diff --git a/mol/Ar.xyz b/mol/Ar.xyz index 38d5a65..aa88e79 100644 --- a/mol/Ar.xyz +++ b/mol/Ar.xyz @@ -1,3 +1,3 @@ 1 -Ar 0.0 0.0 0.0 +Ar 0.0000 0.0000 0.0000 diff --git a/mol/B2.xyz b/mol/B2.xyz index bf05631..7bd90db 100644 --- a/mol/B2.xyz +++ b/mol/B2.xyz @@ -1,4 +1,4 @@ 2 -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 diff --git a/mol/B2H6.xyz b/mol/B2H6.xyz new file mode 100644 index 0000000..d091dc6 --- /dev/null +++ b/mol/B2H6.xyz @@ -0,0 +1,10 @@ +8 + +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 diff --git a/mol/BF.xyz b/mol/BF.xyz new file mode 100644 index 0000000..f97d44b --- /dev/null +++ b/mol/BF.xyz @@ -0,0 +1,4 @@ +2 + +B 0.0000 0.0000 0.0000 +F 0.0000 0.0000 1.2685 diff --git a/mol/BH3.xyz b/mol/BH3.xyz new file mode 100644 index 0000000..932e4af --- /dev/null +++ b/mol/BH3.xyz @@ -0,0 +1,6 @@ +4 + +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 diff --git a/mol/BN.xyz b/mol/BN.xyz index 77a7d82..2ec27c0 100644 --- a/mol/BN.xyz +++ b/mol/BN.xyz @@ -1,4 +1,4 @@ 2 -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 diff --git a/mol/BeO.xyz b/mol/BeO.xyz index ed6c9bf..23cde57 100644 --- a/mol/BeO.xyz +++ b/mol/BeO.xyz @@ -1,4 +1,4 @@ 2 -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 diff --git a/mol/C2.xyz b/mol/C2.xyz index f3919c5..ebb9f19 100644 --- a/mol/C2.xyz +++ b/mol/C2.xyz @@ -1,4 +1,4 @@ 2 - -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 diff --git a/mol/C2H2.xyz b/mol/C2H2.xyz new file mode 100644 index 0000000..9028c26 --- /dev/null +++ b/mol/C2H2.xyz @@ -0,0 +1,6 @@ +4 + +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 diff --git a/mol/C2H3Cl.xyz b/mol/C2H3Cl.xyz new file mode 100644 index 0000000..ddc66cb --- /dev/null +++ b/mol/C2H3Cl.xyz @@ -0,0 +1,8 @@ +6 + +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 \ No newline at end of file diff --git a/mol/C2H3F.xyz b/mol/C2H3F.xyz new file mode 100644 index 0000000..ababe93 --- /dev/null +++ b/mol/C2H3F.xyz @@ -0,0 +1,8 @@ +6 + +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 diff --git a/mol/C2H4.xyz b/mol/C2H4.xyz new file mode 100644 index 0000000..24471fc --- /dev/null +++ b/mol/C2H4.xyz @@ -0,0 +1,8 @@ +6 + +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 diff --git a/mol/C2H4O.xyz b/mol/C2H4O.xyz new file mode 100644 index 0000000..2f3475d --- /dev/null +++ b/mol/C2H4O.xyz @@ -0,0 +1,9 @@ +7 + +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 diff --git a/mol/C2H6O.xyz b/mol/C2H6O.xyz new file mode 100644 index 0000000..6564989 --- /dev/null +++ b/mol/C2H6O.xyz @@ -0,0 +1,11 @@ +9 + +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 diff --git a/mol/C3H6.xyz b/mol/C3H6.xyz new file mode 100644 index 0000000..84f3988 --- /dev/null +++ b/mol/C3H6.xyz @@ -0,0 +1,11 @@ +9 + +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 diff --git a/mol/C3H8.xyz b/mol/C3H8.xyz new file mode 100644 index 0000000..24713e1 --- /dev/null +++ b/mol/C3H8.xyz @@ -0,0 +1,13 @@ +11 + +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 diff --git a/mol/C4.xyz b/mol/C4.xyz new file mode 100644 index 0000000..38f8df9 --- /dev/null +++ b/mol/C4.xyz @@ -0,0 +1,6 @@ +4 + +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 diff --git a/mol/CH2O.xyz b/mol/CH2O.xyz new file mode 100644 index 0000000..60b2981 --- /dev/null +++ b/mol/CH2O.xyz @@ -0,0 +1,6 @@ +4 + +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 diff --git