void rDIIS::update(const arma::mat & F, const arma::mat & P, double E, double & error) {
// New entry
diis_unpol_entry_t hlp;
hlp.F=F;
hlp.P=P;
hlp.E=E;
// Compute error matrix
arma::mat errmat=F*P*S-S*P*F;
// and transform it to the orthonormal basis (1982 paper, page 557)
errmat=arma::trans(Sinvh)*errmat*Sinvh;
// and store it
hlp.err=MatToVec(errmat);
// DIIS error is
error=max_abs(errmat);
// Is stack full?
if(stack.size()==imax) {
erase_last();
}
// Add to stack
stack.push_back(hlp);
// Update ADIIS helpers
PiF_update();
}
/*
* Adds the given item to the cache and opens it.
* Returns the key.
*/
LRUKey add_open(T *data_ptr) {
std::unique_lock<SpinLock> lock(slock);
typename std::list<LRUPair<T>>::iterator it;
LRUPair<T> data_pair;
LRUKey key;
do {
key = next_key++;
} while ((bool)(map.count(key)) || key == 0);
byte_count += data_ptr->bytes();
// Remove last element(s) if necessary to make room
while (byte_count >= max_bytes) {
if (!erase_last())
break;
}
// Add the new data
data_pair.key = key;
data_pair.data_ptr = data_ptr;
data_pair.active_readers = 1;
it = elements.begin();
it = elements.insert(it, data_pair);
// Log it in the map
map[key] = it;
return key;
}
void uDIIS::update(const arma::mat & Fa, const arma::mat & Fb, const arma::mat & Pa, const arma::mat & Pb, double E, double & error) {
// New entry
diis_pol_entry_t hlp;
hlp.Fa=Fa;
hlp.Fb=Fb;
hlp.Pa=Pa;
hlp.Pb=Pb;
hlp.E=E;
// Compute error matrices
arma::mat errmata=Fa*Pa*S-S*Pa*Fa;
arma::mat errmatb=Fb*Pb*S-S*Pb*Fb;
// and transform them to the orthonormal basis (1982 paper, page 557)
arma::mat errmat=arma::trans(Sinvh)*(errmata+errmatb)*Sinvh;
// and store it
hlp.err=MatToVec(errmat);
// DIIS error is
error=max_abs(errmat);
// Is stack full?
if(stack.size()==imax) {
erase_last();
}
// Add to stack
stack.push_back(hlp);
// Update ADIIS helpers
PiF_update();
}
void set(int key, int value) {
if(dic.find(key) != dic.end())
{
dic[key] = value;
set_front(key);
}
else
{
dic[key] = value;
lru.push_front(key);
erase_last();
}
}
