WeiNote

yyrcd

web

TA

pl

2020

May 15

New Loss Function

\[\mathrm{loss_1}=\frac{1}{N_{mo}} \sum\left(Y_{i}-\hat{Y}_{i}\right)^{2}+\frac{1}{N_{mo} - 1} \sum\left(GAP_{i}-\hat{GAP}_{i}\right)^{2} \\ \\ \mathrm{loss_{batch}}=\mathrm{(loss_{1..n}).mean} \]

2020

Feb 18

2020

Feb 10

2020

Jan 16

2020

Jan 10

Huge Wrong interpretation: MO是由AO线性组合来的 而不是对AO进行correction,无脑sort就能相互匹配的

2020

Jan 09

ANI_D Trial

  • [NO] distance decay before go into network
  • [NO] squared decay of network ouptut
  • [NO] 1 / R decay of network ouptut
  • [NO] 1/2 (abT + baT)

2019

2019

Dec 18

Gaussian

export g09root="/apps"
 . $g09root/g09/bsd/g09.profile
g09 c.com
formchk c.chk c.fchk

2019

Dec 17

2019

Nov 06

2019

Nov 01

2019

Nov 01

2019

Nov 01

Install ORCA

Openmpi

wget https://yyrcd-1256568788.cos.na-siliconvalley.myqcloud.com/yyrcd/2019-10-30-openmpi-3.1.4.tar.gz
tar -xvf 2019-10-30-openmpi-3.1.4.tar.gz
cd openmpi-3.1.4
./configure --prefix=/home/richard/apps/openmpi314
make all install -j  # remove -j if error

ORCA

wget https://yyrcd-1256568788.cos.na-siliconvalley.myqcloud.com/yyrcd/2019-10-30-orca_4_2_1_linux_x86-64_shared_openmpi314.tar.xz
tar -xvf 2019-10-30-orca_4_2_1_linux_x86-64_shared_openmpi314.tar.xz

Env

# openmpi
export PATH=$PATH:/path/to/openmpi314/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/path/to/openmpi314/lib
# orca
export PATH=$PATH:/path/to/orca
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/path/to/orca
export ORCA_PATH=/path/to/orca

Test

mpiexec -V  # openmpi
mkdir test_orca
cd test_orca
wget https://yyrcd-1256568788.cos.na-siliconvalley.myqcloud.com/yyrcd/2019-11-01-test.inp
/path/to/orca/orca 2019-11-01-test.inp > test.out

2019

Oct 30

2019

Oct 29

2019

Sep 27

Potential energy = Electronic energy Total energy = Potential energy + Kinetics energy

2019

Sep 15