Psi4
fcidump_helper.h
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3  *
4  * Psi4: an open-source quantum chemistry software package
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28 
29 #pragma once
30 
31 #include <functional>
32 #include <map>
33 #include <memory>
34 #include <string>
35 
37 
38 namespace psi {
39 class Wavefunction;
40 class Matrix;
41 struct dpdbuf4;
42 namespace fcidump {
53 void fcidump_tei_helper(int nirrep, bool restricted, std::map<std::string, int> DPD_info, double ints_tolerance,
54  std::string fname = "INTDUMP");
55 
56 namespace detail {
57 using OrbitalIndexing = std::function<int(const int)>;
58 
59 void write_tei_to_disk(std::shared_ptr<PsiOutStream> intdump, int nirrep, dpdbuf4& K, double ints_tolerance,
60  OrbitalIndexing indx1, OrbitalIndexing indx2);
61 } // End namespace detail
62 } // End namespace fcidump
63 } // End namespace psi
void fcidump_tei_helper(int nirrep, bool restricted, std::map< std::string, int > DPD_info, double ints_tolerance, std::string fname)
Definition: fcidump_helper.cc:51
Definition: libdpd/dpd.h:105
void write_tei_to_disk(std::shared_ptr< PsiOutStream > intdump, int nirrep, dpdbuf4 &K, double ints_tolerance, OrbitalIndexing indx1, OrbitalIndexing indx2)
Definition: fcidump_helper.cc:105
std::function< int(const int)> OrbitalIndexing
Definition: fcidump_helper.h:57