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AFQMC converter update #71

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AFQMC converter update #71

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5f77932
update AFQMC Hamiltonian and Wavefunction for tiled systems
camelto2 Mar 18, 2022
fe24db1
Merge remote-tracking branch 'upstream/master' into afqmc_updates
camelto2 Mar 18, 2022
b2377b8
Merge remote-tracking branch 'upstream/master' into afqmc_updates
camelto2 Mar 24, 2022
e13664b
restore gamma2complex writing of wavefunction
camelto2 Mar 24, 2022
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6 changes: 4 additions & 2 deletions Headers/Exxbase.h
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Original file line number Diff line number Diff line change
Expand Up @@ -150,8 +150,8 @@ template <typename T> class Exxbase {
int Vexx_int_oneQ(int iq, int_2d_array QKtoK2, std::complex<double> *Cholvec,
std::complex<double> *phase_Gr, std::complex<double> *Xaoik, std::complex<double> *Xaolj,
double *residual, int ij_tot, int Ncho_max, int pbasis, MPI_Comm comm);
void write_basics(hid_t h_grp, int_2d_array QKtoK2, std::vector<int> kminus);
void write_waves_afqmc(hid_t h_grp);
void write_basics(hid_t h_grp, int_2d_array QKtoK2, std::vector<int> kminus, int nel_up, int nel_down);
void write_waves_afqmc(hid_t h_grp, const int nup, const int ndown, std::vector<std::vector<double>>& kpt_occ_up, std::vector<std::vector<double>>& kpt_occ_down);
void WriteForAFQMC_gamma2complex(std::string &hdf_file, int ns_occ, int Nchol, int Nup, int Ndown,
std::vector<double> eigs, std::vector<double> &CholVec, std::vector<double> &Hcore, std::vector<double> &Hcore_kin);

Expand Down Expand Up @@ -189,6 +189,8 @@ template <typename T> class Exxbase {
void ReadWfsFromSingleFile(void);
void kpoints_setup();
void Remap(T *inbuf, T *rbuf);
double ReadEigOcc(std::string& wfname);
void GetKptOccs(std::vector<std::vector<double>>& kpt_occs, double& nel_spin, const int spinidx);

// Plane wave object for local grids
Pw *pwave;
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