LCPQ/quack
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fix bug

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This commit is contained in:
Pierre-Francois Loos 2020-06-06 21:34:39 +02:00
parent d473dd79fa
commit fdaf483399
6 changed files with 62 additions and 78 deletions
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126
input/basis
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@ -1,78 +1,64 @@
1 14
S 5
1 8104.0716 .000802
2 1216.0215 .006174
3 277.23428 .031233
4 76.904023 .115198
5 25.874419 .296951
S 2
1 9.346767 .447349
2 3.579794 .245003
1 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
S 1
1 0.739610 1.
S 1
1 0.222617 1.
S 1
1 0.067006 1.
S 1
1 0.0202000 1.0000000
S 1
1 0.0060800 1.0000000
1 2.248000E-01 1.000000E+00
P 4
1 26.868987 .014478
2 5.991227 .091156
3 1.750842 .297420
4 0.560511 .493796
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
P 1
1 0.175948 1.
P 1
1 0.055231 1.
P 1
1 0.0173000 1.0000000
D 2
1 1.750842 .224774
2 0.560511 .659562
D 2
1 0.175948 .871355
2 0.055231 .704217
1 2.185000E-01 1.000000E+00
D 1
1 0.0173000 1.0000000
2 14
S 5
1 8104.0716 .000802
2 1216.0215 .006174
3 277.23428 .031233
4 76.904023 .115198
5 25.874419 .296951
S 2
1 9.346767 .447349
2 3.579794 .245003
1 8.170000E-01 1.0000000
2 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
S 1
1 0.739610 1.
S 1
1 0.222617 1.
S 1
1 0.067006 1.
S 1
1 0.0202000 1.0000000
S 1
1 0.0060800 1.0000000
1 2.248000E-01 1.000000E+00
P 4
1 26.868987 .014478
2 5.991227 .091156
3 1.750842 .297420
4 0.560511 .493796
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
P 1
1 0.175948 1.
P 1
1 0.055231 1.
P 1
1 0.0173000 1.0000000
D 2
1 1.750842 .224774
2 0.560511 .659562
D 2
1 0.175948 .871355
2 0.055231 .704217
1 2.185000E-01 1.000000E+00
D 1
1 0.0173000 1.0000000
1 8.170000E-01 1.0000000

2
input/methods
View File

@ -9,7 +9,7 @@
# CIS CID CISD
F F F
# RPA RPAx ppRPA
F T F
F F F
# G0F2 evGF2 G0F3 evGF3
F F F F
# G0W0 evGW qsGW

2
input/molecule
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@ -1,7 +1,5 @@
# nAt nEla nElb nCore nRyd
2 7 7 0 0
# Znuc x y z
N 0. 0. 0.
N 0. 0. 2.0749193
N 0. 0. -1.04008632
N 0. 0. +1.04008632

4
input/molecule.xyz
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@ -1,4 +1,4 @@
2
N 0.0000000000 0.0000000000 0.0000000000
N 0.0000000000 0.0000000000 1.0980000871
N 0.0000000000 0.0000000000 -0.5503900175
N 0.0000000000 0.0000000000 0.5503900175

4
src/QuAcK/Bethe_Salpeter_AB_matrix_dynamic.f90
View File

@ -51,8 +51,8 @@ subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O
do kc=1,maxS
chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/OmRPA(kc)**2 + eta**2
chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*OmRPA(kc)/OmRPA(kc)**2 + eta**2
chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2)
chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2)
enddo

2
src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90
View File

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