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Merged
Duumbo merged 7 commits into from
May 15, 2025
Merged

Parallelisation and GeneralParameterMap #4

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bc67c18
WIP
Apr 7, 2025
bc7b771
(feat) General parameter map (untested)
Apr 8, 2025
e6eda19
(fix) Compilations errors in tests.
Apr 8, 2025
b95d600
(feat) General parameter map (tested for N=2), works until nparams = 3
Apr 20, 2025
1e55bff
(fix) Any number of sites possible
Apr 22, 2025
1d87061
(feat) Parallel initial impl. Works for 1, 4, 8 threads only, somehow
May 8, 2025
e0656dc
(fix) Use after free fixed
May 9, 2025
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7 changes: 7 additions & 0 deletions Cargo.lock
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3 changes: 3 additions & 0 deletions Cargo.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -28,13 +28,16 @@ intel-mkl-src = {version = "0.8.1", features = ["mkl-dynamic-lp64-iomp"]}
#openblas-src = "0.10.8"
# For python interface
pyo3 = {version = "0.21.2", features = ["extension-module"], optional = true}
# Parallelism
rayon = "1.10.0"
# Mersenne Twister
rand_mt = {version = "4.2.2", features = ["rand_core"]}
# Progress bar
indicatif = "0.17.8"
# Colored terminal text
colored = "3.0.0"
# Selectively move into closure
closure = "0.3.0"

[dependencies.rand]
version = "0.8.5"
Expand Down
18 changes: 10 additions & 8 deletions src/bin/boboche2000.rs
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Expand Up @@ -84,26 +84,28 @@ fn main() {
hopping_bitmask: &bitmask,
clean_update_frequency: CLEAN_UPDATE_FREQUENCY,
nmcwarmup: NMCWARMUP,
nwarmupchains: 1,
nmcsample: NMCSAMP,
tolerance_sherman_morrison: TOLERENCE_SHERMAN_MORRISSON,
tolerance_singularity: TOLERANCE_SINGULARITY,
pair_wavefunction: false,
_opt_iter: 0,
};
log_system_parameters(&sys);

let mut otilde: Vec<f64> = vec![0.0; (NFIJ + NVIJ + NGI) * NMCSAMP];
let mut expvalo: Vec<f64> = vec![0.0; NFIJ + NVIJ + NGI];
let mut expval_ho: Vec<f64> = vec![0.0; NFIJ + NVIJ + NGI];
let mut visited: Vec<usize> = vec![0; NMCSAMP];
let otilde: Vec<f64> = vec![0.0; (NFIJ + NVIJ + NGI) * NMCSAMP];
let expvalo: Vec<f64> = vec![0.0; NFIJ + NVIJ + NGI];
let expval_ho: Vec<f64> = vec![0.0; NFIJ + NVIJ + NGI];
let visited: Vec<usize> = vec![0; NMCSAMP];
let mut der = DerivativeOperator {
o_tilde: &mut otilde,
expval_o: &mut expvalo,
ho: &mut expval_ho,
o_tilde: otilde.into_boxed_slice(),
expval_o: expvalo.into_boxed_slice(),
ho: expval_ho.into_boxed_slice(),
n: (NFIJ + NVIJ + NGI) as i32,
nsamp: NMCSAMP as f64,
nsamp_int: 1,
mu: -1,
visited: &mut visited,
visited: visited.into_boxed_slice(),
pfaff_off: NGI + NVIJ,
jas_off: NGI,
epsilon: 0.0,
Expand Down
23 changes: 13 additions & 10 deletions src/bin/dvmc_fastupdate.rs
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Expand Up @@ -19,6 +19,7 @@ const NELEC: usize = SIZE;
const NMCSAMP: usize = 10_000;
const NBOOTSTRAP: usize = 1;
const NMCWARMUP: usize = 1000;
const NWARMUPCHAINS: usize = 1;
const MCSAMPLE_INTERVAL: usize = 1;
const _NTHREADS: usize = 6;
const CLEAN_UPDATE_FREQUENCY: usize = 2;
Expand Down Expand Up @@ -160,10 +161,12 @@ fn main() {
nmcsample: NMCSAMP,
nbootstrap: NBOOTSTRAP,
nmcwarmup: NMCWARMUP,
nwarmupchains: NWARMUPCHAINS,
mcsample_interval: MCSAMPLE_INTERVAL,
tolerance_sherman_morrison: TOLERENCE_SHERMAN_MORRISSON,
tolerance_singularity: TOLERENCE_SINGULARITY,
pair_wavefunction: false,
_opt_iter: 0,
};

let mut rng = Mt64::new(SEED);
Expand Down Expand Up @@ -270,19 +273,19 @@ fn main() {
tmp
};

