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additional geometries

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This commit is contained in:
Pierre-Francois Loos 2024-01-18 22:31:16 +01:00
parent ff14632ddc
commit a1286af824
54 changed files with 273 additions and 18 deletions
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mol/Ar.xyz
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Ar 0.0 0.0 0.0
Ar 0.0000 0.0000 0.0000

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mol/B2.xyz
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B 0.0 0.0 0.0
B 0.0 0.0 1.5900
B 0.0000 0.0000 0.0000
B 0.0000 0.0000 1.3930

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mol/B2H6.xyz Normal file
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B 0.0000 0.0000 0.0000
B 1.7529 0.0000 0.0000
H 0.8764 0.9722 0.0000
H 0.8764 -0.9722 0.0000
H -0.5706 0.0000 -1.0380
H -0.5706 0.0000 1.0380
H 2.3235 0.0000 -1.0380
H 2.3235 0.0000 1.0380

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mol/BF.xyz Normal file
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B 0.0000 0.0000 0.0000
F 0.0000 0.0000 1.2685

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mol/BH3.xyz Normal file
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H 0.0000 0.0000 0.0000
B 1.1848 0.0000 0.0000
H 1.7772 1.0260 0.0000
H 1.7772 -1.0260 0.0000

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mol/BN.xyz
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@ -1,4 +1,4 @@
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B 0.0000 0.0000 0.0000
N 0.0000 0.0000 1.281
B 0.0000 0.0000 0.0000
N 0.0000 0.0000 1.2765

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mol/BeO.xyz
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Be 0.0 0.0 0.0
O 0.0 0.0 1.3308
Be 0.0000 0.0000 0.0000
O 0.0000 0.0000 1.3621

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mol/C2.xyz
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C 0.0 0.0 0.0
C 0.0 0.0 1.2425
Carbon dimer,^1\Sigma_g^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.62402126
C 0.00000000 0.00000000 -0.62402126

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mol/C2H2.xyz Normal file
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C 0.0000 0.0000 0.6035
C 0.0000 0.0000 -0.6035
H 0.0000 0.0000 1.6617
H 0.0000 0.0000 -1.6617

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mol/C2H3Cl.xyz Normal file
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C 0.0000 0.0000 0.0000
C 1.3276 0.0000 0.0000
H -0.5263 0.9421 0.0000
H -0.5682 -0.9161 0.0000
H 1.9217 0.8975 0.0000
Cl 2.2734 -1.4517 0.0000

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mol/C2H3F.xyz Normal file
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C 0.0000 0.0000 0.0000
C 1.3240 0.0000 0.0000
H -0.5184 0.9438 0.0000
H -0.5609 -0.9200 0.0000
H 1.9560 0.8733 0.0000
F 2.0347 -1.1424 0.0000

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mol/C2H4.xyz Normal file
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C 0.0000 0.6669 0.0000
C 0.0000 -0.6669 0.0000
H 0.0000 1.2295 0.9223
H 0.0000 -1.2295 0.9223
H 0.0000 1.2295 -0.9223
H 0.0000 -1.2295 -0.9223

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mol/C2H4O.xyz Normal file
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C -0.0012 0.0000 0.4610
C -0.9305 0.0000 -0.7142
O 1.2062 0.0000 0.3808
H -0.4916 0.0000 1.4496
H -1.5767 0.8787 -0.6626
H -1.5767 -0.8787 -0.6626
H -0.3707 0.0000 -1.6461

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mol/C2H6O.xyz Normal file
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C 0.0000 0.0000 0.0000
C 1.5096 0.0000 0.0000
H -0.3785 1.0227 0.0000
H -0.3765 -0.5132 0.8845
H -0.3765 -0.5132 -0.8845
O 1.9411 -1.3595 0.0000
H 2.9006 -1.3725 0.0000
H 1.8870 0.5187 -0.8866
H 1.8870 0.5187 0.8866

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mol/C3H6.xyz Normal file
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C 0.8869 0.0000 0.0000
C -0.4435 0.7681 0.0000
C -0.4435 -0.7681 0.0000
H 1.4668 0.0000 0.9096
H 1.4668 0.0000 -0.9096
H -0.7334 1.2703 0.9096
H -0.7334 1.2703 -0.9096
H -0.7334 -1.2703 0.9096
H -0.7334 -1.2703 -0.9096

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mol/C3H8.xyz Normal file
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C 0.0000 0.0000 0.0000
C 0.8495 1.2641 0.0000
C 0.8495 -1.2641 0.0000
H -0.6540 0.0000 -0.8757
H -0.6540 0.0000 0.8757
H 0.2313 2.1628 0.0000
H 0.2313 -2.1628 0.0000
H 1.4930 1.2972 -0.8818
H 1.4930 1.2972 0.8818
H 1.4930 -1.2972 0.8818
H 1.4930 -1.2972 -0.8818

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mol/C4.xyz Normal file
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C 0.0000 0.0000 0.0000
C 2.4670 0.0000 0.0000
C 1.2335 0.7546 0.0000
C 1.2335 -0.7546 0.0000

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mol/CH2O.xyz Normal file
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C 0.0000 0.0000 -0.6030
O 0.0000 0.0000 0.6054
H 0.0000 0.9347 -1.1822
H 0.0000 -0.9347 -1.1822

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mol/CH2O2.xyz Normal file
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O 0.0000 0.0000 0.0000
H 2.0353 0.0000 0.0000
C 1.0800 0.5258 0.0000
O 1.2944 1.8532 0.0000
H 0.4241 2.2763 0.0000

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mol/CH4.xyz Normal file
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C 0.0000 0.0000 0.0000
H 1.0879 0.0000 0.0000
H -0.3626 1.0257 0.0000
H -0.3626 -0.5128 -0.8883
H -0.3626 -0.5128 0.8883

