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UG0T0

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This commit is contained in:
EnzoMonino 2022-02-15 14:08:11 +01:00
parent 86f501cb78
commit ab27723b51
2 changed files with 11 additions and 11 deletions
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4
input/methods
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@ -13,9 +13,9 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
T F F F F F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F T F F
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

18
src/GT/UG0T0.f90
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@ -115,7 +115,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
!---------------------------------------------- !----------------------------------------------
ispin = 1 ispin = 1
iblock = 1 iblock = 3
! iblock = 1 ! iblock = 1
! Compute linear response ! Compute linear response
@ -135,7 +135,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
!---------------------------------------------- !----------------------------------------------
ispin = 2 ispin = 2
iblock = 2 iblock = 4
! Compute linear response ! Compute linear response
@ -155,7 +155,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
!---------------------------------------------- !----------------------------------------------
ispin = 2 ispin = 2
iblock = 3 iblock = 7
! Compute linear response ! Compute linear response
@ -180,14 +180,14 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
!alpha-beta block !alpha-beta block
iblock = 1 iblock = 3
call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHab,nPab, & call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHab,nPab, &
ERI_aaaa,ERI_aabb,ERI_bbbb,X1ab,Y1ab, & ERI_aaaa,ERI_aabb,ERI_bbbb,X1ab,Y1ab, &
rho1ab,X2ab,Y2ab,rho2ab) rho1ab,X2ab,Y2ab,rho2ab)
!alpha-alpha block !alpha-alpha block
iblock = 2 iblock = 4
call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHaa,nPaa, & call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHaa,nPaa, &
ERI_aaaa,ERI_aabb,ERI_bbbb,X1aa,Y1aa, & 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 !beta-beta block
iblock = 3 iblock = 7
call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHbb,nPbb, & call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHbb,nPbb, &
ERI_aaaa,ERI_aabb,ERI_bbbb,X1bb,Y1bb, & 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 !alpha-beta block
ispin = 1 ispin = 1
iblock = 1 iblock = 3
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
nPab,nHaa,nHab,nHbb,nHab,1d0,eG0T0,ERI_aaaa, & 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 !alpha-alpha block
ispin = 2 ispin = 2
iblock = 2 iblock = 4
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
nPaa,nHaa,nHab,nHbb,nHaa,1d0,eG0T0,ERI_aaaa, & 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 !beta-beta block
iblock = 3 iblock = 7
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
nPbb,nHaa,nHab,nHbb,nHbb,1d0,eG0T0,ERI_aaaa, & nPbb,nHaa,nHab,nHbb,nHbb,1d0,eG0T0,ERI_aaaa, &