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AC@BSE@GT

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This commit is contained in:
Pierre-Francois Loos 2021-10-18 23:12:43 +02:00
parent 22aeccb222
commit 871e657d08
11 changed files with 266 additions and 48 deletions
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4
input/options
View File

@ -11,8 +11,8 @@
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.00001 T 5 T 0.0 F F F F F
# ACFDT: AC Kx XBS
F F T
T F T
# BSE: BSE dBSE dTDA evDyn
F T T F
T F T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

12
src/LR/linear_response_B_pp.f90
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@ -1,4 +1,4 @@
subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,B_pp)
! Compute the B matrix of the pp channel
@ -9,6 +9,7 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
integer,intent(in) :: ispin
integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
double precision,intent(in) :: lambda
double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
! Local variables
@ -33,7 +34,7 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
do j=i,nO
ij = ij + 1
B_pp(ab,ij) = (ERI(a,b,i,j) + ERI(a,b,j,i))/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
B_pp(ab,ij) = lambda*(ERI(a,b,i,j) + ERI(a,b,j,i))/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
end do
end do
@ -55,7 +56,7 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
do j=nC+1,nO
ij = ij + 1
B_pp(ab,ij) = ERI(a,b,i,j)
B_pp(ab,ij) = lambda*ERI(a,b,i,j)
end do
end do
@ -77,7 +78,7 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
do j=i+1,nO
ij = ij + 1
B_pp(ab,ij) = ERI(a,b,i,j) - ERI(a,b,j,i)
B_pp(ab,ij) = lambda*(ERI(a,b,i,j) - ERI(a,b,j,i))
end do
end do
@ -86,7 +87,4 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
end if
! print*,'B pp-matrix'
! call matout(nVV,nOO,B_pp)
end subroutine linear_response_B_pp

12
src/LR/linear_response_C_pp.f90
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@ -1,4 +1,4 @@
subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C_pp)
! Compute the C matrix of the pp channel
@ -9,6 +9,7 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
integer,intent(in) :: ispin
integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
double precision,intent(in) :: lambda
double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
! Local variables
@ -41,7 +42,7 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
cd = cd + 1
C_pp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ (ERI(a,b,c,d) + ERI(a,b,d,c))/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
+ lambda*(ERI(a,b,c,d) + ERI(a,b,d,c))/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
end do
end do
@ -64,7 +65,7 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
cd = cd + 1
C_pp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ ERI(a,b,c,d) - ERI(a,b,d,c)
+ lambda*(ERI(a,b,c,d) - ERI(a,b,d,c))
end do
end do
@ -87,7 +88,7 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
cd = cd + 1
C_pp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ ERI(a,b,c,d)
+ lambda*ERI(a,b,c,d)
end do
end do
@ -96,7 +97,4 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
end if
! print*,'C pp-matrix'
! call matout(nVV,nVV,C_pp)
end subroutine linear_response_C_pp

12
src/LR/linear_response_D_pp.f90
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@ -1,4 +1,4 @@
subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D_pp)
! Compute the D matrix of the pp channel
@ -9,6 +9,7 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
integer,intent(in) :: ispin
integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
double precision,intent(in) :: lambda
double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
! Local variables
@ -41,7 +42,7 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
kl = kl + 1
D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ (ERI(i,j,k,l) + ERI(i,j,l,k))/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
+ lambda*(ERI(i,j,k,l) + ERI(i,j,l,k))/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
end do
end do
@ -64,7 +65,7 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
kl = kl + 1
D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ ERI(i,j,k,l) - ERI(i,j,l,k)
+ lambda*(ERI(i,j,k,l) - ERI(i,j,l,k))
end do
end do
@ -87,7 +88,7 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
kl = kl + 1
D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ ERI(i,j,k,l)
+ lambda*ERI(i,j,k,l)
end do
end do
@ -96,7 +97,4 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
end if
! print*,'D pp-matrix'
! call matout(nOO,nOO,D_pp)
end subroutine linear_response_D_pp

10
src/LR/linear_response_pp.f90
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@ -1,5 +1,4 @@
subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV, &
e,ERI,Omega1,X1,Y1,Omega2,X2,Y2,EcRPA)
subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Omega1,X1,Y1,Omega2,X2,Y2,EcRPA)
! Compute the p-p channel of the linear response: see Scuseria et al. JCP 139, 104113 (2013)
@ -17,6 +16,7 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV, &
integer,intent(in) :: nR
integer,intent(in) :: nOO
integer,intent(in) :: nVV
double precision,intent(in) :: lambda
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
@ -60,8 +60,8 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV, &
! Build B, C and D matrices for the pp channel
call linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C)
call linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D)
call linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C)
call linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D)
if(TDA) then
@ -75,7 +75,7 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV, &
else
call linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B)
call linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,B)
! Diagonal blocks

4
src/MBPT/Bethe_Salpeter_Tmatrix.f90
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@ -83,7 +83,7 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
ispin = 1
iblock = 3
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,eT,ERI, &
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eT,ERI, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
@ -98,7 +98,7 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
ispin = 2
iblock = 4
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,eT,ERI, &
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eT,ERI, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)

8
src/MBPT/G0T0.f90
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@ -103,7 +103,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
! Compute linear response
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,ERI_MO, &
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eHF,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
! EcRPA(ispin) = 1d0*EcRPA(ispin)
@ -120,7 +120,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
! Compute linear response
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,ERI_MO, &
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eHF,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
! EcRPA(ispin) = 2d0*EcRPA(ispin)
@ -183,11 +183,11 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
ispin = 1
iblock = 3
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,eG0T0,ERI_MO, &
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eG0T0,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
ispin = 2
iblock = 4
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,eG0T0,ERI_MO, &
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eG0T0,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)

