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Large rewrite of Bond and BondList classes, introduced coupling class…
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…, dimension check for Lapack 32bit
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Alexander Wietek committed Jul 15, 2024
1 parent 1f6fec8 commit dd8157d
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Showing 84 changed files with 1,787 additions and 1,417 deletions.
1 change: 1 addition & 0 deletions cmake/sources.cmake
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Expand Up @@ -81,6 +81,7 @@ set(XDIAG_SOURCES
symmetries/group_action/group_action_sublattice.cpp
symmetries/group_action/sublattice_stability.cpp

operators/coupling.cpp
operators/bond.cpp
operators/bondlist.cpp
operators/compiler.cpp
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48 changes: 24 additions & 24 deletions misc/data/kitaev_gamma/lattice-files/honeycomb.8.HeisenbergKitaevGamma.fsl.lat
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Expand Up @@ -37,30 +37,30 @@ HB J 2 5
HB J 6 1
HB J 3 4
HB J 7 0
GENERICKITAEVX K 2 0
GENERICKITAEVX K 6 4
GENERICKITAEVX K 3 1
GENERICKITAEVX K 7 5
GENERICKITAEVY K 0 7
GENERICKITAEVY K 4 3
GENERICKITAEVY K 1 6
GENERICKITAEVY K 5 2
GENERICKITAEVZ K 0 3
GENERICKITAEVZ K 4 7
GENERICKITAEVZ K 1 2
GENERICKITAEVZ K 5 6
GENERICGAMMAX G 2 0
GENERICGAMMAX G 6 4
GENERICGAMMAX G 3 1
GENERICGAMMAX G 7 5
GENERICGAMMAY G 0 7
GENERICGAMMAY G 4 3
GENERICGAMMAY G 1 6
GENERICGAMMAY G 5 2
GENERICGAMMAZ G 0 3
GENERICGAMMAZ G 4 7
GENERICGAMMAZ G 1 2
GENERICGAMMAZ G 5 6
GENERICKITAEVX KX 2 0
GENERICKITAEVX KX 6 4
GENERICKITAEVX KX 3 1
GENERICKITAEVX KX 7 5
GENERICKITAEVY KY 0 7
GENERICKITAEVY KY 4 3
GENERICKITAEVY KY 1 6
GENERICKITAEVY KY 5 2
GENERICKITAEVZ KZ 0 3
GENERICKITAEVZ KZ 4 7
GENERICKITAEVZ KZ 1 2
GENERICKITAEVZ KZ 5 6
GENERICGAMMAX GX 2 0
GENERICGAMMAX GX 6 4
GENERICGAMMAX GX 3 1
GENERICGAMMAX GX 7 5
GENERICGAMMAY GY 0 7
GENERICGAMMAY GY 4 3
GENERICGAMMAY GY 1 6
GENERICGAMMAY GY 5 2
GENERICGAMMAZ GZ 0 3
GENERICGAMMAZ GZ 4 7
GENERICGAMMAZ GZ 1 2
GENERICGAMMAZ GZ 5 6
[SymmetryOps]=8
[S0] 0 1 2 3 4 5 6 7
[S1] 1 0 3 2 5 4 7 6
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4 changes: 2 additions & 2 deletions tests/algorithms/arnoldi/test_arnoldi.cpp
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Expand Up @@ -55,8 +55,8 @@ TEST_CASE("ritz_vecs_arnoldi", "[arnoldi]") {
BondList bonds;

