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beyond TDA for dynamic BSE

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This commit is contained in:
Pierre-Francois Loos 2020-05-20 16:49:16 +02:00
parent 0c6153de3f
commit 629a166e03
3 changed files with 106 additions and 147 deletions
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125
input/basis
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@ -1,92 +1,71 @@
1 14 1 9
S 8 S 8
1 11420.0000000 0.0005230 1 9046.0000000 0.0007000
2 1712.0000000 0.0040450 2 1357.0000000 0.0053890
3 389.3000000 0.0207750 3 309.3000000 0.0274060
4 110.0000000 0.0807270 4 87.7300000 0.1032070
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6 12.5400000 0.4335010 6 10.2100000 0.4485400
7 4.6440000 0.3474720 7 3.8380000 0.2782380
8 0.5118000 -0.0085080 8 0.7466000 0.0154400
S 8 S 8
1 11420.0000000 -0.0001150 1 9046.0000000 -0.0001530
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3 389.3000000 -0.0046240 3 309.3000000 -0.0059920
4 110.0000000 -0.0185280 4 87.7300000 -0.0245440
5 35.5700000 -0.0573390 5 28.5600000 -0.0674590
6 12.5400000 -0.1320760 6 10.2100000 -0.1580780
7 4.6440000 -0.1725100 7 3.8380000 -0.1218310
8 0.5118000 0.5999440 8 0.7466000 0.5490030
S 1 S 1
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S 1 S 1
1 0.1787000 1.0000000 1 0.0612400 1.0000000
S 1
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P 3 P 3
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P 1 P 1
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S 8 S 8
1 11420.0000000 0.0005230 1 9046.0000000 0.0007000
2 1712.0000000 0.0040450 2 1357.0000000 0.0053890
3 389.3000000 0.0207750 3 309.3000000 0.0274060
4 110.0000000 0.0807270 4 87.7300000 0.1032070
5 35.5700000 0.2330740 5 28.5600000 0.2787230
6 12.5400000 0.4335010 6 10.2100000 0.4485400
7 4.6440000 0.3474720 7 3.8380000 0.2782380
8 0.5118000 -0.0085080 8 0.7466000 0.0154400
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1 11420.0000000 -0.0001150 1 9046.0000000 -0.0001530
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125
input/weight
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@ -1,92 +1,71 @@
1 14 1 9
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1 11420.0000000 0.0005230 1 9046.0000000 0.0007000
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1 0.0576000 1.0000000
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1 0.1725000 1.0000000 1 0.0561100 1.0000000
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1 0.1510000 1.0000000
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3
src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90
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@ -42,7 +42,8 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
! Memory allocation ! Memory allocation
allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),ZA_dyn(nS,nS)) allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),ZA_dyn(nS,nS))
if(TDA_dyn) allocate(B_dyn(nS,nS),ZB_dyn(nS,nS))
if(.not.TDA_dyn) allocate(B_dyn(nS,nS),ZB_dyn(nS,nS))
gapGW = eGW(nO+1) - eGW(nO) gapGW = eGW(nO+1) - eGW(nO)