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Performance improvement for compute_enpt2 and add_hci #113

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69 changes: 31 additions & 38 deletions pyci/src/enpt2.cpp
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -82,6 +82,7 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const FullCIWfn &wfn, PairH
long n2 = n1 * n1;
long n3 = n1 * n2;
double val;
double eps_i = eps / std::abs(coeffs[idet]);
const ulong *rdet_up = wfn.det_ptr(idet);
const ulong *rdet_dn = rdet_up + wfn.nword;
ulong *det_dn = det_up + wfn.nword;
Expand Down Expand Up @@ -116,12 +117,11 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const FullCIWfn &wfn, PairH
kk = occs_dn[k];
val += ham.two_mo[ioffset + n2 * kk + n1 * jj + kk];
}
val *= coeffs[idet];
// add determinant if |H*c| > eps and not already in wfn
if (std::abs(val) > eps) {
if (std::abs(val) > eps_i) {
rank = wfn.rank_det(det_up);
if (wfn.index_det_from_rank(rank) == -1) {
val *= sign_up;
val *= sign_up * coeffs[idet];
compute_enpt2_thread_gather(wfn, ham.one_mo, ham.two_mo, terms[rank], val, n2,
n3, t_up);
}
Expand All @@ -134,19 +134,19 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const FullCIWfn &wfn, PairH
for (l = 0; l < wfn.nvir_dn; ++l) {
ll = virs_dn[l];
// 1-1 excitation elements
excite_det(kk, ll, det_dn);
val = ham.two_mo[koffset + n1 * jj + ll] * coeffs[idet];
// add determinant if |H*c| > eps and not already in wfn
if (std::abs(val) > eps) {
val = ham.two_mo[koffset + n1 * jj + ll];
if (std::abs(val) > eps_i) {
excite_det(kk, ll, det_dn);
// add determinant if |H*c| > eps and not already in wfn
rank = wfn.rank_det(det_up);
if (wfn.index_det_from_rank(rank) == -1) {
val *= sign_up * phase_single_det(wfn.nword, kk, ll, rdet_dn);
val *= sign_up * phase_single_det(wfn.nword, kk, ll, rdet_dn) * coeffs[idet];
fill_occs(wfn.nword, det_dn, t_dn);
compute_enpt2_thread_gather(wfn, ham.one_mo, ham.two_mo, terms[rank],
val, n2, n3, t_up);
}
excite_det(ll, kk, det_dn);
}
excite_det(ll, kk, det_dn);
}
}
std::memcpy(t_dn, occs_dn, sizeof(long) * wfn.nocc_dn);
Expand All @@ -158,21 +158,19 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const FullCIWfn &wfn, PairH
for (l = j + 1; l < wfn.nvir_up; ++l) {
ll = virs_up[l];
// 2-0 excitation elements
excite_det(kk, ll, det_up);
val =
(ham.two_mo[koffset + n1 * jj + ll] - ham.two_mo[koffset + n1 * ll + jj]) *
coeffs[idet];
// add determinant if |H*c| > eps and not already in wfn
if (std::abs(val) > eps) {
val = ham.two_mo[koffset + n1 * jj + ll] - ham.two_mo[koffset + n1 * ll + jj];
if (std::abs(val) > eps_i) {
excite_det(kk, ll, det_up);
// add determinant if |H*c| > eps and not already in wfn
rank = wfn.rank_det(det_up);
if (wfn.index_det_from_rank(rank) == -1) {
val *= phase_double_det(wfn.nword, ii, kk, jj, ll, rdet_up);
val *= phase_double_det(wfn.nword, ii, kk, jj, ll, rdet_up) * coeffs[idet];
fill_occs(wfn.nword, det_up, t_up);
compute_enpt2_thread_gather(wfn, ham.one_mo, ham.two_mo, terms[rank],
val, n2, n3, t_up);
}
excite_det(ll, kk, det_up);
}
