NAME

       sc::PsiFile11 - PsiFile11 is a Psi gradient file.

SYNOPSIS

       #include <psifile11.h>

       Inherits sc::RefCount.

   Public Member Functions
       PsiFile11 (const string &name)
       void open ()
       void close ()
       void remove ()
       int get_natom (int entry)
       double get_energy (int entry)
       double get_coord (int entry, int atom, int xyz)
       double get_grad (int entry, int atom, int xyz)

       Public Member Functions inherited from sc::RefCount
       int lock_ptr () const
           Lock this object.
       int unlock_ptr () const
           Unlock this object.
       void use_locks (bool inVal)
           start and stop using locks on this object
       refcount_t nreference () const
           Return the reference count.
       refcount_t reference ()
           Increment the reference count and return the new count.
       refcount_t dereference ()
           Decrement the reference count and return the new count.
       int managed () const
       void unmanage ()
           Turn off the reference counting mechanism for this object.
       int managed () const
           Return 1 if the object is managed. Otherwise return 0.

       Public Member Functions inherited from sc::Identity
       Identifier identifier ()
           Return the Identifier for this argument.

   Additional Inherited Members
       Protected Member Functions inherited from sc::RefCount
       RefCount (const RefCount &)
       RefCount & operator= (const RefCount &)

Detailed Description

       PsiFile11 is a Psi gradient file.

Author

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