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mol/CO.xyz Normal file
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C 0.0000 0.0000 0.0000
O 0.0000 0.0000 1.1335

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mol/CO2.xyz Normal file
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O -1.1652 0.0000 0.0000
C 0.0000 0.0000 0.0000
O 1.1652 0.0000 0.0000

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mol/CS.xyz Normal file
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C 0.0000 0.0000 0.0000
S 0.0000 0.0000 1.5485

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mol/F2.xyz Normal file
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F 0.0000 0.0000 0.0000
F 0.0000 0.0000 1.4137

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mol/H2.xyz Normal file
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H 0.0000 0.0000 0.0000
H 0.0000 0.0000 0.7430

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mol/H2O.xyz Normal file
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O 0.0000 0.0000 0.0000
H 0.9591 0.0000 0.0000
H -0.2373 0.9293 0.0000

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mol/H2S.xyz Normal file
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S 0.00000000 0.00000000 -0.26652056
H 0.00000000 0.96219289 0.66259489
H 0.00000000 -0.96219289 0.66259489

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mol/HCN.xyz Normal file
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H -1.0606 0.0000 0.0000
C 0.0000 0.0000 0.0000
N 1.1565 0.0000 0.0000

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mol/HCl.xyz Normal file
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H 0.0000 0.0000 0.0000
Cl 0.0000 0.0000 1.2751

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mol/HF.xyz Normal file
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H 0.0000 0.0000 0.0000
F 0.0000 0.0000 0.9196

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mol/HN3.xyz Normal file
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H 0.0000 0.0000 0.0000
N 1.0151 0.0000 0.0000
N 1.4252 1.1742 0.0000
N 1.9584 2.1751 0.0000

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mol/HOOH.xyz Normal file
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H 0.0000 0.0000 0.0000
O 0.9637 0.0000 0.0000
O 1.2081 1.4366 0.0000
H 1.7035 1.5162 0.8228

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mol/He.xyz
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He 0.0 0.0 0.0
He 0.0000 0.0000 0.0000

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mol/KH.xyz Normal file
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H 2.1695 0.0000 0.0000
K 0.0000 0.0000 0.0000

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mol/Li2.xyz Normal file
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Li 0.0000 0.0000 0.0000
Li 0.0000 0.0000 2.6600

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mol/LiCl.xyz Normal file
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Li 0.0000 0.0000 0.0000
Cl 0.0000 0.0000 2.0265

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mol/LiF.xyz
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Li 0.0000 0.0000 0.0000
F 0.0000 0.0000 1.5639
Li 0.0000 0.0000 0.0000
F 0.0000 0.0000 1.5783

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mol/LiH.xyz Normal file
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Li 0.0000 0.0000 0.0000
H 0.0000 0.0000 1.5921

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mol/MgF2.xyz Normal file
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F -1.7493 0.0000 0.0000
Mg 0.0000 0.0000 0.0000
F 1.7493 0.0000 0.0000

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mol/MgO.xyz Normal file
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Mg 0.0000 0.0000 0.0000
O 0.0000 0.0000 1.728

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mol/N2.xyz Normal file
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N 0.0000 0.0000 0.0000
N 0.0000 0.0000 1.1007

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mol/NH3.xyz Normal file
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N 0.0000 0.0000 0.0000
H 0.3816 0.9375 0.0000
H 0.3816 -0.4687 0.8119
H 0.3816 -0.4687 -0.8119

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mol/Na2.xyz Normal file
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Na 0.0000 0.0000 0.0000
Na 0.0000 0.0000 3.0557

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mol/NaCl.xyz Normal file
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Na 0.0000 0.0000 0.0000
Cl 0.0000 0.0000 2.3684

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mol/Ne.xyz
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Ne 0.0 0.0 0.0
Ne 0.0000 0.0000 0.0000

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mol/O3.xyz
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O 0.0000 0.0000 0.0000
O 1.0869 0.0000 0.6600
O -1.0869 0.0000 0.6600
O 0.0000 0.0000 0.0000
O 1.2767 0.0000 0.0000
O -0.5819 1.1364 0.0000

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mol/OCS.xyz Normal file
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O -1.1615 0.0000 0.0000
C 0.0000 0.0000 0.0000
S 1.5719 0.0000 0.0000

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mol/P2.xyz Normal file
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P 0.0000 0.0000 0.0000
P 0.0000 0.0000 1.9105

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mol/PH3.xyz Normal file
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P 0.0000 0.0000 0.0000
H 0.7746 1.1826 0.0000
H 0.7746 -0.5913 1.0242
H 0.7746 -0.5913 -1.0242

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mol/PN.xyz Normal file
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P 0.0000 0.0000 0.0000
N 0.0000 0.0000 1.5041

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mol/SH2.xyz Normal file
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S 0.0000 0.0000 0.0000
H 1.3375 0.0000 0.0000
H -0.0467 1.3367 0.0000

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mol/SO2.xyz Normal file
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O 0.0000 0.0000 0.0000
S 1.4561 0.0000 0.0000
O -0.6907 1.2818 0.0000

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mol/SiH4.xyz Normal file
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Si 0.0000 0.0000 0.0000
H 1.4807 0.0000 0.0000
H -0.4936 1.3960 0.0000
H -0.4936 -0.6980 -1.2090
H -0.4936 -0.6980 1.2090

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src/GW/RGWC.f90
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@ -24,7 +24,7 @@ subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
integer :: p,q,i,a,m
integer :: iSat
double precision,parameter :: cutoff = 1d-6
double precision,parameter :: cutoff = 0d0
logical,parameter :: do_hole_branch = .true.
logical,parameter :: do_electron_branch = .false.