MPQC
3.0.0-alpha
psifile11.h
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#ifndef _chemistry_qc_psi_file11_h
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#define _chemistry_qc_psi_file11_h
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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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std::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
std::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::PsiFile11
PsiFile11 is a Psi gradient file.
Definition:
psifile11.h:17
sc::RefCount
The base class for all reference counted objects.
Definition:
ref.h:192
sc
Contains all MPQC code up to version 3.
Definition:
mpqcin.h:14
Generated at Sun Jan 26 2020 23:23:59 for
MPQC
3.0.0-alpha using the documentation package
Doxygen
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