Changeset 41

Timestamp:

08/29/11 18:42:53 (21 months ago)

Author:

joseba

Message:

• Added the call to Abinit init.
• Defined maximun number of char per line
• Changed the call to upf files

Location:

trunk/src

Files:

• pspio.h (modified) (2 diffs)
• pspio_error.h (modified) (1 diff)
• pspio_init.c (modified) (3 diffs)

trunk/src/pspio.h

@@ -63 +63 @@
 #define RRKJ 10
 
-
 /** 
  * values for NLCC - could add possibilities for different schemes
@@ -71 +70 @@
 #define NLCC_LOUIE 2 // S. G. Louie, S. Froyen, and M. L. Cohen. Nonlinear ionic pseudopotentials in spin-density-functional calculations. Phys. Rev. B, 26:1738-1742, 1982. 
 
+#define MAX_LEN 256
 #define STRLEN_TITLE 80
-
 
 /** 

trunk/src/pspio_error.h

@@ -33 +33 @@
 #define PSPIO_VALUE_ERROR 3
 #define PSPIO_FILE_FORMAT_ERROR 4
+#define PSPIO_TYPE_ERROR 5
 
 const char * pspio_errorstr (const int pspio_errorid);

trunk/src/pspio_init.c

@@ -27 +27 @@
 #include "pspio.h"
 
-int psp_init(char * filename, int fileformat, psp_data_t * pspio){
+int psp_init(char * file_name, int file_format, psp_data_t * psp_data){
   FILE * fp;
   int ierr;
   
   // open file
-  fp = fopen(filename, "r");
+  fp = fopen(file_name, "r");
   if(fp == NULL) return PSPIO_NOFILE;
   
@@ -40 +40 @@
     break;
   case ABINIT_4:
+    read_abinit_header(fp,psp_data,file_format);
     break;
   case ABINIT_5:
+    read_abinit_header(fp,psp_data,file_format);
     break;
   case ABINIT_6:
+    read_abinit_header(fp,psp_data,file_format);
     break;
   case ABINIT_HGH:
+    read_abinit_header(fp,psp_data,file_format);
     break;
   case ABINIT_GTH:
+    read_abinit_header(fp,psp_data,file_format);
     break;
   case ATOM:
@@ -56 +61 @@
     break;
   case UPF:
-    pspio_upf_init(pspio,fp)
-      break;
+    pspio_upf_init(fp,psp_data);
+    break;
   default:
     return PSPIO_FILE_FORMAT_ERROR;