excite_det(ll, kk, det_up);
}
}
excite_det(jj, ii, det_up);
Expand All @@ -198,12 +196,11 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const FullCIWfn &wfn, PairH
koffset = ioffset + n2 * kk;
val += ham.two_mo[koffset + n1 * jj + kk] - ham.two_mo[koffset + n1 * kk + jj];
}
val *= coeffs[idet];
// add determinant if |H*c| > eps and not already in wfn
if (std::abs(val) > eps) {
if (std::abs(val) > eps_i) {
rank = wfn.rank_det(det_up);
if (wfn.index_det_from_rank(rank) == -1) {
val *= phase_single_det(wfn.nword, ii, jj, rdet_dn);
val *= phase_single_det(wfn.nword, ii, jj, rdet_dn) * coeffs[idet];
fill_occs(wfn.nword, det_dn, t_dn);
compute_enpt2_thread_gather(wfn, ham.one_mo, ham.two_mo, terms[rank], val, n2,
n3, t_up);
Expand All @@ -217,21 +214,19 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const FullCIWfn &wfn, PairH
for (l = j + 1; l < wfn.nvir_dn; ++l) {
ll = virs_dn[l];
// 0-2 excitation elements
excite_det(kk, ll, det_dn);
val =
(ham.two_mo[koffset + n1 * jj + ll] - ham.two_mo[koffset + n1 * ll + jj]) *
coeffs[idet];
// add determinant if |H*c| > eps and not already in wfn
if (std::abs(val) > eps) {
val = ham.two_mo[koffset + n1 * jj + ll] - ham.two_mo[koffset + n1 * ll + jj];
if (std::abs(val) > eps_i) {
excite_det(kk, ll, det_dn);
// add determinant if |H*c| > eps and not already in wfn
rank = wfn.rank_det(det_up);
if (wfn.index_det_from_rank(rank) == -1) {
val *= phase_double_det(wfn.nword, ii, kk, jj, ll, rdet_dn);
val *= phase_double_det(wfn.nword, ii, kk, jj, ll, rdet_dn) * coeffs[idet];
fill_occs(wfn.nword, det_dn, t_dn);
compute_enpt2_thread_gather(wfn, ham.one_mo, ham.two_mo, terms[rank],
val, n2, n3, t_up);
}
excite_det(ll, kk, det_dn);
}
excite_det(ll, kk, det_dn);
}
}
excite_det(jj, ii, det_dn);
Expand Down Expand Up @@ -270,6 +265,7 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const GenCIWfn &wfn, PairHa
long n2 = n1 * n1;
long n3 = n1 * n2;
double val;
double eps_i = eps / std::abs(coeffs[idet]);
const ulong *rdet = wfn.det_ptr(idet);
std::memcpy(det, rdet, sizeof(ulong) * wfn.nword);
fill_occs(wfn.nword, rdet, occs);
Expand All @@ -290,12 +286,11 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const GenCIWfn &wfn, PairHa
koffset = ioffset + n2 * kk;
val += ham.two_mo[koffset + n1 * jj + kk] - ham.two_mo[koffset + n1 * kk + jj];
}
val *= coeffs[idet];
// add determinant if |H*c| > eps and not already in wfn
if (std::abs(val) > eps) {
if (std::abs(val) > eps_i) {
rank = wfn.rank_det(det);
if (wfn.index_det_from_rank(rank) == -1) {
val *= phase_single_det(wfn.nword, ii, jj, rdet);
val *= phase_single_det(wfn.nword, ii, jj, rdet) * coeffs[idet];
fill_occs(wfn.nword, det, tmps);
compute_enpt2_thread_gather(wfn, ham.one_mo, ham.two_mo, terms[rank], val, n2,
n3, tmps);
Expand All @@ -309,21 +304,19 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const GenCIWfn &wfn, PairHa
for (l = j + 1; l < wfn.nvir; ++l) {
ll = virs[l];
// double excitation elements
excite_det(kk, ll, det);
val =
(ham.two_mo[koffset + n1 * jj + ll] - ham.two_mo[koffset + n1 * ll + jj]) *
coeffs[idet];
