GitHub - MendezV/Proton_hopping: Scripts to test TDDFT implemetnation in JDFTx

Name		Name	Last commit message	Last commit date
Latest commit History 9 Commits
.ipynb_checkpoints		.ipynb_checkpoints
doublewell_GGA		doublewell_GGA
doublewell_LDA		doublewell_LDA
doublewell_LDA2		doublewell_LDA2
doublewell_LDA_lim		doublewell_LDA_lim
doublewell_LDA_perp		doublewell_LDA_perp
play (1)		play (1)
singlewell_LDA_perp		singlewell_LDA_perp
.DS_Store		.DS_Store
Coulomb_truncation.lyx		Coulomb_truncation.lyx
Coulomb_truncation.lyx~		Coulomb_truncation.lyx~
Crank_Nich.py		Crank_Nich.py
EPC17_ConvolvGaussian.ipynb		EPC17_ConvolvGaussian.ipynb
EPC17_ExponGaussian.ipynb		EPC17_ExponGaussian.ipynb
EPC17_GaussianGaussian-Hartree.ipynb		EPC17_GaussianGaussian-Hartree.ipynb
EPC17_GaussianGaussian.ipynb		EPC17_GaussianGaussian.ipynb
EPC17_GaussianGaussianNoSharon.ipynb		EPC17_GaussianGaussianNoSharon.ipynb
EPC17_GaussianGaussianSHARON2.ipynb		EPC17_GaussianGaussianSHARON2.ipynb
H2O-totalE.out		H2O-totalE.out
H2O-vibrations.out		H2O-vibrations.out
H2O.fluidState		H2O.fluidState
H2O.ionpos		H2O.ionpos
H2O.nbound		H2O.nbound
H2O.wfns		H2O.wfns
H3O+-totalE.out		H3O+-totalE.out
H3O+-vibrations.out		H3O+-vibrations.out
H3O+.fluidState		H3O+.fluidState
H3O+.ionpos		H3O+.ionpos
H3O+.nbound		H3O+.nbound
H3O+.wfns		H3O+.wfns
HistA.dat		HistA.dat
HistB.dat		HistB.dat
Histograms_images.ipynb		Histograms_images.ipynb
NotasECAT.pdf		NotasECAT.pdf
OH-.ionpos		OH-.ionpos
Potential wells.ipynb		Potential wells.ipynb
common.in		common.in
run.sh		run.sh
split_op_PIAB.py		split_op_PIAB.py
totalE.in		totalE.in
vibrations.in		vibrations.in