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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12819 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-12-05 22:05:02 +00:00
parent 2f2f9abcd2
commit ced125c2b4
2 changed files with 13 additions and 9 deletions
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8
src/USER-MISC/fix_gle.cpp
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@ -82,7 +82,13 @@ void StabCholesky(int n, const double* MMt, double* M)
for (k=0; k<i; ++k) D[i]-=L[midx(n,i,k)]*L[midx(n,i,k)]*D[k]; for (k=0; k<i; ++k) D[i]-=L[midx(n,i,k)]*L[midx(n,i,k)]*D[k];
} }
for(i=0; i<n; ++i) D[i]=(D[i]>0.?sqrt(D[i]):0.); for(i=0; i<n; ++i)
{
#ifdef GLE_DEBUG
if (D[i]<0) fprintf(stderr,"GLE Cholesky: Negative diagonal term %le, has been set to zero.\n", D[i]);
#endif
D[i]=(D[i]>0.?sqrt(D[i]):0.);
}
for(i=0; i<n; ++i) for (j=0; j<n; j++) M[midx(n,i,j)]=L[midx(n,i,j)]*D[j]; for(i=0; i<n; ++i) for (j=0; j<n; j++) M[midx(n,i,j)]=L[midx(n,i,j)]*D[j];
} }

14
src/USER-MISC/fix_ipi.cpp
View File

@ -319,12 +319,12 @@ void FixIPI::initial_integrate(int vflag)
double *boxlo = domain->boxlo; double *boxlo = domain->boxlo;
double posconv; double posconv;
posconv=0.52917721*force->angstrom; posconv=0.52917721*force->angstrom;
boxlo[0] = 0; boxlo[0] = -0.5*cellh[0]*posconv;
boxlo[1] = 0; boxlo[1] = -0.5*cellh[4]*posconv;
boxlo[2] = 0; boxlo[2] = -0.5*cellh[8]*posconv;
boxhi[0] = cellh[0]*posconv; boxhi[0] = -boxlo[0];
boxhi[1] = cellh[4]*posconv; boxhi[1] = -boxlo[1];
boxhi[2] = cellh[8]*posconv; boxhi[2] = -boxlo[2];
domain->xy = cellh[1]*posconv; domain->xy = cellh[1]*posconv;
domain->xz = cellh[2]*posconv; domain->xz = cellh[2]*posconv;
domain->yz = cellh[5]*posconv; domain->yz = cellh[5]*posconv;
@ -421,7 +421,6 @@ void FixIPI::final_integrate()
error->one(FLERR, "Got EXIT message from i-PI. Now leaving!"); error->one(FLERR, "Got EXIT message from i-PI. Now leaving!");
if (strcmp(header,"GETFORCE ") == 0 ) { if (strcmp(header,"GETFORCE ") == 0 ) {
writebuffer(ipisock,"FORCEREADY ",MSGLEN, error); writebuffer(ipisock,"FORCEREADY ",MSGLEN, error);
writebuffer(ipisock,(char*) &pot,8, error); writebuffer(ipisock,(char*) &pot,8, error);
writebuffer(ipisock,(char*) &nat,4, error); writebuffer(ipisock,(char*) &nat,4, error);
@ -432,7 +431,6 @@ void FixIPI::final_integrate()
} }
else else
error->one(FLERR, "Wrapper did not ask for forces, I will now die!"); error->one(FLERR, "Wrapper did not ask for forces, I will now die!");
} }
hasdata=0; hasdata=0;