Changeset 56

Timestamp:

08/30/11 11:18:11 (21 months ago)

Author:

joseba

Message:

started reading the UPF file.
Some other doc corrections

File:

• trunk/src/read_upf.c (modified) (1 diff)

trunk/src/read_upf.c

@@ -24 +24 @@
 
 #include <pspio.h>
-#include <stdio.h>
+#include "stdio.h"
 
+/**
+ * Init the UPF file read
+ * @param[in,out] psp_data the data structure
+ * @param[in] fp a stream of the input file
+ * @return error code
+ */
+int pspio_upf_init(char FILE * fp, pspio_pspdata_t * psp_data);
+int pspio_upf_end(pspio_pspdata_t * psp_data);
+int pspio_upf_file_read(FILE * fp, pspio_pspdata_t * psp_data);
 
-int init_tag(int unit, char * string, int go_back);
+int tag_isdef(FILE * fp, char * string);
+int init_tag(FILE * fp, char * string, int go_back);
 int check_end_tag(char * tag);
-int ps_upf_init(pspio_pspdata_t * ps_upf, char * filename);
-int ps_upf_end(pspio_pspdata_t * ps_upf);
-int ps_upf_file_read(int unit, pspio_pspdata_t * ps_upf);
-int tag_isdef(int unit, char * string);
 
-int ps_upf_cutoff_radii(pspio_pspdata_t * ps_upf);
+int pspio_upf_cutoff_radii(pspio_pspdata_t * psp_data);
+
 /**
  * checks normalization of the pseudo wavefunctions
  */   
-int ps_upf_check_rphi(pspio_pspdata_t * ps_upf);
+int pspio_upf_check_rphi(pspio_pspdata_t * psp_data);
+
+
+
+ /* start the implementations */
+/*****************************/
+int  pspio_upf_init(char FILE * fp, pspio_pspdata_t * psp_data){
+  char tmp_filename[256];
+  int ierr;
+  
+  pspio_upf_file_read(fp,psp_data);
+}
+
+int pspio_upf_file_read(FILE * fp, pspio_pspdata_t * psp_data){
+  int ierr;
+  int version_number;
+  char line[MAX_LINE + 1];
+  
+  init_tag(fp,"PP_HEADER", 1);
+  fscanf(fp,"%d",version_number); //read the version number
+  fgets(line, sizeof line, fp); //skip the rest of the line
+  fgets(psp_data->symbol, sizeof line, fp); //read the symbol
+  fgets(line, 2, fp);  // kind of pseudo-potentials US|NC|PAW    "Ultrasoft|Norm conserving|Projector-augmented" 
+  if (!strncpm(line,"NC",2)) {
+    printf("LIBPSP_IO can only read norm-conserving pseudo-potentials from UPF format.");
+    return PSPIO_TYPE_ERROR;
+  }
+  fscanf(fp,"%d",psp_data->nlcc); // read the nonlinear core correction
+  fgets(line, sizeof line, fp); //skip the rest of the line
+  fscanf(fp,"%d",psp_data->exchange); //read the exchange-correlation functional !!CORRECTION NEEDED!!!!!!!!!!!!!!!!! either we have to skipt or read it like in LIBXC
+  //read(unit,*) dummy                ! dft      "Exch-Corr"                                                                                                                                                          
+  fgets(line, sizeof line, fp); //skip the rest of the line
+  fscanf(fp,"%4.11f",psp_data->zvalence); //read the Z valence
+  fgets(line, sizeof line, fp); //skip the rest of the line
+  fgets(line, sizeof line, fp); //skip the total energy
+  fscanf(fp,"4.7f",psp_data->rc); //read the suggested cutoff for wfc
+  //fscanf ??? read the suggested cutoff for rho
+  fgets(line, sizeof line, fp); //skip the rest of the line
+  fscanf(fp,"%d",psp_data->lmax); //read the max angular momentun component (Note: is not the lmax needed by Octopus
+  fgets(line, sizeof line, fp); //skip the rest of the line
+  fscanf(fp,"%d",psp_data->states->np); //read the number of points in mesh
+  fgets(line, sizeof line, fp); //skip the rest of the line
+  fscanf(fp,"%d %d",psp_data->n_states,psp_data->pspio_kb_projectors_t->nproj);  //read the number of wavefunctions, projector 
+
+  //read the wavefuntions: @todo
+  
+}
+
+int init_tag(FILE * fp, char * string, int go_back){
+  char line[MAX_LINE + 1];
+  char * compare_string = NULL;
+  if (go_back) rewind(fp);
+  
+  strcat(compare_string,"<");
+  strncat(compare_string,string,strlen(string));
+  strcat(compare_string,">");
+  
+  while(fgets(line, sizeof line, fp) != NULL){
+    if( strcamp(line,compare_string) ) return;
+  }
+}
+