PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2024-11-03 20:53:53 +01:00
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add lib directory

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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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60
input/basis
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@ -1,29 +1,33 @@
1 6 1 16
S 8 1.00
2940.0000000 0.0006800
441.2000000 0.0052360
100.5000000 0.0266060
28.4300000 0.0999930
9.1690000 0.2697020
3.1960000 0.4514690
1.1590000 0.2950740
0.1811000 0.0125870
S 8 1.00
2940.0000000 -0.0001230
441.2000000 -0.0009660
100.5000000 -0.0048310
28.4300000 -0.0193140
9.1690000 -0.0532800
3.1960000 -0.1207230
1.1590000 -0.1334350
0.1811000 0.5307670
S 1 1.00 S 1 1.00
0.0589000 1.0000000 1.0000000 1.0000000
P 3 1.00 S 1 1.00
3.6190000 0.0291110 1.0000000 1.0000000
0.7110000 0.1693650 S 1 1.00
0.1951000 0.5134580 1.0000000 1.0000000
P 1 1.00 S 1 1.00
0.0601800 1.0000000 1.0000000 1.0000000
D 1 1.00 S 1 1.00
0.2380000 1.0000000 1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000

10
input/methods
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@ -1,14 +1,14 @@
# RHF UHF MOM # RHF UHF MOM
T F T T F F
# MP2 MP3 MP2-F12 # MP2 MP3 MP2-F12
F F F T F F
# CCD CCSD CCSD(T) # CCD CCSD CCSD(T)
F F F F F F
# CIS TDHF ADC # CIS TDHF ADC
F F F T T F
# GF2 GF3 # GF2 GF3
F F T F
# G0W0 evGW qsGW # G0W0 evGW qsGW
F F F T T F
# MCMP2 # MCMP2
F F

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

2
src/QuAcK/QuAcK.f90
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@ -90,7 +90,7 @@ program QuAcK
! Spherium calculation? ! Spherium calculation?
doSph = .false. doSph = .true.
call cpu_time(start_QuAcK) call cpu_time(start_QuAcK)