TDCI is a High-performance Configuration Interaction program written in Rust.
Will implement time-propagation in future!
Psi4 Download installer and install according to instructions.
curl --proto '=https' --tlsv1.2 -sSf https://sh.rustup.rs | sh
rustup default nightly
export RUSTFLAGS="-C target-cpu=native" or export RUSTFLAGS="-C target-feature=+avx2"
cargo build --release
export RAYON_NUM_THREADS="6"
export LD_LIBRARY_PATH=$HOME/psi4conda/lib/
export KMP_DUPLICATE_LIB_OK=TRUE
Against Psi4Numpy
Oxygen cc-pVDZ [3s2p1d] → 14 function. CISD
CPU(s): 6
AMD Ryzen 5 1600 (6) @ 3.775GHz
Total Generated States :2221
| Our Code | Psi4Numpy | |
|---|---|---|
| Configuration Generation Time | 250 µs | 4 ms |
| Matrix Building Time | 35 ms | 15 s |
CPU(s): 48
Intel(R) Xeon(R) CPU E5-2650 v4 @ 2.20GHz
| Basis Set | Determinants | Transformation Time | Matrix Build Time |
|---|---|---|---|
| cc-pVDZ | 12636 | 103.6 ms | 371.3 ms |
| aug-cc-pVDZ | 45361 | 1.153 s | 9.635 s |
| cc-pVTZ | 98316 | 4.747 s | 48.83 s |
| Basis Set | Determinants | Transformation Time | Matrix Build Time |
|---|---|---|---|
| cc-pVDZ | 20161 | 233.8 ms | 911.93 ms |
| aug-cc-pVDZ | 70876 | 2.46 s | 26.33 s |
| cc-pVTZ | 157116 | 10.99 s | 137.85 s |