val = ham.two_mo[koffset + n1 * jj + ll] - ham.two_mo[koffset + n1 * ll + jj];
// add determinant if |H*c| > eps and not already in wfn
if (std::abs(val) > eps) {
if (std::abs(val) > eps_i) {
excite_det(kk, ll, det);
rank = wfn.rank_det(det);
if (wfn.index_det_from_rank(rank) == -1) {
val *= phase_double_det(wfn.nword, ii, kk, jj, ll, rdet);
val *= phase_double_det(wfn.nword, ii, kk, jj, ll, rdet) * coeffs[idet];
fill_occs(wfn.nword, det, tmps);
compute_enpt2_thread_gather(wfn, ham.one_mo, ham.two_mo, terms[rank],
val, n2, n3, tmps);
}
excite_det(ll, kk, det);
}
excite_det(ll, kk, det);
}
}
excite_det(jj, ii, det);
Expand Down
41 changes: 23 additions & 18 deletions pyci/src/hci.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -22,6 +22,8 @@ namespace {
void hci_thread_add_dets(const SQuantOp &ham, const DOCIWfn &wfn, DOCIWfn &t_wfn, const double *coeffs,
const double eps, const long idet, ulong *det, long *occs, long *virs) {
Hash rank;
double val;
double eps_i = eps / std::abs(coeffs[idet]);
// fill working vectors
wfn.copy_det(idet, det);
fill_occs(wfn.nword, det, occs);
Expand All @@ -31,14 +33,15 @@ void hci_thread_add_dets(const SQuantOp &ham, const DOCIWfn &wfn, DOCIWfn &t_wfn
k = occs[i];
for (long j = 0, l; j < wfn.nvir_up; ++j) {
l = virs[j];
excite_det(k, l, det);
val = ham.v[k * wfn.nbasis + l];
// add determinant if |H*c| > eps and not already in wfn
if (std::abs(ham.v[k * wfn.nbasis + l] * coeffs[idet]) > eps) {
if (std::abs(val) > eps_i) {
excite_det(k, l, det);
rank = wfn.rank_det(det);
if (wfn.index_det_from_rank(rank) == -1)
t_wfn.add_det_with_rank(det, rank);
excite_det(l, k, det);
}
excite_det(l, k, det);
}
}
}
Expand All @@ -52,6 +55,7 @@ void hci_thread_add_dets(const SQuantOp &ham, const FullCIWfn &wfn, FullCIWfn &t
long n2 = n1 * n1;
long n3 = n1 * n2;
double val;
double eps_i = eps / std::abs(coeffs[idet]);
const ulong *rdet_up = wfn.det_ptr(idet);
const ulong *rdet_dn = rdet_up + wfn.nword;
ulong *det_dn = det_up + wfn.nword;
Expand Down Expand Up @@ -82,7 +86,7 @@ void hci_thread_add_dets(const SQuantOp &ham, const FullCIWfn &wfn, FullCIWfn &t
val += ham.two_mo[ioffset + n2 * kk + n1 * jj + kk];
}
// add determinant if |H*c| > eps and not already in wfn
if (std::abs(val * coeffs[idet]) > eps) {
if (std::abs(val) > eps_i) {
rank = wfn.rank_det(det_up);
if (wfn.index_det_from_rank(rank) == -1)
t_wfn.add_det_with_rank(det_up, rank);
Expand All @@ -95,15 +99,15 @@ void hci_thread_add_dets(const SQuantOp &ham, const FullCIWfn &wfn, FullCIWfn &t
for (l = 0; l < wfn.nvir_dn; ++l) {
ll = virs_dn[l];
// 1-1 excitation elements
excite_det(kk, ll, det_dn);
val = ham.two_mo[koffset + n1 * jj + ll];
// add determinant if |H*c| > eps and not already in wfn
if (std::abs(val * coeffs[idet]) > eps) {
if (std::abs(val) > eps_i) {
excite_det(kk, ll, det_dn);
rank = wfn.rank_det(det_up);
if (wfn.index_det_from_rank(rank) == -1)
t_wfn.add_det_with_rank(det_up, rank);
excite_det(ll, kk, det_dn);
}
excite_det(ll, kk, det_dn);
}
}
// loop over spin-up occupied indices
Expand All @@ -114,15 +118,15 @@ void hci_thread_add_dets(const SQuantOp &ham, const FullCIWfn &wfn, FullCIWfn &t
