From 629a166e0340ec9df2e56c9ac1d8c3f1173fd648 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 20 May 2020 16:49:16 +0200 Subject: [PATCH] beyond TDA for dynamic BSE --- input/basis | 125 ++++++++---------- input/weight | 125 ++++++++---------- .../Bethe_Salpeter_dynamic_perturbation.f90 | 3 +- 3 files changed, 106 insertions(+), 147 deletions(-) diff --git a/input/basis b/input/basis index d31581b..bbe0bfe 100644 --- a/input/basis +++ b/input/basis @@ -1,92 +1,71 @@ -1 14 +1 9 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 + 1 9046.0000000 0.0007000 + 2 1357.0000000 0.0053890 + 3 309.3000000 0.0274060 + 4 87.7300000 0.1032070 + 5 28.5600000 0.2787230 + 6 10.2100000 0.4485400 + 7 3.8380000 0.2782380 + 8 0.7466000 0.0154400 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 + 1 9046.0000000 -0.0001530 + 2 1357.0000000 -0.0012080 + 3 309.3000000 -0.0059920 + 4 87.7300000 -0.0245440 + 5 28.5600000 -0.0674590 + 6 10.2100000 -0.1580780 + 7 3.8380000 -0.1218310 + 8 0.7466000 0.5490030 S 1 - 1 1.2930000 1.0000000 + 1 0.2248000 1.0000000 S 1 - 1 0.1787000 1.0000000 -S 1 - 1 0.0576000 1.0000000 + 1 0.0612400 1.0000000 P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 + 1 13.5500000 0.0399190 + 2 2.9170000 0.2171690 + 3 0.7973000 0.5103190 P 1 - 1 0.5550000 1.0000000 + 1 0.2185000 1.0000000 P 1 - 1 0.1725000 1.0000000 -P 1 - 1 0.0491000 1.0000000 + 1 0.0561100 1.0000000 D 1 - 1 1.6540000 1.0000000 + 1 0.8170000 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 + 1 0.2300000 1.0000000 +2 9 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 + 1 9046.0000000 0.0007000 + 2 1357.0000000 0.0053890 + 3 309.3000000 0.0274060 + 4 87.7300000 0.1032070 + 5 28.5600000 0.2787230 + 6 10.2100000 0.4485400 + 7 3.8380000 0.2782380 + 8 0.7466000 0.0154400 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 + 1 9046.0000000 -0.0001530 + 2 1357.0000000 -0.0012080 + 3 309.3000000 -0.0059920 + 4 87.7300000 -0.0245440 + 5 28.5600000 -0.0674590 + 6 10.2100000 -0.1580780 + 7 3.8380000 -0.1218310 + 8 0.7466000 0.5490030 S 1 - 1 1.2930000 1.0000000 + 1 0.2248000 1.0000000 S 1 - 1 0.1787000 1.0000000 -S 1 - 1 0.0576000 1.0000000 + 1 0.0612400 1.0000000 P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 + 1 13.5500000 0.0399190 + 2 2.9170000 0.2171690 + 3 0.7973000 0.5103190 P 1 - 1 0.5550000 1.0000000 + 1 0.2185000 1.0000000 P 1 - 1 0.1725000 1.0000000 -P 1 - 1 0.0491000 1.0000000 + 1 0.0561100 1.0000000 D 1 - 1 1.6540000 1.0000000 + 1 0.8170000 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 - + 1 0.2300000 1.0000000 diff --git a/input/weight b/input/weight index d31581b..bbe0bfe 100644 --- a/input/weight +++ b/input/weight @@ -1,92 +1,71 @@ -1 14 +1 9 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 + 1 9046.0000000 0.0007000 + 2 1357.0000000 0.0053890 + 3 309.3000000 0.0274060 + 4 87.7300000 0.1032070 + 5 28.5600000 0.2787230 + 6 10.2100000 0.4485400 + 7 3.8380000 0.2782380 + 8 0.7466000 0.0154400 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 + 1 9046.0000000 -0.0001530 + 2 1357.0000000 -0.0012080 + 3 309.3000000 -0.0059920 + 4 87.7300000 -0.0245440 + 5 28.5600000 -0.0674590 + 6 10.2100000 -0.1580780 + 7 3.8380000 -0.1218310 + 8 0.7466000 0.5490030 S 1 - 1 1.2930000 1.0000000 + 1 0.2248000 1.0000000 S 1 - 1 0.1787000 1.0000000 -S 1 - 1 0.0576000 1.0000000 + 1 0.0612400 1.0000000 P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 + 1 13.5500000 0.0399190 + 2 2.9170000 0.2171690 + 3 0.7973000 0.5103190 P 1 - 1 0.5550000 1.0000000 + 1 0.2185000 1.0000000 P 1 - 1 0.1725000 1.0000000 -P 1 - 1 0.0491000 1.0000000 + 1 0.0561100 1.0000000 D 1 - 1 1.6540000 1.0000000 + 1 0.8170000 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 + 1 0.2300000 1.0000000 +2 9 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 + 1 9046.0000000 0.0007000 + 2 1357.0000000 0.0053890 + 3 309.3000000 0.0274060 + 4 87.7300000 0.1032070 + 5 28.5600000 0.2787230 + 6 10.2100000 0.4485400 + 7 3.8380000 0.2782380 + 8 0.7466000 0.0154400 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 + 1 9046.0000000 -0.0001530 + 2 1357.0000000 -0.0012080 + 3 309.3000000 -0.0059920 + 4 87.7300000 -0.0245440 + 5 28.5600000 -0.0674590 + 6 10.2100000 -0.1580780 + 7 3.8380000 -0.1218310 + 8 0.7466000 0.5490030 S 1 - 1 1.2930000 1.0000000 + 1 0.2248000 1.0000000 S 1 - 1 0.1787000 1.0000000 -S 1 - 1 0.0576000 1.0000000 + 1 0.0612400 1.0000000 P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 + 1 13.5500000 0.0399190 + 2 2.9170000 0.2171690 + 3 0.7973000 0.5103190 P 1 - 1 0.5550000 1.0000000 + 1 0.2185000 1.0000000 P 1 - 1 0.1725000 1.0000000 -P 1 - 1 0.0491000 1.0000000 + 1 0.0561100 1.0000000 D 1 - 1 1.6540000 1.0000000 + 1 0.8170000 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 - + 1 0.2300000 1.0000000 diff --git a/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 b/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 index 637d177..7256039 100644 --- a/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 +++ b/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 @@ -42,7 +42,8 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O ! Memory allocation 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)