diff --git a/input/methods b/input/methods index 866c5e2..a2d73d0 100644 --- a/input/methods +++ b/input/methods @@ -13,9 +13,9 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* ufG0W0 ufGW - T F F F F + F F F F F # G0T0 evGT qsGT - F F F + T F F # MCMP2 F # * unrestricted version available diff --git a/src/GT/UG0T0.f90 b/src/GT/UG0T0.f90 index 5097372..33217db 100644 --- a/src/GT/UG0T0.f90 +++ b/src/GT/UG0T0.f90 @@ -115,7 +115,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & !---------------------------------------------- ispin = 1 - iblock = 1 + iblock = 3 ! iblock = 1 ! Compute linear response @@ -135,7 +135,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & !---------------------------------------------- ispin = 2 - iblock = 2 + iblock = 4 ! Compute linear response @@ -155,7 +155,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & !---------------------------------------------- ispin = 2 - iblock = 3 + iblock = 7 ! Compute linear response @@ -180,14 +180,14 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & !alpha-beta block - iblock = 1 + iblock = 3 call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHab,nPab, & ERI_aaaa,ERI_aabb,ERI_bbbb,X1ab,Y1ab, & rho1ab,X2ab,Y2ab,rho2ab) !alpha-alpha block - iblock = 2 + iblock = 4 call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHaa,nPaa, & ERI_aaaa,ERI_aabb,ERI_bbbb,X1aa,Y1aa, & @@ -195,7 +195,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & !beta-beta block - iblock = 3 + iblock = 7 call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHbb,nPbb, & ERI_aaaa,ERI_aabb,ERI_bbbb,X1bb,Y1bb, & @@ -250,7 +250,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & !alpha-beta block ispin = 1 - iblock = 1 + iblock = 3 call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & nPab,nHaa,nHab,nHbb,nHab,1d0,eG0T0,ERI_aaaa, & @@ -260,7 +260,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & !alpha-alpha block ispin = 2 - iblock = 2 + iblock = 4 call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & nPaa,nHaa,nHab,nHbb,nHaa,1d0,eG0T0,ERI_aaaa, & @@ -271,7 +271,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & !beta-beta block - iblock = 3 + iblock = 7 call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & nPbb,nHaa,nHab,nHbb,nHbb,1d0,eG0T0,ERI_aaaa, &