PSP8 format support.

LLNL · Jun 28, 2018 · b56296e · b56296e
1 parent 94db5a5
commit b56296e
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Showing 5 changed files with 405 additions and 5 deletions.
diff --git a/src/pseudo/base.hpp b/src/pseudo/base.hpp
@@ -56,7 +56,8 @@ namespace pseudopotential {
     PSF                        = 779,
     CPI                        = 780,
     FHI                        = 781,
-    HGH                        = 782
+    HGH                        = 782,
+    PSP8                       = 783
   };
 
   // these values match libxc convention
@@ -74,7 +75,9 @@ namespace pseudopotential {
     UNKNOWN                    =  -2,
     ANY                        =  -1,
     NONE                       =   0,
+    LDA_PZ                     =   9,
     LDA_PW                     =  12,
+    LDA_XC_TETER93             =  20,
     PBE                        = 130,
     PBE_SOL                    = 133,
     LYP                        = 131

diff --git a/src/pseudo/detect_format.hpp b/src/pseudo/detect_format.hpp
@@ -64,10 +64,12 @@ namespace pseudopotential {
     std::string extension = filename.substr(filename.find_last_of(".") + 1);
     std::transform(extension.begin(), extension.end(), extension.begin(), ::tolower);
 
-    if(extension == "psf") return pseudopotential::format::PSF;
-    if(extension == "cpi") return pseudopotential::format::CPI;
-    if(extension == "fhi") return pseudopotential::format::FHI;
-    if(extension == "hgh") return pseudopotential::format::HGH;
+    if(extension == "psp8") return pseudopotential::format::PSP8;
+    if(extension == "drh")  return pseudopotential::format::PSP8;
+    if(extension == "psf")  return pseudopotential::format::PSF;
+    if(extension == "cpi")  return pseudopotential::format::CPI;
+    if(extension == "fhi")  return pseudopotential::format::FHI;
+    if(extension == "hgh")  return pseudopotential::format::HGH;
 
     return pseudopotential::format::UNKNOWN;
   }