let mut otilde: Vec<f64> = vec![0.0; (NFIJ + NVIJ + NGI) * NMCSAMP];
let mut expvalo: Vec<f64> = vec![0.0; NFIJ + NVIJ + NGI];
let mut expval_ho: Vec<f64> = vec![0.0; NFIJ + NVIJ + NGI];
let mut visited: Vec<usize> = vec![0; NMCSAMP];
let otilde: Vec<f64> = vec![0.0; (NFIJ + NVIJ + NGI) * NMCSAMP];
let expvalo: Vec<f64> = vec![0.0; NFIJ + NVIJ + NGI];
let expval_ho: Vec<f64> = vec![0.0; NFIJ + NVIJ + NGI];
let visited: Vec<usize> = vec![0; NMCSAMP];
let mut derivative = DerivativeOperator {
o_tilde: &mut otilde,
expval_o: &mut expvalo,
ho: &mut expval_ho,
o_tilde: otilde.into_boxed_slice(),
expval_o: expvalo.into_boxed_slice(),
ho: expval_ho.into_boxed_slice(),
n: (NFIJ + NVIJ + NGI) as i32,
nsamp: NMCSAMP as f64,
nsamp_int: MCSAMPLE_INTERVAL,
mu: -1,
visited: &mut visited,
visited: visited.into_boxed_slice(),
pfaff_off: NGI + NVIJ,
jas_off: NGI,
epsilon: EPSILON_SPREAD,
Expand Down Expand Up @@ -320,8 +323,8 @@ fn main() {
unsafe {
let incx = 1;
let incy = 1;
daxpy(derivative.n, -mean_energy, derivative.expval_o, incx, derivative.ho, incy);
dcopy(derivative.n, derivative.ho, incx, &mut b, incy);
daxpy(derivative.n, -mean_energy, &derivative.expval_o, incx, &mut derivative.ho, incy);
dcopy(derivative.n, &derivative.ho, incx, &mut b, incy);
}
spread_eigenvalues(&mut derivative);
exact_overlap_inverse(&derivative, &mut b, EPSILON_CG, NPARAMS as i32, PARAMTHRESHOLD);
Expand Down
46 changes: 25 additions & 21 deletions src/bin/dvmc_pairwf.rs
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Expand Up @@ -19,6 +19,7 @@ const NELEC: usize = SIZE;
const NMCSAMP: usize = 500;
const NBOOTSTRAP: usize = 1;
const NMCWARMUP: usize = 1000;
const NWARMUPCHAINS: usize = 1;
const MCSAMPLE_INTERVAL: usize = 1;
const _NTHREADS: usize = 1;
const CLEAN_UPDATE_FREQUENCY: usize = 32;
Expand Down Expand Up @@ -87,7 +88,7 @@ fn _save_otilde(fp: &mut File, der: &DerivativeOperator) {
let mut c = vec![0.0; (der.n * der.n) as usize];
println!("dim = {}", der.n * der.n);
unsafe {
dgemm(b"N"[0], b"T"[0], der.n, der.n, der.mu, 1.0, der.o_tilde, der.n, der.o_tilde, der.n, 0.0, &mut c, der.n);
dgemm(b"N"[0], b"T"[0], der.n, der.n, der.mu, 1.0, &der.o_tilde, der.n, &der.o_tilde, der.n, 0.0, &mut c, der.n);
}
let mut outstr = "".to_owned();
outstr.push_str(&format!("<O_kO_m> = "));
Expand Down Expand Up @@ -192,7 +193,7 @@ fn main() {
// Initialize logger
env_logger::init();
let bitmask = generate_bitmask(&HOPPINGS, SIZE);
let system_params = SysParams {
let mut system_params = SysParams {
size: SIZE,
nelec: NELEC,
array_size: (SIZE + 7) / 8,
Expand All @@ -207,10 +208,12 @@ fn main() {
nmcsample: NMCSAMP,
nbootstrap: NBOOTSTRAP,
nmcwarmup: NMCWARMUP,
nwarmupchains: NWARMUPCHAINS,
mcsample_interval: MCSAMPLE_INTERVAL,
tolerance_sherman_morrison: TOLERENCE_SHERMAN_MORRISSON,
tolerance_singularity: TOLERENCE_SINGULARITY,
pair_wavefunction: true,
_opt_iter: 0,
};

let mut rng = Mt64::new(SEED);
Expand Down Expand Up @@ -253,42 +256,42 @@ fn main() {
tmp
};

