cchem::cc::Energy cchem::cc::energy(Wavefunction wf, Runtime &rt,
const std::string &method) {
using utility::make_array;
wf.sort();
wf.reverse();
double cutoff = rt.get<double>("/cc/integrals/cutoff", 1e-10);
::integrals::Screening screening(wf.basis(), cutoff);
size_t N = wf.basis().size();
size_t no = wf.active().size();
size_t nv = wf.virtuals().size();
// std::cout << "atomic orbitals: " << N << std::endl;
// std::cout << "occupied orbitals: " << no << std::endl;
// std::cout << "virtual orbitals: " << nv << std::endl;
Parallel pe;
#define RT_ARRAYS_ALLOCATE(name, dims) \
if (!rt.arrays().contains(name)) { \
rt.arrays().allocate<double>(name, make_array dims, pe); \
pe.cout() << *rt.arrays().find<Array>(name) << std::endl; \
}
// first ones may be allocated in faster storage
RT_ARRAYS_ALLOCATE("cc.t(ijab)", (no,no,nv,nv));
RT_ARRAYS_ALLOCATE("cc.u(ijab)", (no,no,N,N));
RT_ARRAYS_ALLOCATE("integrals.v(ijab)", (no,no,nv+no,N));
size_t B = wf.basis().max().size();
RT_ARRAYS_ALLOCATE("integrals.v(iqrs)", (no,B,N,no+nv));
RT_ARRAYS_ALLOCATE("integrals.v(ijka)", (no,no,no,nv));
RT_ARRAYS_ALLOCATE("integrals.v(ijkl)", (no,no,no,no));
RT_ARRAYS_ALLOCATE("integrals.v(iajb)", (no,nv,no,N));
{
Map<Array*> V;
V["ijkl"] = rt.arrays().find<Array>("integrals.v(ijkl)");
V["ijka"] = rt.arrays().find<Array>("integrals.v(ijka)");
V["ijab"] = rt.arrays().find<Array>("integrals.v(ijab)");
V["iajb"] = rt.arrays().find<Array>("integrals.v(iajb)");
// V["iabc"] = rt.arrays().find<Array>("integrals.v(iabc)");
V["iqrs"] = rt.arrays().find<Array>("integrals.v(iqrs)");
utility::timer timer;
double cutoff = rt.get<double>("/cc/integrals/cutoff", 1e-10);
integrals::Screening screening(wf.basis(), cutoff);
cc::integrals(pe, wf, V, screening);
pe.cout() << "integrals time: " << timer << std::endl;
}
if (method == "ccsd")
rt.arrays().erase<Array>("integrals.v(iqrs)");
Map<const Array*> V;
V["ijkl"] = rt.arrays().find<Array>("integrals.v(ijkl)");
V["ijka"] = rt.arrays().find<Array>("integrals.v(ijka)");
V["ijab"] = rt.arrays().find<Array>("integrals.v(ijab)");
V["iajb"] = rt.arrays().find<Array>("integrals.v(iajb)");
// V["iabc"] = rt.arrays().find<Array>("integrals.v(iabc)");
Map<Array*> A;
A["t(ijab)"] = rt.arrays().find<Array>("cc.t(ijab)");
A["u(ijab)"] = rt.arrays().find<Array>("cc.u(ijab)");
cc::Energy E;
E["mp2"] = mp2(pe, wf, *V["ijab"], *A["t(ijab)"]);
pe.cout() << "mbpt(2) energy: "
<< std::setprecision(10)
<< E["mp2"] << std::endl;
RT_ARRAYS_ALLOCATE("cc.vt2(ijab)", (no,no,N,N));
RT_ARRAYS_ALLOCATE("cc.vt1(ijab)", (no,no,N,N));
RT_ARRAYS_ALLOCATE("cc.vt1\'", (no,no,N,N));
RT_ARRAYS_ALLOCATE("cc.vt1\"", (no,no,N,N));
RT_ARRAYS_ALLOCATE("cc.t(ia)", (no, nv));
A["t(ia)"] = rt.arrays().find<Array>("cc.t(ia)");
A["vt1"] = rt.arrays().find<Array>("cc.vt1(ijab)");
A["vt2"] = rt.arrays().find<Array>("cc.vt2(ijab)");
A["vt1\'"] = rt.arrays().find<Array>("cc.vt1\'");
A["vt1\""] = rt.arrays().find<Array>("cc.vt1\"");
std::auto_ptr<DIIS> diis;
if (pe.rank() == 0) {
File::Group fg = rt.file("cc").create_group("diis");
diis.reset(new DIIS(no, nv, fg, rt.get<int>("/cc/diis/max", 5)));
}
E["ccsd"] = sd(rt).energy(pe, wf, V, A, diis.get());
rt.arrays().erase<Array>("cc.vt2(ijab)");
rt.arrays().erase<Array>("cc.vt1(ijab)");
rt.arrays().erase<Array>("cc.vt1\"");
rt.arrays().erase<Array>("cc.vt1\'");
V.clear();
A.clear();
if (method == "ccsd(t)") {
Map<Array*> V;
RT_ARRAYS_ALLOCATE("integrals.v(iabc)", (no,nv,N,nv));
V["iqrs"] = rt.arrays().find<Array>("integrals.v(iqrs)");
V["iabc"] = rt.arrays().find<Array>("integrals.v(iabc)");
{
utility::timer timer;
double cutoff = rt.get<double>("/cc/integrals/cutoff", 1e-10);
integrals::Screening screening(wf.basis(), cutoff);
cc::integrals(pe, wf, V, screening);
pe.cout() << "integrals time: " << timer << std::endl;
}
V["ijka"] = rt.arrays().find<Array>("integrals.v(ijka)");
V["ijab"] = rt.arrays().find<Array>("integrals.v(ijab)");
Map<Array*> t;
t["ia"] = rt.arrays().find<Array>("cc.t(ia)");
t["ijab"] = rt.arrays().find<Array>("cc.t(ijab)");
cc::Energy e = cc::triples::energy(pe, wf, V, t);
E["ccsd[t]"] = E["ccsd"] + e["[t]"];
E["ccsd(t)"] = E["ccsd[t]"] + e["(t)"];
pe.cout() << "ccsd[t]: " << E["ccsd[t]"] << std::endl;
pe.cout() << "ccsd(t): " << E["ccsd(t)"] << std::endl;
}
return E;
}
