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Work on generic constraints, added templates over constraint type
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David Williams-Young committed Sep 11, 2023
1 parent e80b9d2 commit 3bbd61b
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Showing 4 changed files with 77 additions and 79 deletions.
11 changes: 6 additions & 5 deletions include/macis/asci/determinant_search.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -281,7 +281,8 @@ asci_contrib_container<wfn_t<N>> asci_contributions_constraint(

const double h_el_tol = asci_settings.h_el_tol;
const auto& [C, B, C_min] = con;
wfn_t<N> O = full_mask<N>(norb);
wfn_constraint<N/2> alpha_con{ wfn_traits::alpha_string(C), wfn_traits::alpha_string(B), C_min};
//wfn_t<N> O = full_mask<N>(norb);

// Loop over unique alpha strings
for(size_t i_alpha = 0; i_alpha < nuniq_alpha; ++i_alpha) {
Expand All @@ -296,7 +297,7 @@ asci_contrib_container<wfn_t<N>> asci_contributions_constraint(
const auto& occ_beta = bcd.occ_beta;
const auto& orb_ens_alpha = bcd.orb_ens_alpha;
generate_constraint_singles_contributions_ss(
coeff, det|beta, C, O, B, occ_alpha, occ_beta,
coeff, det|beta, alpha_con, occ_alpha, occ_beta,
orb_ens_alpha.data(), T_pq, norb, G_red, norb, V_red, norb,
h_el_tol, h_diag, E_ASCI, ham_gen, asci_pairs);
}
Expand All @@ -309,7 +310,7 @@ asci_contrib_container<wfn_t<N>> asci_contributions_constraint(
const auto& occ_beta = bcd.occ_beta;
const auto& orb_ens_alpha = bcd.orb_ens_alpha;
generate_constraint_doubles_contributions_ss(
coeff, det|beta, C, O, B, occ_alpha, occ_beta,
coeff, det|beta, alpha_con, occ_alpha, occ_beta,
orb_ens_alpha.data(), G_pqrs, norb, h_el_tol, h_diag, E_ASCI,
ham_gen, asci_pairs);
}
Expand All @@ -324,14 +325,14 @@ asci_contrib_container<wfn_t<N>> asci_contributions_constraint(
const auto& orb_ens_alpha = bcd.orb_ens_alpha;
const auto& orb_ens_beta = bcd.orb_ens_beta;
generate_constraint_doubles_contributions_os(
coeff, det|beta, C, O, B, occ_alpha, occ_beta, vir_beta,
coeff, det|beta, alpha_con, occ_alpha, occ_beta, vir_beta,
orb_ens_alpha.data(), orb_ens_beta.data(), V_pqrs, norb, h_el_tol,
h_diag, E_ASCI, ham_gen, asci_pairs);
}

// If the alpha determinant satisfies the constraint,
// append BB and BBBB excitations
if(satisfies_constraint(det, C, C_min)) {
if(satisfies_constraint(det, con)) {
for(const auto& bcd : uad[i_alpha].bcd) {
const auto& beta = bcd.beta_string;
const auto& coeff = bcd.coeff;
Expand Down
112 changes: 48 additions & 64 deletions include/macis/asci/mask_constraints.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -22,47 +22,20 @@ struct wfn_constraint {
};

template <size_t N>
auto make_triplet(unsigned i, unsigned j, unsigned k) {
wfn_constraint<N> con;

con.C = 0;
con.C.flip(i).flip(j).flip(k);
con.B = 1;
con.B <<= k;
con.B = con.B.to_ullong() - 1;
con.C_min = k;

return con;
}

template <size_t N>
auto make_quad(unsigned i, unsigned j, unsigned k, unsigned l) {
wfn_constraint<N> con;

con.C = 0;
con.C.flip(i).flip(j).flip(k).flip(l);
con.B = 1;
con.B <<= l;
con.B = con.B.to_ullong() - 1;
con.C_min = l;

return con;
}

template <size_t N>
bool satisfies_constraint(wfn_t<N> det, wfn_t<N> C, unsigned C_min) {
bool satisfies_constraint(wfn_t<N> det, wfn_constraint<N> constraint) {
auto C = constraint.C; auto C_min = constraint.C_min;
return (det & C).count() == C.count() and ((det ^ C) >> C_min).count() == 0;
}

