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Merged
mohanchen merged 4 commits into from
Apr 26, 2021
Merged

update ORB module #5

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33d7bfc
Merge pull request #1 from deepmodeling/master
mohanchen Apr 26, 2021
8895234
update file pointers in ORB
mohanchen Apr 26, 2021
74d4c5a
add correct warning when the orbital files cannot be found
mohanchen Apr 26, 2021
033fad6
ready for reconstruction of nchi array for ORB module
mohanchen Apr 26, 2021
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1 change: 1 addition & 0 deletions ABACUS.develop/source/run_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -45,6 +45,7 @@ void Run_lcao::lcao_line(void)

// * reading the localized orbitals/projectors
// * construct the interpolation tables.

hm.orb_con.set_orb_tables(
UOT,
ORB,
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8 changes: 4 additions & 4 deletions ABACUS.develop/source/src_global/global_function.cpp
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Expand Up @@ -189,26 +189,26 @@ void WARNING_QUIT(const string &file,const string &description)
{
cout << " " << endl;
cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl;
cout << " !!!!!!!!!!!!!!!!! SOMETHING TO WARN YOU !!!!!!!!!!!!!!!!!" << endl;
cout << " NOTICE " << endl;
cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl;
cout << " " << endl;
cout << " " << description << endl;
cout << " CHECK IN FILE : " << global_out_dir << "warning.log" << endl;
cout << " " << endl;
cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl;
cout << " !!!!!!!!!!!!!!!!! SOMETHING TO WARN YOU !!!!!!!!!!!!!!!!!" << endl;
cout << " NOTICE " << endl;
cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl;


ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl;
ofs_running << " !!!!!!!!!!!!!!!!! SOMETHING TO WARN YOU !!!!!!!!!!!!!!!!!" << endl;
ofs_running << " NOTICE " << endl;
ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl;
ofs_running << endl;
ofs_running << " " << description << endl;
ofs_running << " CHECK IN FILE : " << global_out_dir << "warning.log" << endl;
ofs_running << endl;
ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl;
ofs_running << " !!!!!!!!!!!!!!!!! SOMETHING TO WARN YOU !!!!!!!!!!!!!!!!!" << endl;
ofs_running << " NOTICE " << endl;
ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl;
}

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246 changes: 106 additions & 140 deletions ABACUS.develop/source/src_io/read_atoms.cpp
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Expand Up @@ -185,7 +185,7 @@ bool UnitCell_pseudo::read_atom_positions(ifstream &ifpos)
ofs_warning << " Cartesian_angstrom_center_xz" << endl;
ofs_warning << " Cartesian_angstrom_center_yz" << endl;
ofs_warning << " Cartesian_angstrom_center_xyz" << endl;
return 0;
return 0; // means something wrong
}

Vector3<double> v;
Expand All @@ -211,7 +211,9 @@ bool UnitCell_pseudo::read_atom_positions(ifstream &ifpos)
for(int it2=0; it2<ntype; it2++)
{
if( this->atoms[it].label == this->atom_label[it] )
found = true;
{
found = true;
}
}
if(!found)
{
Expand Down Expand Up @@ -262,146 +264,110 @@ bool UnitCell_pseudo::read_atom_positions(ifstream &ifpos)
// int atoms[it].nwl
// int* atoms[it].l_nchi;
//===========================================
/*READ_VALUE(ifpos, this->atoms[it].nwl);
assert(this->atoms[it].nwl<10);
OUT(ofs_running,"L max for local orbitals",atoms[it].nwl);

delete[] this->atoms[it].l_nchi;
this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1];
this->atoms[it].nw = 0;
for(int L=0; L<atoms[it].nwl+1; L++)
if (BASIS_TYPE == "lcao" || BASIS_TYPE == "lcao_in_pw")
{
ifstream ifs(ORB.orbital_file[it].c_str(), ios::in); // pengfei 2014-10-13

