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change ucell in module_relax/test/relax_test.cpp
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@A-006
A-006 committed Dec 3, 2024
1 parent 0067764 commit 96da789
Showing 1 changed file with 128 additions and 126 deletions.
254 changes: 128 additions & 126 deletions source/module_relax/relax_new/test/relax_test.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -14,6 +14,7 @@ class Test_SETGRAD : public testing::Test
Relax rl;
std::vector<double> result;
Input_para& input = PARAM.input;
UnitCell ucell;

void SetUp()
{
Expand All @@ -34,95 +35,95 @@ class Test_SETGRAD : public testing::Test
stress_in(1,0) = 4; stress_in(1,1) = 5; stress_in(1,2)= 6;
stress_in(2,0) = 7; stress_in(2,1) = 8; stress_in(2,2)= 9;

GlobalC::ucell.ntype = 1;
GlobalC::ucell.nat = nat;
GlobalC::ucell.atoms = new Atom[1];
GlobalC::ucell.atoms[0].na = nat;
GlobalC::ucell.omega = 1.0;
GlobalC::ucell.lat0 = 1.0;
ucell.ntype = 1;
ucell.nat = nat;
ucell.atoms = new Atom[1];
ucell.atoms[0].na = nat;
ucell.omega = 1.0;
ucell.lat0 = 1.0;

GlobalC::ucell.iat2it = new int[nat];
GlobalC::ucell.iat2ia = new int[nat];
GlobalC::ucell.atoms[0].mbl.resize(nat);
GlobalC::ucell.atoms[0].taud.resize(nat);
GlobalC::ucell.lc = new int[3];
ucell.iat2it = new int[nat];
ucell.iat2ia = new int[nat];
ucell.atoms[0].mbl.resize(nat);
ucell.atoms[0].taud.resize(nat);
ucell.lc = new int[3];

GlobalC::ucell.iat2it[0] = 0;
GlobalC::ucell.iat2it[1] = 0;
GlobalC::ucell.iat2it[2] = 0;
ucell.iat2it[0] = 0;
ucell.iat2it[1] = 0;
ucell.iat2it[2] = 0;

GlobalC::ucell.iat2ia[0] = 0;
GlobalC::ucell.iat2ia[1] = 1;
GlobalC::ucell.iat2ia[2] = 2;
ucell.iat2ia[0] = 0;
ucell.iat2ia[1] = 1;
ucell.iat2ia[2] = 2;

GlobalC::ucell.atoms[0].mbl[0].x = 0;
GlobalC::ucell.atoms[0].mbl[0].y = 0;
GlobalC::ucell.atoms[0].mbl[0].z = 1;
ucell.atoms[0].mbl[0].x = 0;
ucell.atoms[0].mbl[0].y = 0;
ucell.atoms[0].mbl[0].z = 1;

GlobalC::ucell.atoms[0].mbl[1].x = 0;
GlobalC::ucell.atoms[0].mbl[1].y = 1;
GlobalC::ucell.atoms[0].mbl[1].z = 0;
ucell.atoms[0].mbl[1].x = 0;
ucell.atoms[0].mbl[1].y = 1;
ucell.atoms[0].mbl[1].z = 0;

GlobalC::ucell.atoms[0].mbl[2].x = 1;
GlobalC::ucell.atoms[0].mbl[2].y = 0;
GlobalC::ucell.atoms[0].mbl[2].z = 0;
ucell.atoms[0].mbl[2].x = 1;
ucell.atoms[0].mbl[2].y = 0;
ucell.atoms[0].mbl[2].z = 0;

GlobalC::ucell.atoms[0].taud[0] = 0.0;
GlobalC::ucell.atoms[0].taud[1] = 0.0;
GlobalC::ucell.atoms[0].taud[2] = 0.0;
ucell.atoms[0].taud[0] = 0.0;
ucell.atoms[0].taud[1] = 0.0;
ucell.atoms[0].taud[2] = 0.0;

GlobalC::ucell.lc[0] = 1;
GlobalC::ucell.lc[1] = 1;
GlobalC::ucell.lc[2] = 1;
ucell.lc[0] = 1;
ucell.lc[1] = 1;
ucell.lc[2] = 1;

rl.init_relax(nat);
rl.relax_step(force_in,stress_in,0.0);
rl.relax_step(ucell,force_in,stress_in,0.0);

for(int i=0;i<3;i++)
{
result.push_back(GlobalC::ucell.atoms[0].taud[i].x);
result.push_back(GlobalC::ucell.atoms[0].taud[i].y);
result.push_back(GlobalC::ucell.atoms[0].taud[i].z);
result.push_back(ucell.atoms[0].taud[i].x);
result.push_back(ucell.atoms[0].taud[i].y);
result.push_back(ucell.atoms[0].taud[i].z);
}
push_result();

//reset lattice vector
GlobalC::ucell.latvec.Identity();
ucell.latvec.Identity();
input.fixed_axes = "shape";
rl.init_relax(nat);
rl.relax_step(force_in,stress_in,0.0);
rl.relax_step(ucell,force_in,stress_in,0.0);
push_result();

