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Merged
merged 4 commits into from
Apr 3, 2022
Merged

Symmetry debug when input structure is not the best symmetric system #800

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e717dc8
fix : when input structure doesn't have most symmetry rotation matrix,
dyzheng Mar 22, 2022
625d935
Merge branch 'develop' of github.com:deepmodeling/abacus-develop into…
dyzheng Mar 22, 2022
cbc5031
Merge branch 'develop' of github.com:deepmodeling/abacus-develop into…
dyzheng Apr 2, 2022
c56d649
perf : add warning output for symmetry searching part; modified tests…
dyzheng Apr 2, 2022
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53 changes: 35 additions & 18 deletions source/module_symmetry/symmetry.cpp
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Expand Up @@ -127,7 +127,7 @@ void Symmetry::analy_sys(const UnitCell_pseudo &ucell, std::ofstream &ofs_runnin
new_lat.e11=a1.x; new_lat.e12=a1.y; new_lat.e13=a1.z;
new_lat.e21=a2.x; new_lat.e22=a2.y; new_lat.e23=a2.z;
new_lat.e31=a3.x; new_lat.e32=a3.y; new_lat.e33=a3.z;
output::printM3(ofs_running,"STANDARD LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0)",new_lat);
//output::printM3(ofs_running,"STANDARD LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0)",new_lat);

int iat=0;
for(int it=0; it<ucell.ntype; ++it)
Expand Down Expand Up @@ -156,21 +156,31 @@ void Symmetry::analy_sys(const UnitCell_pseudo &ucell, std::ofstream &ofs_runnin
}


Symm_Other::print1(ibrav, cel_const, ofs_running);

//Symm_Other::print1(ibrav, cel_const, ofs_running);
Symm_Other::print1(real_brav, cel_const, ofs_running);
this->change_lattice();
//this->pricell(); // pengfei Li 2018-05-14
//for( iat =0 ; iat < ucell.nat ; iat++)
// std::cout << " newpos_now = " << newpos[3*iat] << " " << newpos[3*iat+1] << " " << newpos[3*iat+2] << std::endl;
ModuleBase::GlobalFunc::OUT(ofs_running,"ibrav",ibrav);
this->setgroup(this->symop, this->nop, this->ibrav);
//now select all symmetry operations which reproduce the lattice
//to find those symmetry operations which reproduce the entire crystal
this->getgroup(this->nrot, this->nrotk, ofs_running);
// find the name of point group
this->pointgroup(this->nrot, this->pgnumber, this->pgname, this->gmatrix, ofs_running);
ModuleBase::GlobalFunc::OUT(ofs_running,"POINT GROUP", this->pgname);
//write();
test_brav = true; // output the real ibrav and point group
ModuleBase::GlobalFunc::OUT(ofs_running,"ibrav",real_brav);
this->setgroup(this->symop, this->nop, this->real_brav);
this->getgroup(this->nrot, this->nrotk, ofs_running);
this->pointgroup(this->nrot, this->pgnumber, this->pgname, this->gmatrix, ofs_running);
ModuleBase::GlobalFunc::OUT(ofs_running,"POINT GROUP", this->pgname);
ofs_running<<"Warning : If the optimal symmetric configuration is not the input configuration, "<<'\n';
ofs_running<<"you have to manually change configurations, ABACUS would only calculate the input structure!"<<'\n';

test_brav = false; // use the input ibrav to calculate
//ModuleBase::GlobalFunc::OUT(ofs_running,"ibrav",ibrav);
this->setgroup(this->symop, this->nop, this->ibrav);
//now select all symmetry operations which reproduce the lattice
//to find those symmetry operations which reproduce the entire crystal
this->getgroup(this->nrot, this->nrotk, ofs_running);
// find the name of point group
this->pointgroup(this->nrot, this->pgnumber, this->pgname, this->gmatrix, ofs_running);
// ModuleBase::GlobalFunc::OUT(ofs_running,"POINT GROUP", this->pgname);
//write();

delete[] dirpos;
delete[] newpos;
Expand Down Expand Up @@ -705,6 +715,7 @@ void Symmetry::lattice_type(
// GlobalV::ofs_running << " pre_brav=" << pre_brav << std::endl;
// GlobalV::ofs_running << " temp_brav=" << temp_brav << std::endl;


if ( temp_brav < pre_brav)
{
//if the symmetry of the new vectors is higher, store the new ones
Expand Down Expand Up @@ -771,7 +782,6 @@ void Symmetry::lattice_type(
}
}
ofs.close();


