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#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "openmx_common.h"
#ifdef nompi
#include "mimic_mpi.h"
#else
#include "mpi.h"
#endif
void Determine_Cell_from_ECutoff(double tv[4][4], double ECut)
{
/*********************************************************
assume cubic cell, determine cell size from ECut
input:: tv, Ecut
output:: tv (tuned)
*********************************************************/
double a,len;
int pow[4],must[4];
int i,j,k,Scale[4];
int myid,numprocs;
MPI_Comm_size(mpi_comm_level1,&numprocs);
MPI_Comm_rank(mpi_comm_level1,&myid);
/* check whether tv is a rectangular solid or not */
for (i=1;i<=3;i++) Scale[i]=0;
for (i=1;i<=3;i++)
for (j=1;j<=3;j++)
if (fabs(tv[i][j])<1.0e-6) Scale[i]++;
for (i=1;i<=3;i++) {
/* printf("Scale[%d]=%d\n",i,Scale[i]); */
if (Scale[i]!=2) {
printf("Error: Cell is not cubic\n");
MPI_Finalize();
exit(1);
}
}
a=PI/sqrt(ECut);
must[1]=1;
must[2]=1;
must[3]=1;
for (i=1; i<=3; i++) {
/* printf("axis=%d\n",i); */
len= sqrt( tv[i][1]*tv[i][1] + tv[i][2]*tv[i][2] +tv[i][3]*tv[i][3] );
Scale[i] = (int) (len/a);
/* factorize */
for (j=Scale[i]; ; j++) {
/* printf("try %d\n",j); */
if ( factorize(j, NfundamentalNum,fundamentalNum,pow,must[i])
&& ( (double)(a*j) >=len) ) {
break;
}
}
/* j*a = |tv[i]| */
for (k=1;k<=3;k++) {
tv[i][k]*= (a*j)/len;
}
Scale[i]=j;
}
if (myid==Host_ID) {
if (unitvector_unit==1) {
printf("widened unit cell to fit energy cutoff (Bohr)\n");
i=1;printf("A = %lf %lf %lf (%d)\n", tv[i][1],tv[i][2],tv[i][3],Scale[i]);
i=2;printf("B = %lf %lf %lf (%d)\n", tv[i][1],tv[i][2],tv[i][3],Scale[i]);
i=3;printf("C = %lf %lf %lf (%d)\n", tv[i][1],tv[i][2],tv[i][3],Scale[i]);
}
else if (unitvector_unit==0 ) {
printf("widened unit cell to fit energy cutoff (Ang.)\n");
i=1;printf("A = %lf %lf %lf (%d)\n", tv[i][1]*BohrR,tv[i][2]*BohrR,
tv[i][3]*BohrR,Scale[i]);
i=2;printf("B = %lf %lf %lf (%d)\n", tv[i][1]*BohrR,tv[i][2]*BohrR,
tv[i][3]*BohrR,Scale[i]);
i=3;printf("C = %lf %lf %lf (%d)\n", tv[i][1]*BohrR,tv[i][2]*BohrR,
tv[i][3]*BohrR,Scale[i]);
}
}
}
#if 0
main()
{
double tv[3][3],ECut;
int i,j;
for (i=0;i<3;i++) {
for (j=0;j<3;j++) {
tv[ i][j]= 0.0;
}
}
tv[0][0]=15.0;
tv[1][1]=16.0;
tv[2][2]=17.0;
ECut=150.1;
Determine_Cell_from_ECutoff(tv,ECut);
}
#endif
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