/**
* @brief Find the largest interval of projection coordinates
if the interval is large then VAC_SPACE.
If we can find any one are satified in the i dierction,
then
vac[i][0]= 0
vac[i][1]= 0
* @param pos
* @param vac (Direct Coordinates)
*/
void FindVac( POSCAR* pos, double vac[3][2])
{
int i,j,v;
double post;
double len[3];
double *interval=NULL;
double max_interval=-1;
POSCAR* posTmp=NULL;
/*Init*/
for (i=0; i<3; i++)
for (j=0; j<2; j++)
vac[i][j]=0;
POSCAR_Copy(pos, posTmp);
POSCAR_C2D(posTmp);
POSCAR_Confined(posTmp);
for (i=0; i<3; i++)
{
len[i]= dot3D(posTmp->lat->a[i], posTmp->lat->a[i]);
len[i]= sqrt(len[i]);
}
interval= malloc(sizeof(double)*posTmp->natom);
if (interval==NULL)
{
fprintf(stderr, "POSCAR_FindVac: Memory Allocate Error.\n");
exit(1);
}
for (v=0; v<3; v++)
{
insort(&(posTmp->atom_pos[0][0]), posTmp->natom, 3, v, false);
for (i=0; i<posTmp->natom; i++)
{
if (i==posTmp->natom-1)
post= posTmp->atom_pos[0][v]+1.0;
else
post= posTmp->atom_pos[i+1][v];
interval[i]=(post-posTmp->atom_pos[i][v])*len[v];
if (interval[i]>max_interval && interval[i]>VAC_SPACE)
{
vac[v][0]= posTmp->atom_pos[i][v];
vac[v][1]= post;
}
}
}
free(interval);
POSCAR_Free(posTmp);
}
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_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_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);
}
