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new examples

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This commit is contained in:
Pierre-Francois Loos 2020-06-07 09:59:36 +02:00
parent fdaf483399
commit da8ef4fa5b
4 changed files with 218 additions and 1 deletions
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132
examples/basis.C2H2.aug-cc-pvtz Normal file
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@ -0,0 +1,132 @@
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S 8
1 8236.0000000 0.0005310
2 1235.0000000 0.0041080
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6 8.9970000 0.4344010
7 3.3190000 0.3461290
8 0.3643000 -0.0089830
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78
examples/basis.N2.sadlej+ Normal file
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@ -0,0 +1,78 @@
1 14
S 5
1 8104.0716 .000802
2 1216.0215 .006174
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7
examples/molecule.C2H2 Normal file
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@ -0,0 +1,7 @@
# nAt nEla nElb nCore nRyd
4 7 7 0 0
# Znuc x y z
C 0.00000000 0.00000000 +1.14048351
C 0.00000000 0.00000000 -1.14048351
H 0.00000000 0.00000000 +3.14009043
H 0.00000000 0.00000000 -3.14009043

2
src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90
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@ -27,7 +27,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
integer :: ia
logical :: dTDA = .false.
logical :: dTDA = .true.
integer,parameter :: maxS = 10
double precision :: gapGW