for (int i = 0; i < n_sites; ++i) {
bonds << Bond("HB", "J1", {i, (i + 1) % n_sites});
bonds << Bond("HB", "J2", {i, (i + 2) % n_sites});
bonds += Bond("HB", "J1", {i, (i + 1) % n_sites});
bonds += Bond("HB", "J2", {i, (i + 2) % n_sites});
}
bonds["J1"] = 1;
bonds["J2"] = .5;
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8 changes: 4 additions & 4 deletions tests/algorithms/lanczos/test_lanczos_pro.cpp
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Expand Up @@ -139,8 +139,8 @@ TEST_CASE("lanczos_pro", "[lanczos]") {
std::string lfilename =
XDIAG_DIRECTORY "/misc/data/shastry.16.HB.J.Jd.fsl.toml";
auto lfile = FileToml(lfilename, 'r');
auto bonds = BondList(lfile["Interactions"]);
int n_sites = bonds.n_sites();
auto bonds = lfile["Interactions"].as<BondList>();
int n_sites = 16;
bonds["J"] = 0.63;
bonds["Jd"] = 1.00;
auto group = PermutationGroup(lfile["Symmetries"]);
Expand Down Expand Up @@ -195,8 +195,8 @@ TEST_CASE("lanczos_pro", "[lanczos]") {
std::string lfilename =
XDIAG_DIRECTORY "/misc/data/shastry.20.HB.J.Jd.fsl.toml";
auto lfile = FileToml(lfilename, 'r');
auto bonds = BondList(lfile["Interactions"]);
int n_sites = bonds.n_sites();
auto bonds = lfile["Interactions"].as<BondList>();
int n_sites = 20;
bonds["J"] = 0.63;
bonds["Jd"] = 1.00;
auto group = PermutationGroup(lfile["Symmetries"]);
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18 changes: 9 additions & 9 deletions tests/algorithms/time_evolution/test_time_evolution.cpp
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Expand Up @@ -49,7 +49,7 @@ TEST_CASE("analytic_case_free_particle_1D", "[time_evolution]") try {
auto block = Electron(n_sites, nup, ndn);
BondList bonds;
for (int i = 0; i < n_sites; i++) {
bonds << Bond("HOP", "t", {i, (i + 1) % n_sites});
bonds += Bond("HOP", "t", {i, (i + 1) % n_sites});
}
bonds["t"] = t;
bonds["U"] = 1;
Expand Down Expand Up @@ -141,14 +141,14 @@ TEST_CASE("analytic_case_free_particle_2D", "[time_evolution]") try {
// nearest neighbour hops
int s_up_hop = L * ((i + 1) % L) + j;
int s_dn_hop = L * i + (j + 1) % L;
bonds << Bond("HOP", "t", {s, s_up_hop});
bonds << Bond("HOP", "t", {s, s_dn_hop});
bonds += Bond("HOP", "t", {s, s_up_hop});
bonds += Bond("HOP", "t", {s, s_dn_hop});

// next nearest neighbour hops
int s_across_up = L * ((i + 1) % L) + (j + 1) % L;
int s_across_dn = L * ((L + (i - 1) % L) % L) + (j + 1) % L;
bonds << Bond("HOP", "t1", {s, s_across_up});
bonds << Bond("HOP", "t1", {s, s_across_dn});
bonds += Bond("HOP", "t1", {s, s_across_up});
bonds += Bond("HOP", "t1", {s, s_across_dn});
}
}
bonds["t"] = t;
Expand Down Expand Up @@ -206,10 +206,10 @@ TEST_CASE("tj_complex_timeevo", "[time_evolution]") try {
int site = y * L + x;
int right = y * L + nx;
int top = ny * L + x;
bonds << Bond("HOP", "T", {site, right});
bonds << Bond("TJISING", "J", {site, right});
bonds << Bond("HOP", "T", {site, top});
bonds << Bond("TJISING", "J", {site, top});
bonds += Bond("HOP", "T", {site, right});
bonds += Bond("TJISING", "J", {site, right});
bonds += Bond("HOP", "T", {site, top});
bonds += Bond("TJISING", "J", {site, top});
}
}
bonds["T"] = (std::complex<double>)(1.0 + 0.2i);
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60 changes: 31 additions & 29 deletions tests/blocks/electron/test_electron_matrix.cpp
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Expand Up @@ -53,7 +53,7 @@ TEST_CASE("electron_matrix", "[electron]") {
auto block = Electron(n_sites, n_up, n_dn);

for (int i = 0; i < n_sites; ++i)
bondlist << Bond("HOP", "T", {i, (i + 1) % n_sites});
bondlist += Bond("HOP", "T", {i, (i + 1) % n_sites});
bondlist["T"] = 1.0;
bondlist["U"] = 5.0;
auto H1 = matrix(bondlist, block, block);
Expand Down Expand Up @@ -121,22 +121,24 @@ TEST_CASE("electron_matrix", "[electron]") {

//////////////////////////////////
// Test two site exact solution
bondlist.clear();
bondlist << Bond("HOP", "T", {0, 1});
auto block2 = Electron(2, 1, 1);
for (int i = 0; i < 20; ++i) {
double U = 1.234 * i;
Log("electron_matrix: two-site exact solution test, U={}", U);
bondlist["T"] = 1.0;
bondlist["U"] = U;
double e0_exact = 0.5 * (U - sqrt(U * U + 16));
auto H = matrix(bondlist, block2, block2);
REQUIRE(H.is_hermitian(1e-8));
arma::Col<double> eigs;
arma::eig_sym(eigs, H);
double e0 = eigs(0);
// printf("e0: %f, e0_exact: %f\n", e0, e0_exact);
REQUIRE(close(e0_exact, e0));
{
BondList bondlist;
bondlist += Bond("HOP", "T", {0, 1});
auto block2 = Electron(2, 1, 1);
for (int i = 0; i < 20; ++i) {
double U = 1.234 * i;
Log("electron_matrix: two-site exact solution test, U={}", U);
bondlist["T"] = 1.0;
bondlist["U"] = U;
double e0_exact = 0.5 * (U - sqrt(U * U + 16));
auto H = matrix(bondlist, block2, block2);
REQUIRE(H.is_hermitian(1e-8));
arma::Col<double> eigs;
arma::eig_sym(eigs, H);
double e0 = eigs(0);
// printf("e0: %f, e0_exact: %f\n", e0, e0_exact);
REQUIRE(close(e0_exact, e0));
}
}

