void check_FindVacX()
{
int i,j;
double vac[3][2];
FILE* pf=NULL;
POSCAR *pos=NULL;
POSCAR_Init(pos);
if ((pf=fopen("data/surface/InSb_VAC10_X","r"))==NULL)
{
g_assert(false);
}
POSCAR_Read(pos, pf);
FindVac(pos, vac);
for (i=0; i<3; i++)
{
if (i!=0)
{
for (j=0; j<2; j++)
{
g_assert_cmpfloat(vac[i][j],==,0);
}
}
else
{
g_assert_cmpfloat(vac[i][0],==,0.2994904607365295);
g_assert_cmpfloat(vac[i][1],==,1.0);
}
}
void check_beta_hex()
{
int i,j;
double d;
FILE *pf=NULL;
FILE *pfE=NULL;
POSCAR *pos=NULL;
POSCAR *posE=NULL;
SCALAR3D *sca=NULL;
SCALAR3D *scaE=NULL;
double beta_value;
double vac[3][2];
double skip[3][2];
double max_pos[3];
double max_vec[3];
/*Init*/
POSCAR_Init(pos);
POSCAR_Init(posE);
SCALAR3D_Init(sca);
SCALAR3D_Init(scaE);
for (i=0; i<3; i++)
for (j=0; j<2; j++)
{
vac[i][j]=0;
skip[i][j]=0;
}
/*Read*/
if ((pf=fopen("data/beta/Hex_E0.0","r"))==NULL)
{
g_assert(false);
}
else if ((pfE=fopen("data/beta/Hex_E1.0","r"))==NULL)
{
g_assert(false);
}
g_assert_cmpint(SCALAR3D_READ(sca,pos,pf),==,0);
g_assert_cmpint(SCALAR3D_READ(scaE,posE,pfE),==,0);
beta_value=beta(sca, scaE, 1.0, 2, vac, max_pos, max_vec, 2);
d= pow(1.5*cos(PI/3.),2)+pow(6.+1.5*sin(PI/3.),2)+pow(3.,2);
g_assert_cmpfloat(beta_value,==,sqrt(d));
for (i=0; i<3; i++)
for (j=0; j<2; j++)
g_assert_cmpfloat(skip[i][j],==,0);
g_assert_cmpfloat(max_pos[0],==,1/3.);
g_assert_cmpfloat(max_pos[1],==,0/3.);
g_assert_cmpfloat(max_pos[2],==,0/3.);
g_assert_cmpfloat(max_vec[0],==,1.5/2.);
g_assert_cmpfloat(max_vec[1],==,6.0+1.5*sin(PI/3.));
g_assert_cmpfloat(max_vec[2],==,3.);
fclose(pf);
fclose(pfE);
/*Free*/
POSCAR_Free(pos);
SCALAR3D_Free(sca);
POSCAR_Free(posE);
SCALAR3D_Free(scaE);
}
void check_beta_cubic()
{
int i,j;
FILE *pf=NULL;
FILE *pfE=NULL;
POSCAR *pos=NULL;
POSCAR *posE=NULL;
SCALAR3D *sca=NULL;
SCALAR3D *scaE=NULL;
double beta_value;
double skip[3][2];
double vac[3][2];
double max_pos[3];
double max_vec[3];
/*Init*/
POSCAR_Init(pos);
POSCAR_Init(posE);
SCALAR3D_Init(sca);
SCALAR3D_Init(scaE);
for (i=0; i<3; i++)
for (j=0; j<2; j++)
{
vac[i][j]=0;
skip[i][j]=0;
}
/*Read*/
if ((pf=fopen("data/beta/Cubic_E0.0","r"))==NULL)
{
g_assert(false);
}
else if ((pfE=fopen("data/beta/Cubic_E0.5","r"))==NULL)
{
g_assert(false);
}
g_assert_cmpint(SCALAR3D_READ(sca,pos,pf),==,0);
g_assert_cmpint(SCALAR3D_READ(scaE,posE,pfE),==,0);
beta_value=beta(sca, scaE, 0.5, 2, vac, max_pos, max_vec, 2);
g_assert_cmpfloat(beta_value,==,3);
for (i=0; i<3; i++)
for (j=0; j<2; j++)
{
g_assert_cmpfloat(skip[i][j],==,0);
}
g_assert_cmpfloat(max_pos[0],==,1./3.);
g_assert_cmpfloat(max_pos[1],==,1./3.);
g_assert_cmpfloat(max_pos[2],==,1./3.);
g_assert_cmpfloat(max_vec[0],==,0);
g_assert_cmpfloat(max_vec[1],==,0);
g_assert_cmpfloat(max_vec[2],==,1.5);
fclose(pf);
fclose(pfE);
/*Free*/
POSCAR_Free(pos);
SCALAR3D_Free(sca);
POSCAR_Free(posE);
SCALAR3D_Free(scaE);
}
void check_beta_vac()
{
int i,j;
double d;
FILE *pf=NULL;
FILE *pfE=NULL;
POSCAR *pos=NULL;
POSCAR *posE=NULL;
SCALAR3D *sca=NULL;
SCALAR3D *scaE=NULL;
double beta_value;
double vac[3][2];
double skip[3][2];
double max_pos[3];
double max_vec[3];
/*Init*/
POSCAR_Init(pos);
POSCAR_Init(posE);
SCALAR3D_Init(sca);
SCALAR3D_Init(scaE);
/*Read*/
if ((pf=fopen("data/beta/Vac_E0.0","r"))==NULL)
{
g_assert(false);
}
else if ((pfE=fopen("data/beta/Vac_E1.0_Z","r"))==NULL)
{
g_assert(false);
}
else
