From e66405fa6d267cb12790038266d7d5445c1d5818 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 15 Oct 2021 19:30:00 +0200 Subject: [PATCH] making Hubbard works --- GoHu | 9 +++++++++ GoInt | 17 ----------------- GoSph | 18 ------------------ basis/Hu | 6 ++++++ input/methods | 4 ++-- input/options | 2 +- mol/Hu.xyz | 4 ++++ 7 files changed, 22 insertions(+), 38 deletions(-) create mode 100755 GoHu delete mode 100755 GoInt delete mode 100755 GoSph create mode 100644 basis/Hu create mode 100644 mol/Hu.xyz diff --git a/GoHu b/GoHu new file mode 100755 index 0000000..deea76e --- /dev/null +++ b/GoHu @@ -0,0 +1,9 @@ +#! /bin/bash + +cp mol/Hu input/molecule +cp basis/Hu input/basis +cp int/ERI.Hu.dat int/ERI.dat +cp int/Kin.Hu.dat int/Kin.dat +cp int/Nuc.Hu.dat int/Nuc.dat +cp int/Ov.Hu.dat int/Ov.dat +./bin/QuAcK diff --git a/GoInt b/GoInt deleted file mode 100755 index 25eebd1..0000000 --- a/GoInt +++ /dev/null @@ -1,17 +0,0 @@ -#! /bin/bash - -set -e - -if [ $# -ne 2 ] -then - echo "You need two arguments [Molecule] [Basis] !!" -fi - -if [ $# = 2 ] -then - cp examples/molecule."$1" input/molecule - cp examples/basis."$1"."$2" input/basis - cp examples/basis."$1"."$2" input/weight - ./bin/IntPak -fi - diff --git a/GoSph b/GoSph deleted file mode 100755 index db90c20..0000000 --- a/GoSph +++ /dev/null @@ -1,18 +0,0 @@ -#! /bin/bash - -if [ $# -ne 2 ] -then - echo "You need two arguments [Number of electrons] [BasisSetSize] !!" -fi - -if [ $# = 2 ] -then -cp examples/molecule.Sph_"$1" input/molecule -cp examples/basis.Sph.Ylm"$2" input/basis -cp ~/Integrals/QuAcK_Sph/Sph_ERI_"$2".dat ~/Integrals/QuAcK_Sph/ERI.dat -cp ~/Integrals/QuAcK_Sph/Sph_Kin_"$2".dat ~/Integrals/QuAcK_Sph/Kin.dat -cp ~/Integrals/QuAcK_Sph/Sph_Nuc_"$2".dat ~/Integrals/QuAcK_Sph/Nuc.dat -cp ~/Integrals/QuAcK_Sph/Sph_Ov_"$2".dat ~/Integrals/QuAcK_Sph/Ov.dat -./bin/QuAcK | tee sph.out - ./extract_sph.sh sph.out -fi diff --git a/basis/Hu b/basis/Hu new file mode 100644 index 0000000..08b05fc --- /dev/null +++ b/basis/Hu @@ -0,0 +1,6 @@ +1 1 +S 1 1.00 +1 1.0000000 1.0000000 +2 1 +S 1 1.00 +1 1.0000000 1.0000000 diff --git a/input/methods b/input/methods index 444f417..762c3e7 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - F F T F + T F F F # MP2* MP3 MP2-F12 F F F # CCD DCD CCSD CCSD(T) @@ -15,7 +15,7 @@ # G0W0* evGW* qsGW* F F F # G0T0 evGT qsGT - F F F + T F F # MCMP2 F # * unrestricted version available diff --git a/input/options b/input/options index 6b70026..60007a7 100644 --- a/input/options +++ b/input/options @@ -11,7 +11,7 @@ # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 256 0.00001 T 5 T 0.0 F F T F F # ACFDT: AC Kx XBS - T F T + F F T # BSE: BSE dBSE dTDA evDyn T F T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift diff --git a/mol/Hu.xyz b/mol/Hu.xyz new file mode 100644 index 0000000..fe42126 --- /dev/null +++ b/mol/Hu.xyz @@ -0,0 +1,4 @@ +2 + +H 0.0 0.0 0.0 +H 0.0 0.0 1.0