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https://github.com/pfloos/quack
synced 2024-12-23 04:43:42 +01:00
clean up pp-RPA
This commit is contained in:
parent
27181b85e4
commit
6f11f0909f
@ -13,9 +13,9 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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T F F T T
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T F F F F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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F F F
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F F T
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# MCMP2
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# MCMP2
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F
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F
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# * unrestricted version available
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# * unrestricted version available
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@ -9,7 +9,7 @@
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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256 0.00001 T 5 T 0.0 F F T F F
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256 0.00001 T 5 T 0.0 F F F F F
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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F F T
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F F T
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# BSE: BSE dBSE dTDA evDyn
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# BSE: BSE dBSE dTDA evDyn
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@ -1,4 +1,4 @@
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subroutine linear_response_pp(ispin,ortho_eigvec,BSE,nBas,nC,nO,nV,nR,nOO,nVV, &
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subroutine linear_response_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV, &
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e,ERI,Omega1,X1,Y1,Omega2,X2,Y2,EcRPA)
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e,ERI,Omega1,X1,Y1,Omega2,X2,Y2,EcRPA)
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! Compute the p-p channel of the linear response: see Scuseria et al. JCP 139, 104113 (2013)
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! Compute the p-p channel of the linear response: see Scuseria et al. JCP 139, 104113 (2013)
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@ -8,8 +8,6 @@ subroutine linear_response_pp(ispin,ortho_eigvec,BSE,nBas,nC,nO,nV,nR,nOO,nVV, &
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! Input variables
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! Input variables
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logical,intent(in) :: ortho_eigvec
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logical,intent(in) :: BSE
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integer,intent(in) :: ispin,nBas,nC,nO,nV,nR
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integer,intent(in) :: ispin,nBas,nC,nO,nV,nR
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integer,intent(in) :: nOO
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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integer,intent(in) :: nVV
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@ -127,7 +125,7 @@ subroutine linear_response_pp(ispin,ortho_eigvec,BSE,nBas,nC,nO,nV,nR,nOO,nVV, &
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! Split the various quantities in p-p and h-h parts
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! Split the various quantities in p-p and h-h parts
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call sort_ppRPA(ortho_eigvec,nOO,nVV,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:))
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call sort_ppRPA(nOO,nVV,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:))
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! call matout(32,1,(Omega1(:) - Omega1(1))*HaToeV)
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! call matout(32,1,(Omega1(:) - Omega1(1))*HaToeV)
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@ -83,7 +83,7 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
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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,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eT,ERI, &
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call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,eT,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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! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
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! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
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@ -98,7 +98,7 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
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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,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eT,ERI, &
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call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,eT,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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! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
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! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
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@ -103,7 +103,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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! Compute linear response
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! Compute linear response
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,ERI_MO, &
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call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,ERI_MO, &
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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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@ -120,7 +120,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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! Compute linear response
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! Compute linear response
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,ERI_MO, &
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call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,ERI_MO, &
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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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@ -183,11 +183,11 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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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_MO, &
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call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,eG0T0,ERI_MO, &
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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_MO, &
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call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,eG0T0,ERI_MO, &
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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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@ -132,7 +132,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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! Compute linear response
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! Compute linear response
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, &
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call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, &
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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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!----------------------------------------------
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!----------------------------------------------
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@ -144,7 +144,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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! Compute linear response
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! Compute linear response
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, &
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call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, &
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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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!----------------------------------------------
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!----------------------------------------------
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@ -222,11 +222,11 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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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,eGT,ERI_MO, &
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call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, &
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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,eGT,ERI_MO, &
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call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, &
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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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@ -188,13 +188,13 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
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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,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, &
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call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, &
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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,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, &
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call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, &
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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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! Compute correlation part of the self-energy
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! Compute correlation part of the self-energy
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@ -305,11 +305,11 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
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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,eGT,ERI_MO, &
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call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, &
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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,eGT,ERI_MO, &
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call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, &
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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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@ -1,4 +1,4 @@
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subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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! Compute the metric matrix for pp-RPA
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! Compute the metric matrix for pp-RPA
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@ -7,7 +7,6 @@ subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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! Input variables
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! Input variables
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logical,intent(in) :: ortho_eigvec
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integer,intent(in) :: nOO
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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integer,intent(in) :: nVV
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double precision,intent(in) :: Omega(nOO+nVV)
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double precision,intent(in) :: Omega(nOO+nVV)
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@ -117,8 +116,6 @@ subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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! Orthogonalize eigenvectors
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! Orthogonalize eigenvectors
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if(ortho_eigvec) then
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! ! Find degenerate eigenvalues
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! ! Find degenerate eigenvalues
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deg1 = 1
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deg1 = 1
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@ -213,8 +210,6 @@ subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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! Z1 = matmul(Z1,O1)
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! Z1 = matmul(Z1,O1)
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! Z2 = matmul(Z2,O2)
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! Z2 = matmul(Z2,O2)
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end if
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! Define submatrices X1, Y1, X2, & Y2
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! Define submatrices X1, Y1, X2, & Y2
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X1(1:nVV,1:nVV) = + Z1( 1: nVV,1:nVV)
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X1(1:nVV,1:nVV) = + Z1( 1: nVV,1:nVV)
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