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Anthony Scemama 2024-05-25 18:24:40 +02:00
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commit 3ea7fbba52
8 changed files with 44296 additions and 44270 deletions
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Data/benzene.dat
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Data/buckets.pdf
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Data/cucl.dat
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# R CCSD(T) Stochastic CCSD(T) # CuCl dissociation curve
#--------------------------------------------------------- # -----------------------
1.55 -2099.590506349950 -2099.58900041 1.2867E-03 #
1.65 -2099.671184187604 -2099.67111214 1.4130E-03 # ====== ==================== ================ ============
1.75 -2099.720045862965 -2099.72247666 1.8605E-03 # R CCSD(T) Stochastic(1%) Error
1.85 -2099.747811193906 -2099.74783889 1.7384E-03 # ====== ==================== ================ ============
1.95 -2099.761752030920 -2099.76294620 1.5644E-03 1.55 -2099.590506349950 -2099.58900041 1.2867E-03
2.05 -2099.766727898670 -2099.76607775 1.6396E-03 1.65 -2099.671184187604 -2099.67111214 1.4130E-03
2.15 -2099.765956694308 -2099.76889281 2.0352E-03 1.75 -2099.720045862965 -2099.72247666 1.8605E-03
2.25 -2099.761562105614 -2099.76003424 1.4932E-03 1.85 -2099.747811193906 -2099.74783889 1.7384E-03
2.35 -2099.754944906474 -2099.75495657 1.8955E-03 1.95 -2099.761752030920 -2099.76294620 1.5644E-03
2.45 -2099.747028328725 -2099.74878665 1.8202E-03 2.05 -2099.766727898670 -2099.76607775 1.6396E-03
2.55 -2099.738451107727 -2099.73743548 1.6473E-03 2.15 -2099.765956694308 -2099.76889281 2.0352E-03
2.65 -2099.729597826175 -2099.73119406 1.7203E-03 2.25 -2099.761562105614 -2099.76003424 1.4932E-03
2.35 -2099.754944906474 -2099.75495657 1.8955E-03
2.45 -2099.747028328725 -2099.74878665 1.8202E-03
2.55 -2099.738451107727 -2099.73743548 1.6473E-03
2.65 -2099.729597826175 -2099.73119406 1.7203E-03
# ====== ==================== ================ ============

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Data/max_data.dat
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Data/scaling.dat
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# DZ: AMD EPYC # Wall-clock time for benzene, cc-pVDZ
1 266. 0.1015625
2 133.202792882919 0.203125 # AMD EPYC
4 68.3963158130646 0.40625 # ===== ================= ====================
8 35.3168480396271 0.8125 # Cores Seconds Arithmetic intensity
16 17.4276471138000 1.625 # ===== ================= ====================
24 11.5433599948883 1 266.065728473472 0.1015625
28 10.3698871135712 2 133.202792882919 0.203125
32 9.43897294998169 3.25 12.1150507926941 4 68.3963158130646 0.40625
40 8.34011387825012 8 35.3168480396271 0.8125
48 7.40271902084351 16 17.4276471138000 1.625
56 6.72331714630127 24 11.5433599948883
64 6.40971302986145 6.5 28 10.3698871135712
32 9.43897294998169 3.25
40 8.34011387825012
48 7.40271902084351
56 6.72331714630127
64 6.40971302986145 6.5
# ===== ================= ====================
# DZ: ARM Q80 # ARM Q80
1 740.99828964984044 0.109375 # ===== ================= ====================
2 368.10031103389338 0.21875 # Cores Seconds Arithmetic intensity
4 183.47006468195468 0.4375 # ===== ================= ====================
8 92.296218489762396 0.875 1 740.9982896498404 0.109375
16 47.492009534966201 1.75 2 368.1003110338933 0.21875
24 32.694960118737072 2.625 4 183.4700646819546 0.4375
32 25.408835886977613 3.5 8 92.29621848976239 0.875
40 21.404467605985701 4.375 16 47.49200953496620 1.75
48 19.549200831912458 5.25 24 32.69496011873707 2.625
56 18.556575596332550 6.125 # Max 32 25.40883588697761 3.5
64 18.981703117024153 7.0 40 21.40446760598570 4.375
68 21.941064534708858 7.4375 48 19.54920083191245 5.25
72 27.031634503975511 7.87 56 18.55657559633255 6.125 # Max
76 32.015603828709573 8.3125 64 18.98170311702415 7.0
80 39.939096361864358 8.75 68 21.94106453470885 7.4375
72 27.03163450397551 7.87
76 32.01560382870957 8.3125
80 39.93909636186435 8.75
# ===== ================= ====================