template <size_t N>
auto generate_constraint_single_excitations(wfn_t<N> det, wfn_t<N> C,
wfn_t<N> O_mask, wfn_t<N> B) {
auto generate_constraint_single_excitations(wfn_t<N> det, wfn_constraint<N> constraint) {
const auto C = constraint.C; const auto B = constraint.B;
if((det & C).count() <
(C.count() - 1)) // need to have at most one different from the constraint
return std::make_pair(wfn_t<N>(0), wfn_t<N>(0));

auto o = det ^ C;
auto v = (~det) & O_mask & B;
auto v = (~det) & B;

if((o & C).count() ==
1) { // don't have to change this necessarily, but more clear without >=
Expand All @@ -78,15 +51,15 @@ auto generate_constraint_single_excitations(wfn_t<N> det, wfn_t<N> C,
}

template <size_t N>
auto generate_constraint_double_excitations(wfn_t<N> det, wfn_t<N> C,
wfn_t<N> O_mask, wfn_t<N> B) {
auto generate_constraint_double_excitations(wfn_t<N> det, wfn_constraint<N> constraint) {
const auto C = constraint.C; const auto B = constraint.B;
// Occ/Vir pairs to generate excitations
std::vector<wfn_t<N>> O, V;

if((det & C) == 0) return std::make_tuple(O, V);

auto o = det ^ C;
auto v = (~det) & O_mask & B;
auto v = (~det) & B;

if((o & C).count() >= 3) return std::make_tuple(O, V);

Expand Down Expand Up @@ -130,9 +103,9 @@ auto generate_constraint_double_excitations(wfn_t<N> det, wfn_t<N> C,
}

template <size_t N>
void generate_constraint_singles(wfn_t<N> det, wfn_t<N> T, wfn_t<N> O_mask,
wfn_t<N> B, std::vector<wfn_t<N>>& t_singles) {
auto [o, v] = generate_constraint_single_excitations(det, T, O_mask, B);
void generate_constraint_singles(wfn_t<N> det, wfn_constraint<N> constraint,
std::vector<wfn_t<N>>& t_singles) {
auto [o, v] = generate_constraint_single_excitations(det, constraint);
const auto oc = o.count();
const auto vc = v.count();
if(!oc or !vc) return;
Expand All @@ -156,9 +129,9 @@ unsigned count_constraint_singles(Args&&... args) {
}

template <size_t N>
void generate_constraint_doubles(wfn_t<N> det, wfn_t<N> T, wfn_t<N> O_mask,
wfn_t<N> B, std::vector<wfn_t<N>>& t_doubles) {
auto [O, V] = generate_constraint_double_excitations(det, T, O_mask, B);
void generate_constraint_doubles(wfn_t<N> det, wfn_constraint<N> constraint,
std::vector<wfn_t<N>>& t_doubles) {
auto [O, V] = generate_constraint_double_excitations(det, constraint);

t_doubles.clear();
for(auto ij : O) {
Expand All @@ -172,16 +145,15 @@ void generate_constraint_doubles(wfn_t<N> det, wfn_t<N> T, wfn_t<N> O_mask,
/**
* @param[in] det Input root determinant
* @param[in] T Triplet constraint mask
* @param[in] O Overfill mask (full mask 0 -> norb)
* @param[in] B B mask (?)
*/
template <size_t N>
unsigned count_constraint_doubles(wfn_t<N> det, wfn_t<N> C, wfn_t<N> O,
wfn_t<N> B) {
unsigned count_constraint_doubles(wfn_t<N> det, wfn_constraint<N> constraint) {
const auto C = constraint.C; const auto B = constraint.B;
if((det & C) == 0) return 0;

auto o = det ^ C;
auto v = (~det) & O & B;
auto v = (~det) & B;

if((o & C).count() >= 3) return 0;

Expand Down Expand Up @@ -223,34 +195,32 @@ unsigned count_constraint_doubles(wfn_t<N> det, wfn_t<N> C, wfn_t<N> O,

template <size_t N, typename... Args>
size_t constraint_histogram(wfn_t<N> det, size_t n_os_singles,
size_t n_os_doubles, wfn_t<N> T, wfn_t<N> O_mask,
wfn_t<N> B) {
auto ns = count_constraint_singles(det, T, O_mask, B);
auto nd = count_constraint_doubles(det, T, O_mask, B);
size_t n_os_doubles, wfn_constraint<N> constraint){
auto ns = count_constraint_singles(det, constraint);
auto nd = count_constraint_doubles(det, constraint);

