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Update outputs of LCAO and DeePKS #7275

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Merged
mohanchen merged 1 commit into from
Apr 22, 2026
Merged

Update outputs of LCAO and DeePKS #7275

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14 changes: 5 additions & 9 deletions source/source_io/module_output/print_info.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -85,7 +85,7 @@ void print_parameters(

const bool orbinfo = (inp.basis_type=="lcao" || inp.basis_type=="lcao_in_pw"
|| (inp.basis_type=="pw" && inp.init_wfc.substr(0, 3) == "nao"));
if (orbinfo) { std::cout << std::setw(12) << "NBASE"; }


std::cout << std::endl;
std::cout << " " << std::setw(8) << inp.nspin;
Expand All @@ -103,13 +103,8 @@ void print_parameters(
<< std::setw(14) << PARAM.globalv.nthread_per_proc
<< std::setw(14) << PARAM.globalv.nthread_per_proc*GlobalV::NPROC;

if (orbinfo) { std::cout << std::setw(12) << PARAM.globalv.nlocal; }

std::cout << std::endl;




std::cout << " ----------------------------------------------------------------" << std::endl;
if(inp.basis_type == "lcao")
{
Expand All @@ -125,11 +120,13 @@ void print_parameters(
}
std::cout << " ----------------------------------------------------------------" << std::endl;



//----------------------------------
// second part
//----------------------------------
if (orbinfo)
{
std::cout << " TOTAL NBASE" << " " << PARAM.globalv.nlocal << std::endl;
}

std::cout << " " << std::setw(8) << "ELEMENT";

Expand All @@ -140,7 +137,6 @@ void print_parameters(
}
std::cout << std::setw(12) << "NATOM";

std::cout << std::setw(12) << "XC";
std::cout << std::endl;


Expand Down
31 changes: 13 additions & 18 deletions source/source_lcao/module_deepks/LCAO_deepks.cpp
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Original file line number Diff line number Diff line change
@@ -1,14 +1,4 @@
// wenfei 2022-1-5
// This file contains constructor and destructor of the class LCAO_deepks,
#include "source_io/module_parameter/parameter.h"
// as well as subroutines for initializing and releasing relevant data structures

// Other than the constructor and the destructor, it contains 3 types of subroutines:
// 1. subroutines that are related to calculating descriptors:
// - init : allocates some arrays
// - init_index : records the index (inl)
// 2. subroutines that are related to V_delta:
// - allocate_V_delta : allocates V_delta; if calculating force, it also allocates F_delta

#ifdef __MLALGO

Expand Down Expand Up @@ -57,7 +47,12 @@ void LCAO_Deepks<T>::init(const LCAO_Orbitals& orb,
ModuleBase::TITLE("LCAO_Deepks", "init");
ModuleBase::timer::start("LCAO_Deepks", "init");

ofs << " Initialize the descriptor index for DeePKS (lcao line)" << std::endl;
ofs << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
ofs << " | |" << std::endl;
ofs << " | #Initialize DeePKS (LCAO)# |" << std::endl;
ofs << " | Setup machine-Learning-Based DeePKS method based on NAO basis set |" << std::endl;
ofs << " | |" << std::endl;
ofs << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl;

const int lm = orb.get_lmax_d();
const int nm = orb.get_nchimax_d();
Expand All @@ -82,8 +77,8 @@ void LCAO_Deepks<T>::init(const LCAO_Orbitals& orb,
this->deepks_param.nchi_d_l[l] = orb.Alpha[0].getNchi(l);
}

ofs << " lmax of descriptor = " << deepks_param.lmaxd << std::endl;
ofs << " nmax of descriptor = " << deepks_param.nmaxd << std::endl;
ofs << " Lmax of descriptor " << deepks_param.lmaxd << std::endl;
ofs << " Nmax of descriptor " << deepks_param.nmaxd << std::endl;

int pdm_size = 0;
this->deepks_param.inlmax = tot_inl;
Expand All @@ -104,7 +99,7 @@ void LCAO_Deepks<T>::init(const LCAO_Orbitals& orb,

if (!PARAM.inp.deepks_equiv)
{
ofs << " total basis (all atoms) for descriptor = " << std::endl;
// ofs << " total basis (all atoms) for descriptor = " << std::endl;

// init pdm
for (int inl = 0; inl < this->deepks_param.inlmax; inl++)
Expand All @@ -122,7 +117,7 @@ void LCAO_Deepks<T>::init(const LCAO_Orbitals& orb,
}
pdm_size = pdm_size * pdm_size;
this->deepks_param.des_per_atom = pdm_size;
ofs << " Equivariant version, size of pdm matrices : " << pdm_size << std::endl;
ofs << " Equivariant version, pdm matrices size " << pdm_size << std::endl;
for (int iat = 0; iat < nat; iat++)
{
this->pdm[iat] = torch::zeros({pdm_size}, torch::kFloat64);
Expand Down Expand Up @@ -153,7 +148,7 @@ void LCAO_Deepks<T>::init_index(const int ntype,
{
this->deepks_param.inl_index[it].create(na[it], this->deepks_param.lmaxd + 1, this->deepks_param.nmaxd);

ofs << " Type " << it + 1 << " number_of_atoms " << na[it] << std::endl;
//ofs << " Type " << it + 1 << " number_of_atoms " << na[it] << std::endl;

for (int ia = 0; ia < na[it]; ia++)
{
Expand All @@ -170,8 +165,8 @@ void LCAO_Deepks<T>::init_index(const int ntype,
} // end ia
} // end it
assert(Total_nchi == inl);
ofs << " descriptors_per_atom " << this->deepks_param.des_per_atom << std::endl;
ofs << " total_descriptors " << this->deepks_param.n_descriptor << std::endl;
ofs << " Descriptors per atom " << this->deepks_param.des_per_atom << std::endl;
ofs << " Total Descriptors " << this->deepks_param.n_descriptor << std::endl;
return;
}

Expand Down
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