for (l = j + 1; l < wfn.nvir_up; ++l) {
ll = virs_up[l];
// 2-0 excitation elements
excite_det(kk, ll, det_up);
val = ham.two_mo[koffset + n1 * jj + ll] - ham.two_mo[koffset + n1 * ll + jj];
// add determinant if |H*c| > eps and not already in wfn
if (std::abs(val * coeffs[idet]) > eps) {
if (std::abs(val) > eps_i) {
excite_det(kk, ll, det_up);
rank = wfn.rank_det(det_up);
if (wfn.index_det_from_rank(rank) == -1)
t_wfn.add_det_with_rank(det_up, rank);
excite_det(ll, kk, det_up);
}
excite_det(ll, kk, det_up);
}
}
excite_det(jj, ii, det_up);
Expand All @@ -148,7 +152,7 @@ void hci_thread_add_dets(const SQuantOp &ham, const FullCIWfn &wfn, FullCIWfn &t
val += ham.two_mo[koffset + n1 * jj + kk] - ham.two_mo[koffset + n1 * kk + jj];
}
// add determinant if |H*c| > eps and not already in wfn
if (std::abs(val * coeffs[idet]) > eps) {
if (std::abs(val) > eps_i) {
rank = wfn.rank_det(det_up);
if (wfn.index_det_from_rank(rank) == -1)
t_wfn.add_det_with_rank(det_up, rank);
Expand All @@ -161,15 +165,15 @@ void hci_thread_add_dets(const SQuantOp &ham, const FullCIWfn &wfn, FullCIWfn &t
for (l = j + 1; l < wfn.nvir_dn; ++l) {
ll = virs_dn[l];
// 0-2 excitation elements
excite_det(kk, ll, det_dn);
val = ham.two_mo[koffset + n1 * jj + ll] - ham.two_mo[koffset + n1 * ll + jj];
// add determinant if |H*c| > eps and not already in wfn
if (std::abs(val * coeffs[idet]) > eps) {
if (std::abs(val) > eps_i) {
excite_det(kk, ll, det_dn);
rank = wfn.rank_det(det_up);
if (wfn.index_det_from_rank(rank) == -1)
t_wfn.add_det_with_rank(det_up, rank);
excite_det(ll, kk, det_dn);
}
excite_det(ll, kk, det_dn);
}
}
excite_det(jj, ii, det_dn);
Expand All @@ -184,6 +188,7 @@ void hci_thread_add_dets(const SQuantOp &ham, const GenCIWfn &wfn, GenCIWfn &t_w
long n2 = n1 * n1;
long n3 = n1 * n2;
double val;
double eps_i = eps / std::abs(coeffs[idet]);
wfn.copy_det(idet, det);
fill_occs(wfn.nword, det, occs);
fill_virs(wfn.nword, wfn.nbasis, det, virs);
Expand All @@ -203,7 +208,7 @@ void hci_thread_add_dets(const SQuantOp &ham, const GenCIWfn &wfn, GenCIWfn &t_w
val += ham.two_mo[koffset + n1 * jj + kk] - ham.two_mo[koffset + n1 * kk + jj];
}
// add determinant if |H*c| > eps and not already in wfn
if (std::abs(val * coeffs[idet]) > eps) {
if (std::abs(val) > eps_i) {
rank = wfn.rank_det(det);
if (wfn.index_det_from_rank(rank) == -1)
t_wfn.add_det_with_rank(det, rank);
Expand All @@ -216,15 +221,15 @@ void hci_thread_add_dets(const SQuantOp &ham, const GenCIWfn &wfn, GenCIWfn &t_w
for (long l = j + 1, ll; l < wfn.nvir; ++l) {
ll = virs[l];
// double excitation elements
excite_det(kk, ll, det);
val = ham.two_mo[koffset + n1 * jj + ll] - ham.two_mo[koffset + n1 * ll + jj];
// add determinant if |H*c| > eps and not already in wfn
if (std::abs(val * coeffs[idet]) > eps) {
if (std::abs(val) > eps_i) {
excite_det(kk, ll, det);
rank = wfn.rank_det(det);
if (wfn.index_det_from_rank(rank) == -1)
t_wfn.add_det_with_rank(det, rank);
excite_det(ll, kk, det);
}
excite_det(ll, kk, det);
}
}
excite_det(jj, ii, det);
Expand Down