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amended c7dff63

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evaleev committed Jun 5, 2019
1 parent c7dff63 commit 7442955f8eb0a25646bd38fffa69f079dcc763db
Showing with 15 additions and 15 deletions.
  1. +2 −2 include/libint2/engine.h
  2. +13 −13 include/libint2/engine.impl.h
@@ -598,10 +598,10 @@ class Engine {
int braket_rank() const { return rank(braket_); }

/// @return the operator
decltype(oper_) oper() const { return oper_; }
Operator oper() const { return oper_; }

/// @return the braket
decltype(braket_) braket() const { return braket_; }
BraKet braket() const { return braket_; }

/// (re)sets operator type to @c new_oper
/// @param[in] new_oper Operator whose integrals will be computed with the next call to Engine::compute()
@@ -1087,13 +1087,13 @@ __libint2_engine_inline void Engine::compute_primdata(Libint_t& primdata, const
/// \note result is stored in the "chemists"/Mulliken form, (tbra1 tbra2 |tket1
/// tket2), i.e. bra and ket are in chemists meaning; result is packed in
/// row-major order.
template <Operator oper, BraKet braket, size_t deriv_order>
template <Operator op, BraKet bk, size_t deriv_order>
__libint2_engine_inline const Engine::target_ptr_vec& Engine::compute2(
const libint2::Shell& tbra1, const libint2::Shell& tbra2,
const libint2::Shell& tket1, const libint2::Shell& tket2,
const ShellPair* tspbra, const ShellPair* tspket) {
assert(oper == oper_ && "Engine::compute2 -- operator mismatch");
assert(braket == braket_ && "Engine::compute2 -- braket mismatch");
assert(op == oper_ && "Engine::compute2 -- operator mismatch");
assert(bk == braket_ && "Engine::compute2 -- braket mismatch");
assert(deriv_order == deriv_order_ &&
"Engine::compute2 -- deriv_order mismatch");
assert(((tspbra == nullptr && tspket == nullptr) || (tspbra != nullptr && tspket != nullptr)) &&
@@ -1118,16 +1118,16 @@ __libint2_engine_inline const Engine::target_ptr_vec& Engine::compute2(
const auto swap_tbra = (tbra1.contr[0].l < tbra2.contr[0].l);
const auto swap_tket = (tket1.contr[0].l < tket2.contr[0].l);
const auto swap_braket =
((braket == BraKet::xx_xx) && (tbra1.contr[0].l + tbra2.contr[0].l >
((braket_ == BraKet::xx_xx) && (tbra1.contr[0].l + tbra2.contr[0].l >
tket1.contr[0].l + tket2.contr[0].l)) ||
braket == BraKet::xx_xs;
braket_ == BraKet::xx_xs;
#else // orca angular momentum ordering
const auto swap_tbra = (tbra1.contr[0].l > tbra2.contr[0].l);
const auto swap_tket = (tket1.contr[0].l > tket2.contr[0].l);
const auto swap_braket =
((braket == BraKet::xx_xx) && (tbra1.contr[0].l + tbra2.contr[0].l <
((braket_ == BraKet::xx_xx) && (tbra1.contr[0].l + tbra2.contr[0].l <
tket1.contr[0].l + tket2.contr[0].l)) ||
braket == BraKet::xx_xs;
braket_ == BraKet::xx_xs;
assert(false && "feature not implemented");
#endif
const auto& bra1 =
@@ -1277,7 +1277,7 @@ __libint2_engine_inline const Engine::target_ptr_vec& Engine::compute2(
const auto mmax = amtot + deriv_order;

if (!skip_core_ints) {
switch (oper) {
switch (oper_) {
case Operator::coulomb: {
const auto& core_eval_ptr =
any_cast<const detail::core_eval_pack_type<Operator::coulomb>&>(core_eval_pack_)
@@ -1356,7 +1356,7 @@ __libint2_engine_inline const Engine::target_ptr_vec& Engine::compute2(
}

if (mmax != 0) {
if (braket == BraKet::xx_xx) {
if (braket_ == BraKet::xx_xx) {
#if LIBINT2_DEFINED(eri, PA_x)
primdata.PA_x[0] = P[0] - A[0];
#endif
@@ -1377,7 +1377,7 @@ __libint2_engine_inline const Engine::target_ptr_vec& Engine::compute2(
#endif
}

if (braket != BraKet::xs_xs) {
if (braket_ != BraKet::xs_xs) {
#if LIBINT2_DEFINED(eri, QC_x)
primdata.QC_x[0] = Q[0] - C[0];
#endif
@@ -1398,7 +1398,7 @@ __libint2_engine_inline const Engine::target_ptr_vec& Engine::compute2(
#endif
}

if (braket == BraKet::xx_xx) {
if (braket_ == BraKet::xx_xx) {
#if LIBINT2_DEFINED(eri, AB_x)
primdata.AB_x[0] = AB[0];
#endif
@@ -1419,7 +1419,7 @@ __libint2_engine_inline const Engine::target_ptr_vec& Engine::compute2(
#endif
}

if (braket != BraKet::xs_xs) {
if (braket_ != BraKet::xs_xs) {
#if LIBINT2_DEFINED(eri, CD_x)
primdata.CD_x[0] = CD[0];
#endif
@@ -1656,7 +1656,7 @@ __libint2_engine_inline const Engine::target_ptr_vec& Engine::compute2(
#endif

size_t buildfnidx;
switch (braket) {
switch (braket_) {
case BraKet::xx_xx:
buildfnidx =
((bra1.contr[0].l * hard_lmax_ + bra2.contr[0].l) * hard_lmax_ +

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