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QianruipkuQianruipku
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create ESolver_SDFT_PW
1 parent fe71dda commit d60b855

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6 files changed

+136
-11
lines changed

6 files changed

+136
-11
lines changed

‎source/Makefile.Objects‎

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@@ -240,6 +240,7 @@ OBJS_ESOLVER=esolver.o\
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esolver_ks.o\
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esolver_fp.o\
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esolver_ks_pw.o\
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esolver_sdft_pw.o\
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esolver_ks_lcao.o\
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esolver_lj.o\
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esolver_dp.o\

‎source/module_esolver/CMakeLists.txt‎

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@@ -5,6 +5,7 @@ add_library(
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esolver_ks.cpp
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esolver_fp.cpp
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esolver_ks_pw.cpp
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esolver_sdft_pw.cpp
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esolver_ks_lcao.cpp
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esolver_lj.cpp
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esolver_dp.cpp

‎source/module_esolver/esolver.cpp‎

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@@ -1,5 +1,6 @@
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#include "esolver.h"
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#include "esolver_ks_pw.h"
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#include "esolver_sdft_pw.h"
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#include "esolver_ks_lcao.h"
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#include "esolver_of.h"
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#include "esolver_lj.h"
@@ -24,10 +25,10 @@ void init_esolver(ESolver *&p_esolver, const string use_esol)
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{
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p_esolver = new ESolver_KS_LCAO();
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}
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// else if(use_esol == "sdft_pw")
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// {
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// p_esolver = new ESolver_KS_PW(true);
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// }
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else if(use_esol == "sdft_pw")
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{
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p_esolver = new ESolver_SDFT_PW();
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}
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// else if(use_esol == "ofdft")
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// {
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// p_esolver = new OFDFT();

‎source/module_esolver/esolver_sdft_pw.cpp‎

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#include "./esolver_sdft_pw.h"
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namespace ModuleESolver
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{
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ESolver_SDFT_PW::ESolver_SDFT_PW()
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{
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classname = "ESolver_SDFT_PW";
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basisname = "PW";
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}
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void ESolver_SDFT_PW::Init(Input &inp, UnitCell_pseudo &cell)
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{
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// ESolver_KS_PW::Init(inp, cell);
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// STO_WF.alloc();
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// stoiter.alloc( wf.npwx );
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}
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void ESolver_SDFT_PW::beforescf()
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{
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ESolver_KS_PW::beforescf();
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// STO_WF.init();
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// stoiter.init( wf.npwx );
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// if(NITER==0)
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// {
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// int iter = 1;
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// ETHR = 0.1*DRHO2/ std::max(1.0, ucell.nelec);
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// double *h_diag = new double[wf.npwx * NPOL];
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// for (int ik = 0;ik < kv.nks;ik++)
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// {
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// if(NBANDS > 0 && MY_STOGROUP == 0)
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// {
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// this->c_bands_k(ik,h_diag,istep+1);
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// }
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// else
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// {
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// hm.hpw.init_k(ik);
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// }
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// if(NBANDS > 0)
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// {
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// MPI_Bcast(wf.evc[ik].c, wf.npwx*NBANDS*2, MPI_DOUBLE , 0, PARAPW_WORLD);
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// MPI_Bcast(wf.ekb[ik], NBANDS, MPI_DOUBLE, 0, PARAPW_WORLD);
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// }
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// stoiter.stoche.ndmin = wf.npw;
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// stoiter.orthog(ik);
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// stoiter.checkemm(ik,iter);
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// }
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// for (int ik = 0;ik < kv.nks;ik++)
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// {
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// //init k
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// if(kv.nks > 1) hm.hpw.init_k(ik);
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// stoiter.stoche.ndmin = wf.npw;
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// stoiter.sumpolyval_k(ik);
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// }
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// delete [] h_diag;
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// stoiter.itermu(iter);
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// stoiter.stoche.calcoef(Stochastic_Iter::nroot_fd);
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// for(int ik = 0; ik < kv.nks; ++ik)
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// {
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// //init k
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// if(kv.nks > 1) hm.hpw.init_k(ik);
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// stoiter.stoche.ndmin = wf.npw;
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// complex<double> * out, *pchi;
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// out = STO_WF.shchi[ik].c;
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// if(NBANDS > 0)
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// pchi = STO_WF.chiortho[ik].c;
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// else
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// pchi = STO_WF.chi0[ik].c;
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// stoiter.stoche.calfinalvec(stoiter.stohchi.hchi_reciprocal, pchi, out, stoiter.nchip[ik]);
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// }
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// }
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}
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void ESolver_SDFT_PW::eachiterfinish(int iter, bool conv_elec)
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{
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}
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void ESolver_SDFT_PW::afterscf(bool conv_elec)
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{
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}
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void ESolver_SDFT_PW::hamilt2density(int istep, int iter, double ethr)
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{
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}
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void ESolver_SDFT_PW::cal_Energy(energy &en)
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{
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}
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void ESolver_SDFT_PW::cal_Force(ModuleBase::matrix &force)
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{
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}
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void ESolver_SDFT_PW::cal_Stress(ModuleBase::matrix &stress)
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{
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}
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}

‎source/module_esolver/esolver_sdft_pw.h‎

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#include "./esolver_ks_pw.h"
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namespace ModuleESolver
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{
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class ESolver_SDFT_PW: public ESolver_KS_PW
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{
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public:
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ESolver_SDFT_PW();
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void Init(Input &inp, UnitCell_pseudo &cell) override;
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void cal_Energy(energy& en) override;
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void cal_Force(ModuleBase::matrix &force) override;
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void cal_Stress(ModuleBase::matrix &stress) override;
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protected:
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virtual void beforescf() override;
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// virtual void eachiterinit(int iter) override;
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virtual void hamilt2density(int istep, int iter, double ethr) override;
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virtual void eachiterfinish(int iter, bool conv) override;
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virtual void afterscf(bool) override;
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};
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}
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‎source/src_pw/run_md_pw.cpp‎

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@@ -250,13 +250,6 @@ void Run_MD_PW::md_force_virial(
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#endif // __MPI
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#endif // __LCAO
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}
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// mohan added 2021-01-28, perform stochastic calculations
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else if (GlobalV::CALCULATION == "md-sto")
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{
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Stochastic_Elec elec_sto;
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elec_sto.scf_stochastic(istep);
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eiter = elec_sto.iter;
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}
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ModuleBase::matrix fcs;
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// Forces ff;

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