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jiri 2017-11-01 15:20:58 +00:00
parent ebf079f739
commit af3f2362c9
1 changed files with 4 additions and 1 deletions
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5
diis.h
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@ -148,6 +148,9 @@ rhs= (Ue)0; rhs[0]= (Ue)-1;
//solve for coefficients
//@@@@@@ implement checking for bad condition number and eliminating old vectors
//@@@ explicit solution - cf. remarks in Pulay memorial book
//@@@@@@or use DGGLSE, interface that in nonclass.cc, the matrix then has to be without the 0-th dimension - will be a bit confusing
//@@@@@this avoid the normal equations (which worsen the condition number), but requires work with matrices with one LARGE dimension and can be inconvenient
//for several approaches to DIIS solution cf. Shepard et al. Mol. Phys. 105, 2839 (2007)
{
NRSMat<Te> amat=bmat;
linear_solve(amat,rhs,NULL,aktdim+1);
@ -166,7 +169,7 @@ if(incore)
else
{
T tmp=vec; //copy dimensions
T errtmp; if(errvecout) errtmp=errvec;
U errtmp; if(errvecout) errtmp=errvec;
for(int i=1; i<=aktdim; ++i)
{
st->get(tmp,(i-1+cyclicshift)%dim);