// mohan add return 2021-04-26
if (!ifs)
{
cout << " Element index " << it+1 << endl;
cout << " orbital file: " << ORB.orbital_file[it] << endl;
WARNING("read_atom_positions","ABACUS Cannot find the ORBITAL file (basis sets)");
return 0; // means something wrong
}

char word[80];
delete[] this->atoms[it].l_nchi;
this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1];
this->atoms[it].nw = 0;
int L =0;

while (ifs.good())
{
ifs >> word;
if (strcmp("Lmax", word) == 0)
{
READ_VALUE(ifs, this->atoms[it].nwl);
}
assert(this->atoms[it].nwl<10);

if (strcmp("Cutoff(a.u.)", word) == 0) // pengfei Li 16-2-29
{
READ_VALUE(ifs, this->atoms[it].Rcut);
}

if (strcmp("Sorbital-->", word) == 0)
{
READ_VALUE(ifs, this->atoms[it].l_nchi[L]);
this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L];
stringstream ss;
ss << "L=" << L << ", number of zeta";
OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]);
L++;
}
if (strcmp("Porbital-->", word) == 0)
{
READ_VALUE(ifs, this->atoms[it].l_nchi[L]);
this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L];
stringstream ss;
ss << "L=" << L << ", number of zeta";
OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]);
L++;
}
if (strcmp("Dorbital-->", word) == 0)
{
READ_VALUE(ifs, this->atoms[it].l_nchi[L]);
this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L];
stringstream ss;
ss << "L=" << L << ", number of zeta";
OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]);
L++;
}
if (strcmp("Forbital-->", word) == 0)
{
READ_VALUE(ifs, this->atoms[it].l_nchi[L]);
this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L];
stringstream ss;
ss << "L=" << L << ", number of zeta";
OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]);
L++;
}
if (strcmp("Gorbital-->", word) == 0)
{
READ_VALUE(ifs, this->atoms[it].l_nchi[L]);
this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L];
stringstream ss;
ss << "L=" << L << ", number of zeta";
OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]);
L++;
}
}
ifs.close();
}
else
{
READ_VALUE(ifpos, this->atoms[it].l_nchi[L]);
delete[] this->atoms[it].l_nchi;
this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1];
this->atoms[it].nw = 0;

// calculate the number of local basis(3D)
this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L];

stringstream ss;
ss << "L=" << L << ", number of zeta";
OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]);
}*/
if (BASIS_TYPE == "lcao" || BASIS_TYPE == "lcao_in_pw")
{
ifstream ifs(ORB.orbital_file[it].c_str(), ios::in); // pengfei 2014-10-13
if (!ifs)
{
cout << " Can't find the ORBITAL file." << endl;
}

char word[80];
delete[] this->atoms[it].l_nchi;
this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1];
this->atoms[it].nw = 0;
int L =0;

while (ifs.good())
{
ifs >> word;
if (strcmp("Lmax", word) == 0)
{
READ_VALUE(ifs, this->atoms[it].nwl);
}
assert(this->atoms[it].nwl<10);

if (strcmp("Cutoff(a.u.)", word) == 0) // pengfei Li 16-2-29
{
READ_VALUE(ifs, this->atoms[it].Rcut);
}

//cout << "atoms[it].nwl = "<<atoms[it].nwl <<endl;
if (strcmp("Sorbital-->", word) == 0)
{
READ_VALUE(ifs, this->atoms[it].l_nchi[L]);
this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L];
stringstream ss;
ss << "L=" << L << ", number of zeta";
OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]);
L++;
}
if (strcmp("Porbital-->", word) == 0)
{
READ_VALUE(ifs, this->atoms[it].l_nchi[L]);
this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L];
stringstream ss;
ss << "L=" << L << ", number of zeta";
OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]);
L++;
}
if (strcmp("Dorbital-->", word) == 0)
{
READ_VALUE(ifs, this->atoms[it].l_nchi[L]);
this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L];
stringstream ss;
ss << "L=" << L << ", number of zeta";
OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]);
L++;
}
if (strcmp("Forbital-->", word) == 0)
{
READ_VALUE(ifs, this->atoms[it].l_nchi[L]);
this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L];
stringstream ss;
ss << "L=" << L << ", number of zeta";
OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]);
L++;
}
if (strcmp("Gorbital-->", word) == 0)
{
READ_VALUE(ifs, this->atoms[it].l_nchi[L]);
this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L];
stringstream ss;
ss << "L=" << L << ", number of zeta";
OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]);
L++;
}
//cout <<" atoms[it].nw = "<<atoms[it].nw<<endl;


