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UG0T0
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@ -13,9 +13,9 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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T F F F F
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F F F F F
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# G0T0 evGT qsGT
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F F F
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T F F
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# MCMP2
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F
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# * unrestricted version available
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@ -115,7 +115,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
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!----------------------------------------------
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ispin = 1
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iblock = 1
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iblock = 3
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! iblock = 1
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! Compute linear response
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@ -135,7 +135,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
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!----------------------------------------------
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ispin = 2
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iblock = 2
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iblock = 4
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! Compute linear response
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@ -155,7 +155,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
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!----------------------------------------------
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ispin = 2
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iblock = 3
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iblock = 7
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! Compute linear response
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@ -180,14 +180,14 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
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!alpha-beta block
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iblock = 1
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iblock = 3
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call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHab,nPab, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,X1ab,Y1ab, &
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rho1ab,X2ab,Y2ab,rho2ab)
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!alpha-alpha block
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iblock = 2
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iblock = 4
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call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHaa,nPaa, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,X1aa,Y1aa, &
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@ -195,7 +195,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
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!beta-beta block
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iblock = 3
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iblock = 7
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call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHbb,nPbb, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,X1bb,Y1bb, &
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@ -250,7 +250,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
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!alpha-beta block
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ispin = 1
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iblock = 1
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iblock = 3
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call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPab,nHaa,nHab,nHbb,nHab,1d0,eG0T0,ERI_aaaa, &
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@ -260,7 +260,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
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!alpha-alpha block
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ispin = 2
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iblock = 2
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iblock = 4
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call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPaa,nHaa,nHab,nHbb,nHaa,1d0,eG0T0,ERI_aaaa, &
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@ -271,7 +271,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
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!beta-beta block
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iblock = 3
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iblock = 7
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call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPbb,nHaa,nHab,nHbb,nHbb,1d0,eG0T0,ERI_aaaa, &
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