///////////////////////////////////////////////////
Expand All @@ -150,10 +152,10 @@ TEST_CASE("electron_matrix", "[electron]") {
// Create single particle matrix
arma::Mat<double> Hs(n_sites, n_sites, arma::fill::zeros);
for (auto bond : bondlist) {
assert(bond.size() == 2);
int s1 = bond.site(0);
int s2 = bond.site(1);
auto name = bond.coupling_name();
REQUIRE(bond.size() == 2);
int s1 = bond[0];
int s2 = bond[1];
auto name = bond.coupling().as<std::string>();
Hs(s1, s2) = -bondlist[name].as<double>();
Hs(s2, s1) = -bondlist[name].as<double>();
}
Expand Down Expand Up @@ -196,11 +198,11 @@ TEST_CASE("electron_matrix", "[electron]") {

// Create single particle matrix for upspins
arma::cx_mat Hs_up(n_sites, n_sites, arma::fill::zeros);
for (auto bond : bondlist.bonds_of_type("HOPUP")) {
for (auto bond : bonds_of_type("HOPUP", bondlist)) {
assert(bond.size() == 2);
int s1 = bond.site(0);
int s2 = bond.site(1);
auto name = bond.coupling_name();
int s1 = bond[0];
int s2 = bond[1];
auto name = bond.coupling().as<std::string>();
Hs_up(s1, s2) = -bondlist[name].as<complex>();
Hs_up(s2, s1) = -conj(bondlist[name].as<complex>());
}
Expand All @@ -209,11 +211,11 @@ TEST_CASE("electron_matrix", "[electron]") {

// Create single particle matrix for dnspins
arma::cx_mat Hs_dn(n_sites, n_sites, arma::fill::zeros);
for (auto bond : bondlist.bonds_of_type("HOPDN")) {
for (auto bond : bonds_of_type("HOPDN", bondlist)) {
assert(bond.size() == 2);
int s1 = bond.site(0);
int s2 = bond.site(1);
auto name = bond.coupling_name();
int s1 = bond[0];
int s2 = bond[1];
auto name = bond.coupling().as<std::string>();
Hs_dn(s1, s2) = -bondlist[name].as<complex>();
Hs_dn(s2, s1) = -conj(bondlist[name].as<complex>());
}
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72 changes: 36 additions & 36 deletions tests/blocks/electron/test_electron_raiselower.cpp
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Expand Up @@ -26,8 +26,8 @@ TEST_CASE("electron_raise_lower", "[electron]") {

for (auto op_i_str : op_strs) {
for (auto op_j_str : op_strs) {
auto op_i = Bond(op_i_str, i);
auto op_j = Bond(op_j_str, j);
auto op_i = Bond(op_i_str, 1.0, i);
auto op_j = Bond(op_j_str, 1.0, j);
auto op_i_m = matrixC(op_i, block);
auto op_j_m = matrixC(op_j, block);
cx_mat anti_comm = op_i_m * op_j_m + op_j_m * op_i_m;
Expand Down Expand Up @@ -61,20 +61,20 @@ TEST_CASE("electron_raise_lower", "[electron]") {

// Check whether NUMBERUP agrees
{
auto bond = Bond("NUMBERUP", i);
auto bond = Bond("NUMBERUP", 1.0, i);
auto m = matrix(bond, block);
auto mi1 = matrix(Bond("CDAGUP", i), block);
auto mi2 = matrix(Bond("CUP", i), block);
auto mi1 = matrix(Bond("CDAGUP", 1.0, i), block);
auto mi2 = matrix(Bond("CUP", 1.0, i), block);
auto mm = mi1 * mi2;
REQUIRE(norm(mm - m) < 1e-12);
}

// Check whether NUMBERDN agrees
{
auto bond = Bond("NUMBERDN", i);
auto bond = Bond("NUMBERDN", 1.0, i);
auto m = matrix(bond, block);
auto mi1 = matrix(Bond("CDAGDN", i), block);
auto mi2 = matrix(Bond("CDN", i), block);
auto mi1 = matrix(Bond("CDAGDN", 1.0, i), block);
auto mi2 = matrix(Bond("CDN", 1.0, i), block);
auto mm = mi1 * mi2;
REQUIRE(norm(mm - m) < 1e-12);
}
Expand All @@ -84,43 +84,43 @@ TEST_CASE("electron_raise_lower", "[electron]") {

