mirror of
https://github.com/pfloos/quack
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bug print
This commit is contained in:
parent
8433bf9281
commit
5441aa845a
34
input/basis
34
input/basis
@ -1,16 +1,30 @@
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1 6
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1 6
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S 4
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S 3
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1 234.0000000 0.0025870
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1 33.8700000 0.0060680
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2 35.1600000 0.0195330
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2 5.0950000 0.0453080
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3 7.9890000 0.0909980
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3 1.1590000 0.2028220
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4 2.2120000 0.2720500
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S 1
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S 1
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1 0.6669000 1.0000000
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1 0.3258000 1.0000000
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S 1
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S 1
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1 0.2089000 1.0000000
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1 0.1027000 1.0000000
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P 1
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P 1
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1 3.0440000 1.0000000
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1 1.4070000 1.0000000
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P 1
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P 1
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1 0.7580000 1.0000000
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1 0.3880000 1.0000000
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D 1
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D 1
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1 1.9650000 1.0000000
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1 1.0570000 1.0000000
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2 6
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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D 1
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1 1.0570000 1.0000000
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@ -11,8 +11,8 @@
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# G0F2 evGF2 G0F3 evGF3
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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F F F F
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# G0W0 evGW qsGW
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# G0W0 evGW qsGW
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T F F
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# G0T0 evGT qsGT
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F F F
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F F F
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# G0T0 evGT qsGT
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T F F
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# MCMP2
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# MCMP2
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F
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F
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@ -1,4 +1,5 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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1 1 1 0 0
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2 1 1 0 0
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# Znuc x y z
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# Znuc x y z
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He 0.0 0.0 0.0
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H 0.0 0.0 0.0
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H 0.0 0.0 1.4
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@ -1,3 +1,4 @@
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1
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2
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He 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.7408481486
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34
input/weight
34
input/weight
@ -1,16 +1,30 @@
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1 6
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1 6
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S 4
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S 3
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1 234.0000000 0.0025870
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1 33.8700000 0.0060680
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2 35.1600000 0.0195330
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2 5.0950000 0.0453080
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3 7.9890000 0.0909980
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3 1.1590000 0.2028220
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4 2.2120000 0.2720500
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S 1
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S 1
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1 0.6669000 1.0000000
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1 0.3258000 1.0000000
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S 1
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S 1
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1 0.2089000 1.0000000
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1 0.1027000 1.0000000
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P 1
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P 1
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1 3.0440000 1.0000000
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1 1.4070000 1.0000000
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P 1
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P 1
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1 0.7580000 1.0000000
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1 0.3880000 1.0000000
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D 1
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D 1
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1 1.9650000 1.0000000
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1 1.0570000 1.0000000
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2 6
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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D 1
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1 1.0570000 1.0000000
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@ -102,10 +102,10 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI(:,:,:,:), &
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI(:,:,:,:), &
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Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
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Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
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EcRPA(ispin) = 1d0*EcRPA(ispin)
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! EcRPA(ispin) = 1d0*EcRPA(ispin)
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call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:))
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! call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:))
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call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:))
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! call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:))
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!----------------------------------------------
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!----------------------------------------------
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! alpha-alpha block
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! alpha-alpha block
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@ -119,11 +119,11 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI(:,:,:,:), &
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI(:,:,:,:), &
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Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
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Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
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EcRPA(ispin) = 2d0*EcRPA(ispin)
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! EcRPA(ispin) = 2d0*EcRPA(ispin)
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! EcRPA(ispin) = 3d0*EcRPA(ispin)
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! EcRPA(ispin) = 3d0*EcRPA(ispin)
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call print_excitation('pp-RPA (N+2)',iblock,nVVt,Omega1t(:))
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! call print_excitation('pp-RPA (N+2)',iblock,nVVt,Omega1t(:))
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call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:))
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! call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:))
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!----------------------------------------------
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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! Compute T-matrix version of the self-energy
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@ -184,16 +184,16 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
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! Compute the ppRPA correlation energy
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! Compute the ppRPA correlation energy
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! ispin = 1
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ispin = 1
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! iblock = 3
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iblock = 3
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! call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eG0T0(:),ERI(:,:,:,:), &
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call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eG0T0(:),ERI(:,:,:,:), &
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! Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
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Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
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! ispin = 2
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ispin = 2
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! iblock = 4
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iblock = 4
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! call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eG0T0(:),ERI(:,:,:,:), &
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call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eG0T0(:),ERI(:,:,:,:), &
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! Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
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Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
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! EcRPA(1) = EcRPA(1) - EcRPA(2)
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EcRPA(1) = EcRPA(1) - EcRPA(2)
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! EcRPA(2) = 3d0*EcRPA(2)
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EcRPA(2) = 3d0*EcRPA(2)
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write(*,*)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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