}
ifs.close();
}
else
{
delete[] this->atoms[it].l_nchi;
this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1];
this->atoms[it].nw = 0;

this->atoms[it].nwl = 2;
//cout << INPUT.lmaxmax << endl;
if ( INPUT.lmaxmax != 2 )
{
this->atoms[it].nwl = INPUT.lmaxmax;
}
for(int L=0; L<atoms[it].nwl+1; L++)
{
this->atoms[it].l_nchi[L] = 1;
// calculate the number of local basis(3D)
this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L];

stringstream ss;
ss << "L=" << L << ", number of zeta";
OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]);
}

/* this->atoms[it].l_nchi[0] = 1;
this->atoms[it].nw += (2*0 + 1) * this->atoms[it].l_nchi[0];
// stringstream s0;
// s0 << "L=" << 0 << ", number of zeta";
// OUT(ofs_running,s0.str(),atoms[it].l_nchi[0]);

this->atoms[it].l_nchi[1] = 1;
this->atoms[it].nw += (2*1 + 1) * this->atoms[it].l_nchi[1];
// stringstream s1;
// s1 << "L=" << 1 << ", number of zeta";
// OUT(ofs_running,s1.str(),atoms[it].l_nchi[1]);

this->atoms[it].l_nchi[2] = 1;
this->atoms[it].nw += (2*2 + 1) * this->atoms[it].l_nchi[2];*/
// stringstream s2;
// s2 << "L=" << 2 << ", number of zeta";
// OUT(ofs_running,s2.str(),atoms[it].l_nchi[2]);*/

}
this->atoms[it].nwl = 2;
//cout << INPUT.lmaxmax << endl;
if ( INPUT.lmaxmax != 2 )
{
this->atoms[it].nwl = INPUT.lmaxmax;
}
for(int L=0; L<atoms[it].nwl+1; L++)
{
this->atoms[it].l_nchi[L] = 1;
// calculate the number of local basis(3D)
this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L];

stringstream ss;
ss << "L=" << L << ", number of zeta";
OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]);
}
} // end basis type

//OUT(ofs_running,"Total number of local orbitals",atoms[it].nw);

Expand Down
7 changes: 0 additions & 7 deletions ABACUS.develop/source/src_lcao/ORB_atomic.h
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Original file line number Diff line number Diff line change
@@ -1,8 +1,3 @@
//=========================================================
//AUTHOR : liaochen
//DATE : 2008-11-12
//Last Update : 2009-4-23
//=========================================================
#ifndef NUMERICAL_ORBITAL_H
#define NUMERICAL_ORBITAL_H

Expand All @@ -11,8 +6,6 @@ using namespace std;

#include "../src_global/intarray.h"
#include "../src_global/vector3.h"

//#include "../src_pw/tools.h"
#include "ORB_atomic_lm.h"

//=========================================================
Expand Down
7 changes: 6 additions & 1 deletion ABACUS.develop/source/src_lcao/ORB_control.cpp
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Expand Up @@ -50,7 +50,12 @@ void ORB_control::set_orb_tables(
orb.dR = lcao_dr_in;
orb.Rmax = lcao_rmax_in;

orb.Read_Orbitals(ntype, lmax, out_descriptor, out_r_matrix, my_rank);
orb.Read_Orbitals(
ntype,
lmax,
out_descriptor,
out_r_matrix,
my_rank);

if(CALCULATION=="test")
{
Expand Down
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