MPQC
2.3.1
src
lib
chemistry
qc
psi
psifile11.h
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#ifdef __GNUG__
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#pragma interface
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#endif
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#ifndef _chemistry_qc_psi_file11_h
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#define _chemistry_qc_psi_file11_h
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using namespace
std;
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#include <fstream>
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#include <string>
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#include<util/ref/ref.h>
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#include<chemistry/molecule/molecule.h>
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#include<chemistry/qc/basis/basis.h>
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namespace
sc {
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class
PsiExEnv
;
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class
PsiFile11:
public
RefCount {
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string
filename_;
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std::fstream file_;
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// No default constructor
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PsiFile11() {};
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void
skip_lines(
int
n);
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void
skip_entry();
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void
rewind();
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public
:
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PsiFile11(
const
string
& name);
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~PsiFile11();
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void
open();
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void
close();
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void
remove();
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int
get_natom(
int
entry);
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double
get_energy(
int
entry);
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double
get_coord(
int
entry,
int
atom,
int
xyz);
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double
get_grad(
int
entry,
int
atom,
int
xyz);
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};
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}
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#endif
sc::PsiExEnv
PsiExEnv specifies a Psi calculation.
Definition
psiexenv.h:19
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