size_t ndet = 0;
ndet += ns; // AA
ndet += nd; // AAAA
ndet += ns * n_os_singles; // AABB
auto T_min = ffs(T) - 1;
if(satisfies_constraint(det, T, T_min)) {
if(satisfies_constraint(det, constraint)) {
ndet += n_os_singles + n_os_doubles + 1; // BB + BBBB + No Excitations
}

return ndet;
}

template <typename WfnType>
template <typename WfnType, typename ConType>
void generate_constraint_singles_contributions_ss(
double coeff, WfnType det, WfnType T, WfnType O, WfnType B,
double coeff, WfnType det, ConType constraint,
const std::vector<uint32_t>& occ_same,
const std::vector<uint32_t>& occ_othr, const double* eps,
const double* T_pq, const size_t LDT, const double* G_kpq, const size_t LDG,
const double* V_kpq, const size_t LDV, double h_el_tol, double root_diag,
double E0, HamiltonianGeneratorBase<double>& ham_gen,
asci_contrib_container<WfnType>& asci_contributions) {
using wfn_traits = wavefunction_traits<WfnType>;
auto [o, v] = generate_constraint_single_excitations(wfn_traits::alpha_string(det), wfn_traits::alpha_string(T), wfn_traits::alpha_string(O), wfn_traits::alpha_string(B));
auto [o, v] = generate_constraint_single_excitations(wfn_traits::alpha_string(det), constraint);
const auto no = o.count();
const auto nv = v.count();
if(!no or !nv) return;
Expand Down Expand Up @@ -291,17 +261,17 @@ void generate_constraint_singles_contributions_ss(
}
}

template <typename WfnType>
template <typename WfnType, typename ConType>
void generate_constraint_doubles_contributions_ss(
double coeff, WfnType det, WfnType T, WfnType O_mask, WfnType B,
double coeff, WfnType det, ConType constraint,
const std::vector<uint32_t>& occ_same,
const std::vector<uint32_t>& occ_othr, const double* eps, const double* G,
const size_t LDG, double h_el_tol, double root_diag, double E0,
HamiltonianGeneratorBase<double>& ham_gen,
asci_contrib_container<WfnType>& asci_contributions) {
using wfn_traits = wavefunction_traits<WfnType>;
using spin_wfn_traits = wavefunction_traits<spin_wfn_t<WfnType>>;
auto [O, V] = generate_constraint_double_excitations(wfn_traits::alpha_string(det), wfn_traits::alpha_string(T), wfn_traits::alpha_string(O_mask), wfn_traits::alpha_string(B));
auto [O, V] = generate_constraint_double_excitations(wfn_traits::alpha_string(det), constraint);
const auto no_pairs = O.size();
const auto nv_pairs = V.size();
if(!no_pairs or !nv_pairs) return;
Expand Down Expand Up @@ -346,9 +316,9 @@ void generate_constraint_doubles_contributions_ss(
}
}

template <typename WfnType>
template <typename WfnType, typename ConType>
void generate_constraint_doubles_contributions_os(
double coeff, WfnType det, WfnType T, WfnType O, WfnType B,
double coeff, WfnType det, ConType constraint,
const std::vector<uint32_t>& occ_same,
const std::vector<uint32_t>& occ_othr,
const std::vector<uint32_t>& vir_othr, const double* eps_same,
Expand All @@ -357,7 +327,7 @@ void generate_constraint_doubles_contributions_os(
asci_contrib_container<WfnType>& asci_contributions) {
using wfn_traits = wavefunction_traits<WfnType>;
// Generate Single Excitations that Satisfy the Constraint
auto [o, v] = generate_constraint_single_excitations(wfn_traits::alpha_string(det), wfn_traits::alpha_string(T), wfn_traits::alpha_string(O), wfn_traits::alpha_string(B));
auto [o, v] = generate_constraint_single_excitations(wfn_traits::alpha_string(det), constraint);
const auto no = o.count();
const auto nv = v.count();
if(!no or !nv) return;
Expand Down Expand Up @@ -488,6 +458,21 @@ auto dist_triplets_histogram(size_t norb, size_t ns_othr, size_t nd_othr,
}
#endif


template <size_t N>
auto make_triplet(unsigned i, unsigned j, unsigned k) {
wfn_constraint<N> con;

con.C = 0;
con.C.flip(i).flip(j).flip(k);
con.B = 1;
con.B <<= k;
con.B = con.B.to_ullong() - 1;
con.C_min = k;

return con;
}

#ifdef MACIS_ENABLE_MPI
template <size_t N>
auto dist_constraint_general(size_t nlevels, size_t norb, size_t ns_othr,
Expand All @@ -497,7 +482,7 @@ auto dist_constraint_general(size_t nlevels, size_t norb, size_t ns_othr,
auto world_rank = comm_rank(comm);
auto world_size = comm_size(comm);

wfn_t<N> O = full_mask<N>(norb);
//wfn_t<N> O = full_mask<N>(norb);

