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fasnocis.cc
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fasnocis.cc
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#include "fasnocis.h"
#include <physconst.h>
#include <libmints/view.h>
#include <libmints/mints.h>
#include <libfock/apps.h>
#include <libfock/v.h>
#include <libfock/jk.h>
#include <libdisp/dispersion.h>
#include <liboptions/liboptions.h>
#include <libciomr/libciomr.h>
#include <libqt/qt.h>
#include "boost/tuple/tuple_comparison.hpp"
#include <boost/format.hpp>
#include <boost/algorithm/string/join.hpp>
#include <libiwl/iwl.hpp>
#include <psifiles.h>
//#include <libscf_solver/integralfunctors.h>
//#include <libscf_solver/omegafunctors.h>
#define DEBUG_THIS2(EXP) \
outfile->Printf("\n Starting " #EXP " ..."); fflush(outfile); \
EXP \
outfile->Printf(" done."); fflush(outfile); \
using namespace psi;
namespace psi{ namespace scf{
FASNOCIS::FASNOCIS(Options &options, boost::shared_ptr<PSIO> psio)
: UHF(options, psio)
{
}
FASNOCIS::FASNOCIS(Options &options, boost::shared_ptr<PSIO> psio,
boost::shared_ptr<Wavefunction> ref_scf,
std::vector<std::pair<int,int>> active_mos,
std::vector<int> aocc,
std::vector<int> bocc)
: UHF(options,psio), ref_scf_(ref_scf), active_mos_(active_mos),
aocc_(aocc), bocc_(bocc)
{
}
FASNOCIS::~FASNOCIS()
{
}
}} // Namespaces