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This commit is contained in:
Pierre-Francois Loos 2020-06-03 12:46:26 +02:00
parent 8fd57515cc
commit e4ce9dd9ba
6 changed files with 95 additions and 63 deletions
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148
input/basis
View File

@ -1,64 +1,92 @@
1 6 1 14
S 9 S 8
1 9.046000E+03 7.000000E-04 1 11420.0000000 0.0005230
2 1.357000E+03 5.389000E-03 2 1712.0000000 0.0040450
3 3.093000E+02 2.740600E-02 3 389.3000000 0.0207750
4 8.773000E+01 1.032070E-01 4 110.0000000 0.0807270
5 2.856000E+01 2.787230E-01 5 35.5700000 0.2330740
6 1.021000E+01 4.485400E-01 6 12.5400000 0.4335010
7 3.838000E+00 2.782380E-01 7 4.6440000 0.3474720
8 7.466000E-01 1.544000E-02 8 0.5118000 -0.0085080
9 2.248000E-01 -2.864000E-03 S 8
S 9 1 11420.0000000 -0.0001150
1 9.046000E+03 -1.530000E-04 2 1712.0000000 -0.0008950
2 1.357000E+03 -1.208000E-03 3 389.3000000 -0.0046240
3 3.093000E+02 -5.992000E-03 4 110.0000000 -0.0185280
4 8.773000E+01 -2.454400E-02 5 35.5700000 -0.0573390
5 2.856000E+01 -6.745900E-02 6 12.5400000 -0.1320760
6 1.021000E+01 -1.580780E-01 7 4.6440000 -0.1725100
7 3.838000E+00 -1.218310E-01 8 0.5118000 0.5999440
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
S 1 S 1
1 2.248000E-01 1.000000E+00 1 1.2930000 1.0000000
P 4
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 2.185000E-01 1.000000E+00
D 1
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 S 1
1 2.248000E-01 1.000000E+00 1 0.1787000 1.0000000
P 4 S 1
1 1.355000E+01 3.991900E-02 1 0.0576000 1.0000000
2 2.917000E+00 2.171690E-01 P 3
3 7.973000E-01 5.103190E-01 1 26.6300000 0.0146700
4 2.185000E-01 4.622140E-01 2 5.9480000 0.0917640
3 1.7420000 0.2986830
P 1 P 1
1 2.185000E-01 1.000000E+00 1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
P 1
1 0.0491000 1.0000000
D 1 D 1
1 8.170000E-01 1.0000000 1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
D 1
1 0.1510000 1.0000000
F 1
1 1.0930000 1.0000000
F 1
1 0.3640000 1.0000000
2 14
S 8
1 11420.0000000 0.0005230
2 1712.0000000 0.0040450
3 389.3000000 0.0207750
4 110.0000000 0.0807270
5 35.5700000 0.2330740
6 12.5400000 0.4335010
7 4.6440000 0.3474720
8 0.5118000 -0.0085080
S 8
1 11420.0000000 -0.0001150
2 1712.0000000 -0.0008950
3 389.3000000 -0.0046240
4 110.0000000 -0.0185280
5 35.5700000 -0.0573390
6 12.5400000 -0.1320760
7 4.6440000 -0.1725100
8 0.5118000 0.5999440
S 1
1 1.2930000 1.0000000
S 1
1 0.1787000 1.0000000
S 1
1 0.0576000 1.0000000
P 3
1 26.6300000 0.0146700
2 5.9480000 0.0917640
3 1.7420000 0.2986830
P 1
1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
P 1
1 0.0491000 1.0000000
D 1
1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
D 1
1 0.1510000 1.0000000
F 1
1 1.0930000 1.0000000
F 1
1 0.3640000 1.0000000

2
input/methods
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@ -11,7 +11,7 @@
# RPA RPAx ppRPA # RPA RPAx ppRPA
F F F F F F
# G0F2 evGF2 G0F3 evGF3 # G0F2 evGF2 G0F3 evGF3
F T F F T F F F
# G0W0 evGW qsGW # G0W0 evGW qsGW
F F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT

2
src/QuAcK/evGF2.f90
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@ -157,6 +157,8 @@ subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifol
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*) write(*,*)
stop
end if end if
! Perform BSE2 calculation ! Perform BSE2 calculation

2
src/QuAcK/evGF3.f90
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@ -487,6 +487,8 @@
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*) write(*,*)
stop
endif endif
end subroutine evGF3 end subroutine evGF3

2
src/QuAcK/evGW.f90
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@ -198,7 +198,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*) write(*,*)
if(BSE) stop stop
endif endif

2
src/QuAcK/qsGW.f90
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@ -240,7 +240,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*) write(*,*)
if(BSE) stop stop
endif endif