// Global workloads
std::vector<size_t> workloads(world_size, 0);
Expand All @@ -514,7 +499,7 @@ auto dist_constraint_general(size_t nlevels, size_t norb, size_t ns_othr,

size_t nw = 0;
for(const auto& alpha : unique_alpha) {
nw += constraint_histogram(alpha, ns_othr, nd_othr, T, O, B);
nw += constraint_histogram(alpha, ns_othr, nd_othr, constraint);
}
if(nw) constraint_sizes.emplace_back(constraint, nw);
total_work += nw;
Expand Down Expand Up @@ -553,8 +538,7 @@ auto dist_constraint_general(size_t nlevels, size_t norb, size_t ns_othr,
size_t nw = 0;

for(const auto& alpha : unique_alpha) {
nw += constraint_histogram(alpha, ns_othr, nd_othr, c_next.C, O,
c_next.B);
nw += constraint_histogram(alpha, ns_othr, nd_othr, c_next);
}
if(nw) constraint_sizes.emplace_back(c_next, nw);
total_work += nw;
Expand Down
10 changes: 5 additions & 5 deletions include/macis/asci/pt2.hpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -131,7 +131,7 @@ double asci_pt2_constraint(
//std::cout << std::distance(&constraints[0], &con) << "/" << constraints.size() << std::endl;
const double h_el_tol = 1e-16;
const auto& [C, B, C_min] = con;
wfn_t<N> O = full_mask<N>(norb);
wfn_constraint<N/2> alpha_con{ wfn_traits::alpha_string(C), wfn_traits::alpha_string(B), C_min};

// Loop over unique alpha strings
for(size_t i_alpha = 0; i_alpha < nuniq_alpha; ++i_alpha) {
Expand All @@ -146,7 +146,7 @@ double asci_pt2_constraint(
const auto& occ_beta = bcd.occ_beta;
const auto& orb_ens_alpha = bcd.orb_ens_alpha;
generate_constraint_singles_contributions_ss(
coeff, det|beta, C, O, B, occ_alpha, occ_beta,
coeff, det|beta, alpha_con, occ_alpha, occ_beta,
orb_ens_alpha.data(), T_pq, norb, G_red, norb, V_red, norb,
h_el_tol, h_diag, E_ASCI, ham_gen, asci_pairs);
}
Expand All @@ -159,7 +159,7 @@ double asci_pt2_constraint(
const auto& occ_beta = bcd.occ_beta;
const auto& orb_ens_alpha = bcd.orb_ens_alpha;
generate_constraint_doubles_contributions_ss(
coeff, det|beta, C, O, B, occ_alpha, occ_beta,
coeff, det|beta, alpha_con, occ_alpha, occ_beta,
orb_ens_alpha.data(), G_pqrs, norb, h_el_tol, h_diag, E_ASCI,
ham_gen, asci_pairs);
}
Expand All @@ -174,14 +174,14 @@ double asci_pt2_constraint(
const auto& orb_ens_alpha = bcd.orb_ens_alpha;
const auto& orb_ens_beta = bcd.orb_ens_beta;
generate_constraint_doubles_contributions_os(
coeff, det|beta, C, O, B, occ_alpha, occ_beta, vir_beta,
coeff, det|beta, alpha_con, occ_alpha, occ_beta, vir_beta,
orb_ens_alpha.data(), orb_ens_beta.data(), V_pqrs, norb, h_el_tol,
h_diag, E_ASCI, ham_gen, asci_pairs);
}

// If the alpha determinant satisfies the constraint,
// append BB and BBBB excitations
if(satisfies_constraint(det, C, C_min)) {
if(satisfies_constraint(det, con)) {
for(const auto& bcd : uad[i_alpha].bcd) {
const auto& beta = bcd.beta_string;
const auto& coeff = bcd.coeff;
Expand Down
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