diff --git a/Nwpw/nwpwlib/D3dB/Pneb.cpp b/Nwpw/nwpwlib/D3dB/Pneb.cpp index d3561ee7..e67515a7 100644 --- a/Nwpw/nwpwlib/D3dB/Pneb.cpp +++ b/Nwpw/nwpwlib/D3dB/Pneb.cpp @@ -977,12 +977,12 @@ void Pneb::ggm_sym_Multiply(double *psi1, double *psi2, double *hml) } d3db::parall->Vector_SumAll(1,ne[0]*ne[0]+ne[1]*ne[1],hml); } - if (d3db::parall->is_master()) - std::cout << "hml= [" << Efmt(15,10) - << hml[0] << " " << hml[4] << " " << hml[8] << " " << hml[12] << std::endl - << " " << hml[1] << " " << hml[5] << " " << hml[9] << " " << hml[13] << std::endl - << " " << hml[2] << " " << hml[6] << " " << hml[10] << " " << hml[14] << std::endl - << " " << hml[3] << " " << hml[7] << " " << hml[11] << " " << hml[15] << "]"<< std::endl << std::endl; + //if (d3db::parall->is_master()) + // std::cout << "hml= [" << Efmt(15,10) + // << hml[0] << " " << hml[4] << " " << hml[8] << " " << hml[12] << std::endl + // << " " << hml[1] << " " << hml[5] << " " << hml[9] << " " << hml[13] << std::endl + // << " " << hml[2] << " " << hml[6] << " " << hml[10] << " " << hml[14] << std::endl + // << " " << hml[3] << " " << hml[7] << " " << hml[11] << " " << hml[15] << "]"<< std::endl << std::endl; } @@ -2784,7 +2784,6 @@ void Pneb::g_project_out_filled_above(double *psi, const int ms, const int k, do int indx = 2*PGrid::npack(1)*ka + ishift; double w = -PGrid::cc_pack_dot(1,psi+indx,Horb); PGrid::cc_pack_daxpy(1,w,psi+indx,Horb); - std::cout << "project_above k=" << k << " ka=" << ka << " w=" << w << std::endl; } } diff --git a/Nwpw/pspw/lib/molecule/Molecule.cpp b/Nwpw/pspw/lib/molecule/Molecule.cpp index 56452761..916ed8fd 100644 --- a/Nwpw/pspw/lib/molecule/Molecule.cpp +++ b/Nwpw/pspw/lib/molecule/Molecule.cpp @@ -315,12 +315,10 @@ double Molecule::psi_KS_update_orb(const int ms, const int k, const int maxit_or e0 = mygrid->cc_pack_dot(1,orb,g); e0 = -e0; - std::cout << " -- sub it =" << it << " e0=" << e0 << std::endl; double percent_error = 0.0; if(error0>1.0e-11) percent_error = std::abs(e0-eold)/error0; - std::cout << " -- percent_error=" << percent_error << std::endl; precondition = (std::abs(e0-eold)>(sp*maxerror)); @@ -329,7 +327,6 @@ double Molecule::psi_KS_update_orb(const int ms, const int k, const int maxit_or mygrid->cc_pack_copy(1,g,r1); mygrid->cc_pack_daxpy(1,(e0),orb,r1); - std::cout << " -- precondition=" << precondition << std::endl; //preconditioning if (precondition) { @@ -339,7 +336,6 @@ double Molecule::psi_KS_update_orb(const int ms, const int k, const int maxit_or //determine conjuagate direction *** double lmbda_r1 = mygrid->cc_pack_dot(1,r1,r1); - std::cout << " -- lmbda_r1=" << lmbda_r1 << " lmbda_r0=" << lmbda_r0 << " lmbda_r1/lmbda_r0=" << lmbda_r1/lmbda_r0 << std::endl; mygrid->cc_pack_copy(1,r1,t); @@ -423,9 +419,6 @@ double Molecule::psi_KS_update(const int maxit_orb, const double maxerror, int ishift = ms*neq[0]*2*mygrid->PGrid::npack(1); for (auto i=neq[ms]-1; i>=0; --i) { - double total_energy0 = this->energy(); - std::cout << "i0=" << i << " TOTAL ENERGY=" << total_energy0 << std::endl; - int indx = 2*mygrid->PGrid::npack(1)*i + ishift; double *orb = psi + indx; @@ -433,25 +426,14 @@ double Molecule::psi_KS_update(const int maxit_orb, const double maxerror, //mygrid->g_project_out_filled_below(psi1, ms, i, orb); mygrid->g_project_out_filled_above(psi1, ms, i, orb); - double total_energy1 = this->energy(); - std::cout << "i1=" << i << " TOTAL ENERGY=" << total_energy1 << std::endl; - // normalize double norm = mygrid->cc_pack_dot(1,orb,orb); norm = 1.0/std::sqrt(norm); mygrid->c_pack_SMul(1,norm,orb); - double total_energy2 = this->energy(); - std::cout << "i2=" << i << " TOTAL ENERGY=" << total_energy2 << std::endl; - double e0 = psi_KS_update_orb(ms, i, maxit_orb, maxerror, perror, vall, orb, error_out, coutput); esum += e0; - - std::cout << "i=" << i << " e0="<< e0<< std::endl; - - double total_energy3 = this->energy(); - std::cout << "i3=" << i << " TOTAL ENERGY=" << total_energy3 << std::endl; } } diff --git a/Nwpw/pspw/lib/molecule/Molecule.hpp b/Nwpw/pspw/lib/molecule/Molecule.hpp index 7d054f74..d1098059 100644 --- a/Nwpw/pspw/lib/molecule/Molecule.hpp +++ b/Nwpw/pspw/lib/molecule/Molecule.hpp @@ -174,7 +174,6 @@ class Molecule { { myelectron->run(psi1, rho1, dng1, rho1_all); myelectron->gen_energies_en(psi1, rho1, dng1, rho1_all, E, en); - std::cout << "A E[0] =" << E[0] << std::endl; /* ion-ion energy */ if (myelectron->is_periodic()) @@ -183,7 +182,6 @@ class Molecule { E[4] = myion->ion_ion_energy(); E[0] += E[4]; - std::cout << "B E[0] =" << E[0] << std::endl; /* get contraints energies */ if (myion->has_ion_bond_constraints()) {