}

Expand Down Expand Up @@ -811,9 +821,12 @@ void Symmetry::lattice_type(
}
}*/
brav = pre_brav;
bravname = get_brav_name(brav);
//brav = temp_brav;
//bravname = get_brav_name(brav);
real_brav = temp_brav; // pengfei Li 15-3-2022
bravname = get_brav_name(real_brav);

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"BRAVAIS TYPE",brav);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"BRAVAIS TYPE",real_brav);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"BRAVAIS LATTICE NAME",bravname);
return;
}
Expand Down Expand Up @@ -1209,8 +1222,12 @@ void Symmetry::getgroup(int &nrot, int &nrotk, std::ofstream &ofs_running)
//total number of space group operations
//-----------------------------------------------------
nrotk += nrot;
ModuleBase::GlobalFunc::OUT(ofs_running,"PURE POINT GROUP OPERATIONS",nrot);
ModuleBase::GlobalFunc::OUT(ofs_running,"SPACE GROUP OPERATIONS",nrotk);

if(test_brav)
{
ModuleBase::GlobalFunc::OUT(ofs_running,"PURE POINT GROUP OPERATIONS",nrot);
ModuleBase::GlobalFunc::OUT(ofs_running,"SPACE GROUP OPERATIONS",nrotk);
}

//-----------------------------------------------------
//fill the rest of matrices and vectors with zeros
Expand Down Expand Up @@ -1775,4 +1792,4 @@ void Symmetry::print_pos(const double* pos, const int &nat)
}
return;
}
}
}
1 change: 1 addition & 0 deletions source/module_symmetry/symmetry.h
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Expand Up @@ -50,6 +50,7 @@ class Symmetry : public Symmetry_Basic
int sym_test;
int pbrav;
int ibrav;
int real_brav; // the real ibrav for the cell pengfei Li 3-15-2022
std::string ilattname; //the bravais lattice type of the supercell
std::string plattname; //the bravais lattice type of the primitive cell

Expand Down
28 changes: 18 additions & 10 deletions source/module_symmetry/symmetry_basic.cpp
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Expand Up @@ -6,6 +6,7 @@
//#include "../src_pw/global.h"
#include "../module_base/mymath.h"
//#include "symm_other.h"
bool ModuleSymmetry::test_brav = 0;

namespace ModuleSymmetry
{
Expand Down Expand Up @@ -811,7 +812,11 @@ void Symmetry_Basic::setgroup(ModuleBase::Matrix3* symop, int &nop, const int &i
this->matrigen(symgen, 3, symop, nop);
}

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"ROTATION MATRICES",nop);
if(test_brav)
{
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"ROTATION MATRICES",nop);
}

if(GlobalV::test_symmetry > 1)
{
GlobalV::ofs_running<<" THERE ARE " << nop << " ROTATION MATRICES FOR THE PURE BRAVAIS LATTICE"<<std::endl;
Expand Down Expand Up @@ -939,14 +944,17 @@ void Symmetry_Basic::pointgroup(const int &nrot, int &pgnumber, std::string &pgn
else if(trace == -2 && det == -1) ++ns3; //mohan add 2012-01-15
}

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C2",nc2);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C3",nc3);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C4",nc4);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C6",nc6);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S1",ns1);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S3",ns3);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S4",ns4);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S6",ns6);
if(test_brav)
{
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C2",nc2);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C3",nc3);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C4",nc4);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C6",nc6);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S1",ns1);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S3",ns3);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S4",ns4);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S6",ns6);
}

if(nrot == 2)
{
Expand Down Expand Up @@ -1176,4 +1184,4 @@ void Symmetry_Basic::rotate( ModuleBase::Matrix3 &gmatrix, ModuleBase::Vector3<d
rk = rk%nr3;
return;
}
}
}
4 changes: 4 additions & 0 deletions source/module_symmetry/symmetry_basic.h
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Expand Up @@ -69,6 +69,10 @@ class Symmetry_Basic
void order_y(double *pos, const int &oldpos, const int &newpos);
void order_z(double *pos, const int &oldpos, const int &newpos);
};

//for test only
extern bool test_brav;

}//end of define namespace

#endif
4 changes: 2 additions & 2 deletions tests/integrate/207_NO_KP_OD/result.ref
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@@ -1,2 +1,2 @@
totaldosref 1189.53
totaltimeref 1.0555
totaldosref 1189.51
totaltimeref 0.84239