{
g_assert_cmpint(SCALAR3D_READ(sca,pos,pf),==,0);
g_assert_cmpint(SCALAR3D_READ(scaE,posE,pfE),==,0);
}
fclose(pf);
fclose(pfE);
/* No Vaccumm*/
for (i=0; i<3; i++)
for (j=0; j<2; j++)
{
vac[i][j]=0;
skip[i][j]=0;
}
beta_value=beta(sca, scaE, 1.0, 1, vac, max_pos, max_vec, 2);
for (i=0; i<3; i++)
for (j=0; j<2; j++)
{
g_assert_cmpfloat(skip[i][j],==,0);
}
g_assert_cmpfloat(max_pos[0],==,0);
g_assert_cmpfloat(max_pos[1],==,5./6.);
g_assert_cmpfloat(max_pos[2],==,0./6.);
g_assert_cmpfloat(max_vec[0],==,0); /*-2187*/
g_assert_cmpfloat(max_vec[1],==,(-9+729)/8.);
g_assert_cmpfloat(max_vec[2],==,(-128-2187)/8.);
d= sqrt(pow((-9+729)/8.,2)+pow((-128-2187)/8.,2));
g_assert_cmpfloat(beta_value,==,d);
/* Vaccumm*/
skip[2][0]= -1./12.;
skip[2][1]= 1./12.;
beta_value=beta(sca, scaE, 1.0, 0, vac, max_pos, max_vec, 2);
g_assert_cmpfloat(max_pos[0],==,0./6.);
g_assert_cmpfloat(max_pos[1],==,5./6.);
g_assert_cmpfloat(max_pos[2],==,5./6.);
g_assert_cmpfloat(max_vec[0],==,0); /*2187*/
g_assert_cmpfloat(max_vec[1],==,(9-729)/8.);
g_assert_cmpfloat(max_vec[2],==,(-2187-128)/8.);
/* Vaccumm*/
skip[2][0]= -3./12.;
skip[2][1]= 1./12.;
beta_value=beta(sca, scaE, 1.0, 0, vac, max_pos, max_vec, 2);
g_assert_cmpfloat(max_pos[0],==,0);
g_assert_cmpfloat(max_pos[1],==,5./6.);
g_assert_cmpfloat(max_pos[2],==,1./6.);
g_assert_cmpfloat(max_vec[0],==,0); /*-128*/
g_assert_cmpfloat(max_vec[1],==,(-4+64)/8.);
g_assert_cmpfloat(max_vec[2],==,(-1+2187)/8.);
/* Vaccumm*/
skip[2][0]= -3./12.;
skip[2][1]= 3./12.;
beta_value=beta(sca, scaE, 1.0, 1, vac, max_pos, max_vec, 2);
g_assert_cmpfloat(max_pos[0],==,0);
g_assert_cmpfloat(max_pos[1],==,5./6.);
g_assert_cmpfloat(max_pos[2],==,4./6.);
g_assert_cmpfloat(max_vec[0],==,0); /*128*/
g_assert_cmpfloat(max_vec[1],==,(4-64)/8.);
g_assert_cmpfloat(max_vec[2],==,(2187-1)/8.);
/* Vaccumm*/
skip[2][0]= -5./12.;
skip[2][1]= 3./12.;
beta_value=beta(sca, scaE, 1.0, 2, vac, max_pos, max_vec, 2);
g_assert_cmpfloat(max_pos[0],==,0);
g_assert_cmpfloat(max_pos[1],==,5./6.);
g_assert_cmpfloat(max_pos[2],==,2./6.);
g_assert_cmpfloat(max_vec[0],==,0); /*-1*/
g_assert_cmpfloat(max_vec[1],==,0);
g_assert_cmpfloat(max_vec[2],==,(1+128)/8.);
/* Vaccumm*/
skip[2][0]= -5./12.;
skip[2][1]= 5./12.;
beta_value=beta(sca, scaE, 1.0, 2, vac, max_pos, max_vec, 2);
g_assert_cmpfloat(max_pos[0],==,0);
g_assert_cmpfloat(max_pos[1],==,5./6.);
g_assert_cmpfloat(max_pos[2],==,3./6.);
g_assert_cmpfloat(max_vec[0],==,0); /*1*/
g_assert_cmpfloat(max_vec[1],==,0);
g_assert_cmpfloat(max_vec[2],==,(1+128)/8.);
/* Vaccumm*/
skip[2][0]= -7./12.;
skip[2][1]= 5./12.;
beta_value=beta(sca, scaE, 1.0, 0, vac, max_pos, max_vec, 2);
g_assert_cmpfloat(max_pos[0],==,-1);
g_assert_cmpfloat(max_pos[1],==,-1);
g_assert_cmpfloat(max_pos[2],==,-1);
g_assert_cmpfloat(max_vec[0],==,0); /*1*/
g_assert_cmpfloat(max_vec[1],==,0);
g_assert_cmpfloat(max_vec[2],==,0);
/* Vaccumm*/
skip[1][0]= 9./12.;
skip[1][1]= 11./12.;
skip[2][0]= 0;
skip[2][1]= 0;
beta_value=beta(sca, scaE, 1.0, 0, vac, max_pos, max_vec, 2);
g_assert_cmpfloat(max_pos[0],==,0);
g_assert_cmpfloat(max_pos[1],==,0);
g_assert_cmpfloat(max_pos[2],==,0.);
g_assert_cmpfloat(max_vec[0],==,0); /* -9 */
g_assert_cmpfloat(max_vec[1],==,(-27+2187)/8.);
g_assert_cmpfloat(max_vec[2],==,(-4-9)/8.);
/*Free*/
POSCAR_Free(pos);
SCALAR3D_Free(sca);
POSCAR_Free(posE);
SCALAR3D_Free(scaE);
}