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Manuscript/Makefile
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@ -5,4 +5,4 @@ BUILD=build
inkscape --export-type=pdf $< inkscape --export-type=pdf $<
$(BUILD)/$(TEX).pdf: $(TEX).tex $(wildcard *.pdf) $(wildcard *.bib) buckets.pdf $(BUILD)/$(TEX).pdf: $(TEX).tex $(wildcard *.pdf) $(wildcard *.bib) buckets.pdf
latexmk -shell-escape -pdf -outdir=$(BUILD) $(TEX) latexmk -shell-escape -pdf $(TEX)

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Manuscript/stochastic_triples.bib
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@ -549,7 +549,7 @@ swh:1:dir:6d82ae7ac757c78d7720dd89dfa52d7a453d2f68;origin=https://github.com/Qua
year = {2021} year = {2021}
} }
@article{Gaussian.based.James.2017, @article{GaussianBasedJames2017,
author = {James McClain and Qiming Sun and Garnet Kin-Lic Chan and Timothy C. Berkelbach}, author = {James McClain and Qiming Sun and Garnet Kin-Lic Chan and Timothy C. Berkelbach},
doi = {10.1021/acs.jctc.7b00049}, doi = {10.1021/acs.jctc.7b00049},
eprint = {1701.04832v1}, eprint = {1701.04832v1},
@ -577,4 +577,4 @@ swh:1:dir:6d82ae7ac757c78d7720dd89dfa52d7a453d2f68;origin=https://github.com/Qua
issn = {1539-0756}, issn = {1539-0756},
publisher = {American Physical Society}, publisher = {American Physical Society},
doi = {10.1103/RevModPhys.71.1267} doi = {10.1103/RevModPhys.71.1267}
} }

5
Manuscript/stochastic_triples.tex
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@ -120,7 +120,7 @@ that were previously computationally prohibitive.
Coupled cluster (CC) theory is an accurate quantum mechanical approach widely used in computational chemistry to describe the electronic structure of atoms and molecules.\cite{Cizek_1966,Cizek_1969,Paldus_1992} Coupled cluster (CC) theory is an accurate quantum mechanical approach widely used in computational chemistry to describe the electronic structure of atoms and molecules.\cite{Cizek_1966,Cizek_1969,Paldus_1992}
In recent years, CC theories for both ground state and excited states In recent years, CC theories for both ground state and excited states
have received considerable attention in the context of material have received considerable attention in the context of material
science due to its good balance between accuracy and computational cost.\cite{APeriodicEquaGallo2021,Gaussian.based.James.2017} science due to its good balance between accuracy and computational cost.\cite{APeriodicEquaGallo2021,GaussianBasedJames2017}
CC offers a systematic and rigorous framework for accurate predictions of molecular properties and reactions by accounting for electron correlation effects beyond the mean-field approximation. CC offers a systematic and rigorous framework for accurate predictions of molecular properties and reactions by accounting for electron correlation effects beyond the mean-field approximation.
The CC framework starts with a parameterized wave function, typically referred to as the CC wave function, which is expressed as an exponential series of particle-hole excitation operators acting on a reference state: The CC framework starts with a parameterized wave function, typically referred to as the CC wave function, which is expressed as an exponential series of particle-hole excitation operators acting on a reference state:
\begin{equation} \begin{equation}
@ -527,8 +527,7 @@ under allocations p18005 and p22001.%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section*{Data availability statement} \section*{Data availability statement}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The data that supports the findings of this study are available within The data used to produce all the plots is available at \url{https://zenodo.org/doi/10.5281/zenodo.11302501}.
the article and its supplementary material.
%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%
\bibliography{stochastic_triples} \bibliography{stochastic_triples}