let mut otilde: Vec<f64> = vec![0.0; (4*NFIJ + NVIJ + NGI) * (NMCSAMP + 1)];
let mut work_otilde: Vec<f64> = vec![0.0; (NFIJ + NVIJ + NGI) * (NMCSAMP + 1)];
let mut expvalo: Vec<f64> = vec![0.0; 4*NFIJ + NVIJ + NGI];
let mut work_expvalo: Vec<f64> = vec![0.0; NFIJ + NVIJ + NGI];
let mut expval_ho: Vec<f64> = vec![0.0; 4*NFIJ + NVIJ + NGI];
let mut work_expval_ho: Vec<f64> = vec![0.0; NFIJ + NVIJ + NGI];
let mut visited: Vec<usize> = vec![0; NMCSAMP + 1];
let mut work_visited: Vec<usize> = vec![0; NMCSAMP + 1];
let otilde: Vec<f64> = vec![0.0; (4*NFIJ + NVIJ + NGI) * (NMCSAMP + 1)];
let work_otilde: Vec<f64> = vec![0.0; (NFIJ + NVIJ + NGI) * (NMCSAMP + 1)];
let expvalo: Vec<f64> = vec![0.0; 4*NFIJ + NVIJ + NGI];
let work_expvalo: Vec<f64> = vec![0.0; NFIJ + NVIJ + NGI];
let expval_ho: Vec<f64> = vec![0.0; 4*NFIJ + NVIJ + NGI];
let work_expval_ho: Vec<f64> = vec![0.0; NFIJ + NVIJ + NGI];
let visited: Vec<usize> = vec![0; NMCSAMP + 1];
let work_visited: Vec<usize> = vec![0; NMCSAMP + 1];
let mut derivative = DerivativeOperator {
o_tilde: &mut otilde,
expval_o: &mut expvalo,
ho: &mut expval_ho,
o_tilde: otilde.into_boxed_slice(),
expval_o: expvalo.into_boxed_slice(),
ho: expval_ho.into_boxed_slice(),
n: (4*NFIJ + NVIJ + NGI) as i32,
nsamp: match COMPUTE_ENERGY_METHOD {
EnergyComputationMethod::ExactSum => 1.0,
EnergyComputationMethod::MonteCarlo => NMCSAMP as f64,
},
nsamp_int: MCSAMPLE_INTERVAL,
mu: -1,
visited: &mut visited,
visited: visited.into_boxed_slice(),
pfaff_off: NGI + NVIJ,
jas_off: NGI,
epsilon: EPSILON_SHIFT,
};
let mut work_derivative = DerivativeOperator {
o_tilde: &mut work_otilde,
expval_o: &mut work_expvalo,
ho: &mut work_expval_ho,
o_tilde: work_otilde.into_boxed_slice(),
expval_o: work_expvalo.into_boxed_slice(),
ho: work_expval_ho.into_boxed_slice(),
n: (NFIJ + NVIJ + NGI) as i32,
nsamp: match COMPUTE_ENERGY_METHOD {
EnergyComputationMethod::ExactSum => 1.0,
EnergyComputationMethod::MonteCarlo => NMCSAMP as f64,
},
nsamp_int: MCSAMPLE_INTERVAL,
mu: -1,
visited: &mut work_visited,
visited: work_visited.into_boxed_slice(),
pfaff_off: NGI + NVIJ,
jas_off: NGI,
epsilon: EPSILON_SHIFT,
Expand All @@ -305,6 +308,7 @@ fn main() {
.progress_chars("##-"));

for opt_iter in 0..NOPTITER {
system_params._opt_iter = opt_iter;
let (mean_energy, accumulated_states, deltae, correlation_time) = {
match COMPUTE_ENERGY_METHOD {
EnergyComputationMethod::MonteCarlo => compute_mean_energy(&mut rng, state, &parameters, &system_params, &mut derivative),
Expand Down Expand Up @@ -347,8 +351,8 @@ fn main() {
unsafe {
let incx = 1;
let incy = 1;
daxpy(work_derivative.n, -mean_energy, work_derivative.expval_o, incx, work_derivative.ho, incy);
dcopy(work_derivative.n, work_derivative.ho, incx, &mut b, incy);
daxpy(work_derivative.n, -mean_energy, &work_derivative.expval_o, incx, &mut work_derivative.ho, incy);
dcopy(work_derivative.n, &work_derivative.ho, incx, &mut b, incy);
}
//save_otilde(&mut der_fp, &derivative);
//save_otilde(&mut wder_fp, &work_derivative);
Expand Down Expand Up @@ -463,5 +467,5 @@ fn main() {
opt_progress_bar.inc(1);
opt_progress_bar.set_message(format!("Changed parameters by norm: {:+>.05e} Current energy: {:+>.05e}", opt_delta, mean_energy));
}
opt_progress_bar.finish()
opt_progress_bar.finish();
}
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