const double j, const double r, double *value);
+
+/**
+ * Gets a KB projector associated with the psp_data structure for given
+ * radius and angular momenta.
+ * @param[in] psp_data: pointer to psp_data structure to be probed
+ * @param[in] l: angular momentum
+ * @param[in] j: total angular momentum
+ * @param[in] r: radius
+ * @param[out] value: value of the specified projector at r
+ * @return error code.
+ * @note This routine is called many times when using Libpspio. Please
+ *       keep performance in mind when tweaking it.
+ */
+int pspio_pspdata_kbprojector_get(const pspio_pspdata_t *data, const int l,
+      const double j, const double r, double *value);
 
 #endif