a/mol/CH2O2.xyz b/mol/CH2O2.xyz new file mode 100644 index 0000000..1422656 --- /dev/null +++ b/mol/CH2O2.xyz @@ -0,0 +1,7 @@ +5 + +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 diff --git a/mol/CH4.xyz b/mol/CH4.xyz new file mode 100644 index 0000000..903194b --- /dev/null +++ b/mol/CH4.xyz @@ -0,0 +1,7 @@ +5 + +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 diff --git a/mol/CO.xyz b/mol/CO.xyz new file mode 100644 index 0000000..8c32150 --- /dev/null +++ b/mol/CO.xyz @@ -0,0 +1,4 @@ +2 + +C 0.0000 0.0000 0.0000 +O 0.0000 0.0000 1.1335 diff --git a/mol/CO2.xyz b/mol/CO2.xyz new file mode 100644 index 0000000..ff91c45 --- /dev/null +++ b/mol/CO2.xyz @@ -0,0 +1,5 @@ +3 + +O -1.1652 0.0000 0.0000 +C 0.0000 0.0000 0.0000 +O 1.1652 0.0000 0.0000 diff --git a/mol/CS.xyz b/mol/CS.xyz new file mode 100644 index 0000000..17b76d1 --- /dev/null +++ b/mol/CS.xyz @@ -0,0 +1,4 @@ +2 + +C 0.0000 0.0000 0.0000 +S 0.0000 0.0000 1.5485 diff --git a/mol/F2.xyz b/mol/F2.xyz new file mode 100644 index 0000000..e0c6463 --- /dev/null +++ b/mol/F2.xyz @@ -0,0 +1,4 @@ +2 + +F 0.0000 0.0000 0.0000 +F 0.0000 0.0000 1.4137 diff --git a/mol/H2.xyz b/mol/H2.xyz new file mode 100644 index 0000000..f84359f --- /dev/null +++ b/mol/H2.xyz @@ -0,0 +1,4 @@ +2 + +H 0.0000 0.0000 0.0000 +H 0.0000 0.0000 0.7430 diff --git a/mol/H2O.xyz b/mol/H2O.xyz new file mode 100644 index 0000000..00a490d --- /dev/null +++ b/mol/H2O.xyz @@ -0,0 +1,5 @@ +3 + +O 0.0000 0.0000 0.0000 +H 0.9591 0.0000 0.0000 +H -0.2373 0.9293 0.0000 diff --git a/mol/H2S.xyz b/mol/H2S.xyz new file mode 100644 index 0000000..37736a2 --- /dev/null +++ b/mol/H2S.xyz @@ -0,0 +1,5 @@ +3 + +S 0.00000000 0.00000000 -0.26652056 +H 0.00000000 0.96219289 0.66259489 +H 0.00000000 -0.96219289 0.66259489 diff --git a/mol/HCN.xyz b/mol/HCN.xyz new file mode 100644 index 0000000..20dfbfe --- /dev/null +++ b/mol/HCN.xyz @@ -0,0 +1,5 @@ +3 + +H -1.0606 0.0000 0.0000 +C 0.0000 0.0000 0.0000 +N 1.1565 0.0000 0.0000 diff --git a/mol/HCl.xyz b/mol/HCl.xyz new file mode 100644 index 0000000..5a8859a --- /dev/null +++ b/mol/HCl.xyz @@ -0,0 +1,4 @@ +2 + +H 0.0000 0.0000 0.0000 +Cl 0.0000 0.0000 1.2751 diff --git a/mol/HF.xyz b/mol/HF.xyz new file mode 100644 index 0000000..1151a4f --- /dev/null +++ b/mol/HF.xyz @@ -0,0 +1,4 @@ +2 + +H 0.0000 0.0000 0.0000 +F 0.0000 0.0000 0.9196 diff --git a/mol/HN3.xyz b/mol/HN3.xyz new file mode 100644 index 0000000..1a5dd99 --- /dev/null +++ b/mol/HN3.xyz @@ -0,0 +1,6 @@ +4 + +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 diff --git a/mol/HOOH.xyz b/mol/HOOH.xyz new file mode 100644 index 0000000..0e4235c --- /dev/null +++ b/mol/HOOH.xyz @@ -0,0 +1,6 @@ +4 + +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 diff --git a/mol/He.xyz b/mol/He.xyz index 71256b0..1f0f44a 100644 --- a/mol/He.xyz +++ b/mol/He.xyz @@ -1,3 +1,3 @@ 1 -He 0.0 0.0 0.0 +He 0.0000 0.0000 0.0000 diff --git a/mol/KH.xyz b/mol/KH.xyz new file mode 100644 index 0000000..88baa38 --- /dev/null +++ b/mol/KH.xyz @@ -0,0 +1,4 @@ +2 + +H 2.1695 0.0000 0.0000 +K 0.0000 0.0000 0.0000 diff --git a/mol/Li2.xyz b/mol/Li2.xyz new file mode 100644 index 0000000..40ae258 --- /dev/null +++ b/mol/Li2.xyz @@ -0,0 +1,4 @@ +2 + +Li 0.0000 0.0000 0.0000 +Li 0.0000 0.0000 2.6600 diff --git a/mol/LiCl.xyz b/mol/LiCl.xyz new file mode 100644 index 0000000..e3d8994 --- /dev/null +++ b/mol/LiCl.xyz @@ -0,0 +1,4 @@ +2 + +Li 0.0000 0.0000 0.0000 +Cl 0.0000 0.0000 2.0265 diff --git a/mol/LiF.xyz b/mol/LiF.xyz index 55154c1..1c3c4ff 100644 --- a/mol/LiF.xyz +++ b/mol/LiF.xyz @@ -1,4 +1,4 @@ 2 -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 diff --git a/mol/LiH.xyz b/mol/LiH.xyz new file mode 100644 index 0000000..17ea054 --- /dev/null +++ b/mol/LiH.xyz @@ -0,0 +1,4 @@ +2 + +Li 0.0000 0.0000 0.0000 +H 0.0000 0.0000 1.5921 diff --git a/mol/MgF2.xyz b/mol/MgF2.xyz new file mode 100644 index 0000000..06a663c --- /dev/null +++ b/mol/MgF2.xyz @@ -0,0 +1,5 @@ +3 + +F -1.7493 0.0000 0.0000 +Mg 0.0000 0.0000 0.0000 +F 1.7493 0.0000 0.0000 diff --git a/mol/MgO.xyz b/mol/MgO.xyz new file mode 100644 index 0000000..091c39f --- /dev/null +++ b/mol/MgO.xyz @@ -0,0 +1,4 @@ +2 + +Mg 0.0000 0.0000 0.0000 +O 0.0000 0.0000 1.728 diff --git a/mol/N2.xyz b/mol/N2.xyz new file mode 100644 index 0000000..ecc0432 --- /dev/null +++ b/mol/N2.xyz @@ -0,0 +1,4 @@ +2 + +N 0.0000 0.0000 0.0000 +N 0.0000 0.0000 1.1007 diff --git a/mol/NH3.xyz b/mol/NH3.xyz new file mode 100644 index 0000000..44deb88 --- /dev/null +++ b/mol/NH3.xyz @@ -0,0 +1,6 @@ +4 + +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 diff --git a/mol/Na2.xyz b/mol/Na2.xyz new file mode 100644 index 0000000..add6763 --- /dev/null +++ b/mol/Na2.xyz @@ -0,0 +1,4 @@ +2 + +Na 0.0000 0.0000 0.0000 +Na 0.0000 0.0000 3.0557 diff --git a/mol/NaCl.xyz b/mol/NaCl.xyz new file mode 100644 index 0000000..7bc5109 --- /dev/null +++ b/mol/NaCl.xyz @@ -0,0 +1,4 @@ +2 + +Na 0.0000 0.0000 0.0000 +Cl 0.0000 0.0000 2.3684 diff --git a/mol/Ne.xyz b/mol/Ne.xyz index 3f79756..9e46126 100644 --- a/mol/Ne.xyz +++ b/mol/Ne.xyz @@ -1,3 +1,3 @@ 1 -Ne 0.0 0.0 0.0 +Ne 0.0000 0.0000 0.0000 diff --git a/mol/O3.xyz b/mol/O3.xyz index 0fe2dde..db1f52d 100644 --- a/mol/O3.xyz +++ b/mol/O3.xyz @@ -1,5 +1,5 @@ 3 -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 diff --git a/mol/OCS.xyz b/mol/OCS.xyz new file mode 100644 index 0000000..358bddb --- /dev/null +++ b/mol/OCS.xyz @@ -0,0 +1,5 @@ +3 + +O -1.1615 0.0000 0.0000 +C 0.0000 0.0000 0.0000 +S 1.5719 0.0000 0.0000 diff --git a/mol/P2.xyz b/mol/P2.xyz new file mode 100644 index 0000000..21a0025 --- /dev/null +++ b/mol/P2.xyz @@ -0,0 +1,4 @@ +2 + +P 0.0000 0.0000 0.0000 +P 0.0000 0.0000 1.9105 diff --git a/mol/PH3.xyz b/mol/PH3.xyz new file mode 100644 index 0000000..03ca3ba --- /dev/null +++ b/mol/PH3.xyz @@ -0,0 +1,6 @@ +4 + +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 diff --git a/mol/PN.xyz b/mol/PN.xyz new file mode 100644 index 0000000..d12217c --- /dev/null +++ b/mol/PN.xyz @@ -0,0 +1,4 @@ +2 + +P 0.0000 0.0000 0.0000 +N 0.0000 0.0000 1.5041 diff --git a/mol/SH2.xyz b/mol/SH2.xyz new file mode 100644 index 0000000..4a4f5ac --- /dev/null +++ b/mol/SH2.xyz @@ -0,0 +1,5 @@ +3 + +S 0.0000 0.0000 0.0000 +H 1.3375 0.0000 0.0000 +H -0.0467 1.3367 0.0000 diff --git a/mol/SO2.xyz b/mol/SO2.xyz new file mode 100644 index 0000000..58fdfb5 --- /dev/null +++ b/mol/SO2.xyz @@ -0,0 +1,5 @@ +3 + +O 0.0000 0.0000 0.0000 +S 1.4561 0.0000 0.0000 +O -0.6907 1.2818 0.0000 diff --git a/mol/SiH4.xyz b/mol/SiH4.xyz new file mode 100644 index 0000000..5f3994a --- /dev/null +++ b/mol/SiH4.xyz @@ -0,0 +1,7 @@ +5 + +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 diff --git a/src/GW/RGWC.f90 b/src/GW/RGWC.f90 index 5a8a383..0d972dc 100644 --- a/src/GW/RGWC.f90 +++ b/src/GW/RGWC.f90 @@ -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.