//reset lattice vector
GlobalC::ucell.latvec.Identity();
ucell.latvec.Identity();
input.fixed_axes = "volume";
rl.init_relax(nat);
rl.relax_step(force_in,stress_in,0.0);
rl.relax_step(ucell,force_in,stress_in,0.0);
push_result();

//reset lattice vector
GlobalC::ucell.latvec.Identity();
ucell.latvec.Identity();
input.fixed_axes = "a"; //anything other than "None"
input.fixed_ibrav = true;
GlobalC::ucell.lc[0] = 0;
GlobalC::ucell.lc[1] = 0;
GlobalC::ucell.lc[2] = 0;
ucell.lc[0] = 0;
ucell.lc[1] = 0;
ucell.lc[2] = 0;
rl.init_relax(nat);
rl.relax_step(force_in,stress_in,0.0);
rl.relax_step(ucell,force_in,stress_in,0.0);
push_result();
}

void push_result()
{
result.push_back(GlobalC::ucell.latvec.e11);
result.push_back(GlobalC::ucell.latvec.e12);
result.push_back(GlobalC::ucell.latvec.e13);
result.push_back(GlobalC::ucell.latvec.e21);
result.push_back(GlobalC::ucell.latvec.e22);
result.push_back(GlobalC::ucell.latvec.e23);
result.push_back(GlobalC::ucell.latvec.e31);
result.push_back(GlobalC::ucell.latvec.e32);
result.push_back(GlobalC::ucell.latvec.e33);
result.push_back(ucell.latvec.e11);
result.push_back(ucell.latvec.e12);
result.push_back(ucell.latvec.e13);
result.push_back(ucell.latvec.e21);
result.push_back(ucell.latvec.e22);
result.push_back(ucell.latvec.e23);
result.push_back(ucell.latvec.e31);
result.push_back(ucell.latvec.e32);
result.push_back(ucell.latvec.e33);
}

};
Expand Down Expand Up @@ -150,6 +151,7 @@ class Test_RELAX : public testing::Test
protected:
Relax rl;
std::vector<double> result;
UnitCell ucell;

void SetUp()
{
Expand Down Expand Up @@ -190,92 +192,92 @@ class Test_RELAX : public testing::Test

energy_file >> energy;

rl.relax_step(force_in,stress_in,energy);

result.push_back(GlobalC::ucell.atoms[0].taud[0].x);
result.push_back(GlobalC::ucell.atoms[0].taud[0].y);
result.push_back(GlobalC::ucell.atoms[0].taud[0].z);
result.push_back(GlobalC::ucell.atoms[1].taud[0].x);
result.push_back(GlobalC::ucell.atoms[1].taud[0].y);
result.push_back(GlobalC::ucell.atoms[1].taud[0].z);
result.push_back(GlobalC::ucell.atoms[2].taud[0].x);
result.push_back(GlobalC::ucell.atoms[2].taud[0].y);
result.push_back(GlobalC::ucell.atoms[2].taud[0].z);
result.push_back(GlobalC::ucell.atoms[2].taud[1].x);
result.push_back(GlobalC::ucell.atoms[2].taud[1].y);
result.push_back(GlobalC::ucell.atoms[2].taud[1].z);
result.push_back(GlobalC::ucell.atoms[2].taud[2].x);
result.push_back(GlobalC::ucell.atoms[2].taud[2].y);
result.push_back(GlobalC::ucell.atoms[2].taud[2].z);
result.push_back(GlobalC::ucell.latvec.e11);
result.push_back(GlobalC::ucell.latvec.e12);
result.push_back(GlobalC::ucell.latvec.e13);
result.push_back(GlobalC::ucell.latvec.e21);
result.push_back(GlobalC::ucell.latvec.e22);
result.push_back(GlobalC::ucell.latvec.e23);
result.push_back(GlobalC::ucell.latvec.e31);
result.push_back(GlobalC::ucell.latvec.e32);
result.push_back(GlobalC::ucell.latvec.e33);
rl.relax_step(ucell,force_in,stress_in,energy);

result.push_back(ucell.atoms[0].taud[0].x);
result.push_back(ucell.atoms[0].taud[0].y);
result.push_back(ucell.atoms[0].taud[0].z);
result.push_back(ucell.atoms[1].taud[0].x);
result.push_back(ucell.atoms[1].taud[0].y);
result.push_back(ucell.atoms[1].taud[0].z);
result.push_back(ucell.atoms[2].taud[0].x);
result.push_back(ucell.atoms[2].taud[0].y);
result.push_back(ucell.atoms[2].taud[0].z);
result.push_back(ucell.atoms[2].taud[1].x);
result.push_back(ucell.atoms[2].taud[1].y);
result.push_back(ucell.atoms[2].taud[1].z);
result.push_back(ucell.atoms[2].taud[2].x);
result.push_back(ucell.atoms[2].taud[2].y);
result.push_back(ucell.atoms[2].taud[2].z);
result.push_back(ucell.latvec.e11);
result.push_back(ucell.latvec.e12);
result.push_back(ucell.latvec.e13);
result.push_back(ucell.latvec.e21);
result.push_back(ucell.latvec.e22);
result.push_back(ucell.latvec.e23);
result.push_back(ucell.latvec.e31);
result.push_back(ucell.latvec.e32);
result.push_back(ucell.latvec.e33);
}
}

void setup_cell()
{
int ntype = 3, nat = 5;
GlobalC::ucell.ntype = ntype;
GlobalC::ucell.nat = nat;