// Check whether HOPUP agrees
{
auto bond = Bond("HOPUP", {i, j});
auto bond = Bond("HOPUP", 1.0, {i, j});
auto m = matrix(bond, block);
auto m1 = matrix(Bond("CDAGUP", i), block);
auto m2 = matrix(Bond("CUP", j), block);
auto m3 = matrix(Bond("CDAGUP", j), block);
auto m4 = matrix(Bond("CUP", i), block);
auto m1 = matrix(Bond("CDAGUP", 1.0, i), block);
auto m2 = matrix(Bond("CUP", 1.0, j), block);
auto m3 = matrix(Bond("CDAGUP", 1.0, j), block);
auto m4 = matrix(Bond("CUP", 1.0, i), block);
auto mm = -m1 * m2 - m3 * m4;
REQUIRE(norm(mm - m) < 1e-12);
}

// Check whether HOPDN agrees
{
auto bond = Bond("HOPDN", {i, j});
auto bond = Bond("HOPDN", 1.0, {i, j});
auto m = matrix(bond, block);
auto m1 = matrix(Bond("CDAGDN", i), block);
auto m2 = matrix(Bond("CDN", j), block);
auto m3 = matrix(Bond("CDAGDN", j), block);
auto m4 = matrix(Bond("CDN", i), block);
auto m1 = matrix(Bond("CDAGDN", 1.0, i), block);
auto m2 = matrix(Bond("CDN", 1.0, j), block);
auto m3 = matrix(Bond("CDAGDN", 1.0, j), block);
auto m4 = matrix(Bond("CDN", 1.0, i), block);
auto mm = -m1 * m2 - m3 * m4;
REQUIRE(norm(mm - m) < 1e-12);
}

// Check whether ISING agrees
{
auto bond = Bond("ISING", {i, j});
auto bond = Bond("ISING", 1.0, {i, j});
auto m = matrix(bond, block);

auto mi1 = matrix(Bond("CDAGUP", i), block);
auto mi2 = matrix(Bond("CUP", i), block);
auto mi3 = matrix(Bond("CDAGDN", i), block);
auto mi4 = matrix(Bond("CDN", i), block);
auto mi1 = matrix(Bond("CDAGUP", 1.0, i), block);
auto mi2 = matrix(Bond("CUP", 1.0, i), block);
auto mi3 = matrix(Bond("CDAGDN", 1.0, i), block);
auto mi4 = matrix(Bond("CDN", 1.0, i), block);
auto szi = 0.5 * mi1 * mi2 - 0.5 * mi3 * mi4;

auto mj1 = matrix(Bond("CDAGUP", j), block);
auto mj2 = matrix(Bond("CUP", j), block);
auto mj3 = matrix(Bond("CDAGDN", j), block);
auto mj4 = matrix(Bond("CDN", j), block);
auto mj1 = matrix(Bond("CDAGUP", 1.0, j), block);
auto mj2 = matrix(Bond("CUP", 1.0, j), block);
auto mj3 = matrix(Bond("CDAGDN", 1.0, j), block);
auto mj4 = matrix(Bond("CDN", 1.0, j), block);
auto szj = 0.5 * mj1 * mj2 - 0.5 * mj3 * mj4;

auto mm = szi * szj;
Expand All @@ -129,20 +129,20 @@ TEST_CASE("electron_raise_lower", "[electron]") {

// Check whether EXCHANGE agrees
{
auto bond = Bond("EXCHANGE", {i, j});
auto bond = Bond("EXCHANGE", 1.0, {i, j});
auto m = matrix(bond, block);

auto mi1 = matrix(Bond("CDAGUP", i), block);
auto mi2 = matrix(Bond("CUP", i), block);
auto mi3 = matrix(Bond("CDAGDN", i), block);
auto mi4 = matrix(Bond("CDN", i), block);
auto mi1 = matrix(Bond("CDAGUP", 1.0, i), block);
auto mi2 = matrix(Bond("CUP", 1.0, i), block);
auto mi3 = matrix(Bond("CDAGDN", 1.0, i), block);
auto mi4 = matrix(Bond("CDN", 1.0, i), block);
auto spi = mi1 * mi4;
auto smi = mi3 * mi2;

auto mj1 = matrix(Bond("CDAGUP", j), block);
auto mj2 = matrix(Bond("CUP", j), block);
auto mj3 = matrix(Bond("CDAGDN", j), block);
auto mj4 = matrix(Bond("CDN", j), block);
auto mj1 = matrix(Bond("CDAGUP", 1.0, j), block);
auto mj2 = matrix(Bond("CUP", 1.0, j), block);
auto mj3 = matrix(Bond("CDAGDN", 1.0, j), block);
auto mj4 = matrix(Bond("CDN", 1.0, j), block);
auto spj = mj1 * mj4;
auto smj = mj3 * mj2;

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