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mirror of https://github.com/pfloos/quack synced 2024-07-14 15:14:46 +02:00

add lib directory

This commit is contained in:
Pierre-Francois Loos 2019-05-08 09:10:46 +02:00
parent b05d50eaa6
commit bfe2f78b66
4 changed files with 40 additions and 36 deletions

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@ -1,14 +1,14 @@
# RHF UHF MOM
T F T
T F F
# MP2 MP3 MP2-F12
F F F
T F F
# CCD CCSD CCSD(T)
F F F
# CIS TDHF ADC
F F F
T T F
# GF2 GF3
F F
T F
# G0W0 evGW qsGW
F F F
T T F
# MCMP2
F

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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 2 2 0 0
1 1 1 0 0
# Znuc x y z
Be 0.0 0.0 0.0
X 0.0 0.0 0.0

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@ -90,7 +90,7 @@ program QuAcK
! Spherium calculation?
doSph = .false.
doSph = .true.
call cpu_time(start_QuAcK)