GlobalC::ucell.omega = 452.590903143121;
GlobalC::ucell.lat0 = 1.8897259886;
GlobalC::ucell.iat2it = new int[nat];
GlobalC::ucell.iat2ia = new int[nat];
GlobalC::ucell.iat2it[0] = 0;
GlobalC::ucell.iat2it[1] = 1;
GlobalC::ucell.iat2it[2] = 2;
GlobalC::ucell.iat2it[3] = 2;
GlobalC::ucell.iat2it[4] = 2;

GlobalC::ucell.iat2ia[0] = 0;
GlobalC::ucell.iat2ia[1] = 0;
GlobalC::ucell.iat2ia[2] = 0;
GlobalC::ucell.iat2ia[3] = 1;
GlobalC::ucell.iat2ia[4] = 2;

GlobalC::ucell.atoms = new Atom[ntype];
GlobalC::ucell.atoms[0].na = 1;
GlobalC::ucell.atoms[1].na = 1;
GlobalC::ucell.atoms[2].na = 3;
ucell.ntype = ntype;
ucell.nat = nat;

ucell.omega = 452.590903143121;
ucell.lat0 = 1.8897259886;
ucell.iat2it = new int[nat];
ucell.iat2ia = new int[nat];
ucell.iat2it[0] = 0;
ucell.iat2it[1] = 1;
ucell.iat2it[2] = 2;
ucell.iat2it[3] = 2;
ucell.iat2it[4] = 2;

ucell.iat2ia[0] = 0;
ucell.iat2ia[1] = 0;
ucell.iat2ia[2] = 0;
ucell.iat2ia[3] = 1;
ucell.iat2ia[4] = 2;

ucell.atoms = new Atom[ntype];
ucell.atoms[0].na = 1;
ucell.atoms[1].na = 1;
ucell.atoms[2].na = 3;

for(int i=0;i<ntype;i++)
{
int na = GlobalC::ucell.atoms[i].na;
GlobalC::ucell.atoms[i].mbl.resize(na);
GlobalC::ucell.atoms[i].taud.resize(na);
int na = ucell.atoms[i].na;
ucell.atoms[i].mbl.resize(na);
ucell.atoms[i].taud.resize(na);
for (int j=0;j<na;j++)
{
GlobalC::ucell.atoms[i].mbl[j] = {1,1,1};
ucell.atoms[i].mbl[j] = {1,1,1};
}
}
GlobalC::ucell.atoms[0].taud[0] = {0.5,0.5,0.00413599999956205};
GlobalC::ucell.atoms[1].taud[0] = {0 ,0 ,0.524312999999893 };
GlobalC::ucell.atoms[2].taud[0] = {0 ,0.5,0.479348999999274 };
GlobalC::ucell.atoms[2].taud[1] = {0.5,0 ,0.479348999999274 };
GlobalC::ucell.atoms[2].taud[2] = {0 ,0 ,0.958854000000429 };
ucell.atoms[0].taud[0] = {0.5,0.5,0.00413599999956205};
ucell.atoms[1].taud[0] = {0 ,0 ,0.524312999999893 };
ucell.atoms[2].taud[0] = {0 ,0.5,0.479348999999274 };
ucell.atoms[2].taud[1] = {0.5,0 ,0.479348999999274 };
ucell.atoms[2].taud[2] = {0 ,0 ,0.958854000000429 };

GlobalC::ucell.lc = new int[3];
GlobalC::ucell.lc[0] = 1;
GlobalC::ucell.lc[1] = 1;
GlobalC::ucell.lc[2] = 1;

GlobalC::ucell.latvec.e11 = 3.96;
GlobalC::ucell.latvec.e12 = 0;
GlobalC::ucell.latvec.e13 = 0;
GlobalC::ucell.latvec.e21 = 0;
GlobalC::ucell.latvec.e22 = 3.96;
GlobalC::ucell.latvec.e23 = 0;
GlobalC::ucell.latvec.e31 = 0;
GlobalC::ucell.latvec.e32 = 0;
GlobalC::ucell.latvec.e33 = 4.2768;
ucell.lc = new int[3];
ucell.lc[0] = 1;
ucell.lc[1] = 1;
ucell.lc[2] = 1;

ucell.latvec.e11 = 3.96;
ucell.latvec.e12 = 0;
ucell.latvec.e13 = 0;
ucell.latvec.e21 = 0;
ucell.latvec.e22 = 3.96;
ucell.latvec.e23 = 0;
ucell.latvec.e31 = 0;
ucell.latvec.e32 = 0;
ucell.latvec.e33 = 4.2768;
}
};

Expand Down

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