8
src/MBPT/evGT.f90
View File

@ -132,7 +132,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
! Compute linear response
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, &
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
!----------------------------------------------
@ -144,7 +144,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
! Compute linear response
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, &
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
!----------------------------------------------
@ -222,11 +222,11 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
ispin = 1
iblock = 3
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, &
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
ispin = 2
iblock = 4
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, &
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)

8
src/MBPT/qsGT.f90
View File

@ -188,13 +188,13 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
ispin = 1
iblock = 3
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, &
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
ispin = 2
iblock = 4
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, &
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
! Compute correlation part of the self-energy
@ -305,11 +305,11 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
ispin = 1
iblock = 3
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, &
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
ispin = 2
iblock = 4
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, &
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)

224
src/RPA/ACFDT_Tmatrix.f90 Normal file
View File

@ -0,0 +1,224 @@
subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,rho1t,rho2t, &
ERI,eT,eGT,EcAC)
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem for the T-matrix
implicit none
include 'parameters.h'
include 'quadrature.h'
! Input variables
logical,intent(in) :: doXBS
logical,intent(in) :: exchange_kernel
logical,intent(in) :: dRPA
logical,intent(in) :: TDA_T
logical,intent(in) :: TDA
logical,intent(in) :: BSE
logical,intent(in) :: singlet
logical,intent(in) :: triplet
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
integer,intent(in) :: nOOs
integer,intent(in) :: nOOt
integer,intent(in) :: nVVs
integer,intent(in) :: nVVt
double precision,intent(in) :: eT(nBas)
double precision,intent(in) :: eGT(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: Omega1s(nVVs)
double precision,intent(in) :: X1s(nVVs,nVVs)
double precision,intent(in) :: Y1s(nOOs,nVVs)
double precision,intent(in) :: Omega2s(nOOs)
double precision,intent(in) :: X2s(nVVs,nOOs)
double precision,intent(in) :: Y2s(nOOs,nOOs)
double precision,intent(in) :: rho1s(nBas,nBas,nVVs)
double precision,intent(in) :: rho2s(nBas,nBas,nOOs)
double precision,intent(in) :: Omega1t(nVVt)
double precision,intent(in) :: X1t(nVVt,nVVt)
double precision,intent(in) :: Y1t(nOOt,nVVt)
double precision,intent(in) :: Omega2t(nOOt)
double precision,intent(in) :: X2t(nVVt,nOOt)
double precision,intent(in) :: Y2t(nOOt,nOOt)
double precision,intent(in) :: rho1t(nBas,nBas,nVVt)
double precision,intent(in) :: rho2t(nBas,nBas,nOOt)
! Local variables
integer :: ispin
integer :: isp_T
integer :: iblock
integer :: iAC
double precision :: lambda
double precision,allocatable :: Ec(:,:)
double precision :: EcRPA(nspin)
double precision,allocatable :: TA(:,:)
double precision,allocatable :: TB(:,:)
double precision,allocatable :: Omega(:,:)
double precision,allocatable :: XpY(:,:,:)
double precision,allocatable :: XmY(:,:,:)
! Output variables
double precision,intent(out) :: EcAC(nspin)
! Memory allocation
allocate(Ec(nAC,nspin))
allocate(TA(nS,nS),TB(nS,nS),Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
! Antisymmetrized kernel version
if(exchange_kernel) then
write(*,*)
write(*,*) '*** Exchange kernel version ***'
write(*,*)
end if
EcAC(:) = 0d0
Ec(:,:) = 0d0
! Singlet manifold
if(singlet) then
ispin = 1
write(*,*) '--------------'
write(*,*) 'Singlet states'
write(*,*) '--------------'
write(*,*)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)'
write(*,*) '-----------------------------------------------------------------------------------'
do iAC=1,nAC
lambda = rAC(iAC)
if(doXBS) then
isp_T = 1
iblock = 3
! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, &
! Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T))
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
isp_T = 2
iblock = 4
! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, &
! Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T))
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
end if
call linear_response_Tmatrix(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
end do
EcAC(ispin) = 0.5d0*dot_product(wAC,Ec(:,ispin))
if(exchange_kernel) EcAC(ispin) = 0.5d0*EcAC(ispin)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,*)
end if
! Triplet manifold
if(triplet) then
ispin = 2
write(*,*) '--------------'
write(*,*) 'Triplet states'
write(*,*) '--------------'
write(*,*)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)'
write(*,*) '-----------------------------------------------------------------------------------'
do iAC=1,nAC
lambda = rAC(iAC)
if(doXBS) then
isp_T = 1
iblock = 3
! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, &
! Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T))
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
isp_T = 2
iblock = 4
! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, &
! Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T))
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
end if
call linear_response_Tmatrix(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
end do
EcAC(ispin) = 0.5d0*dot_product(wAC,Ec(:,ispin))
if(exchange_kernel) EcAC(ispin) = 1.5d0*EcAC(ispin)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,*)
end if
end subroutine ACFDT_Tmatrix

12
src/RPA/ppRPA.f90
View File

@ -62,9 +62,9 @@ subroutine ppRPA(TDA,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,e)
allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), &
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,1d0,e,ERI, &
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
Ec_ppRPA(ispin))
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin))
@ -91,9 +91,9 @@ subroutine ppRPA(TDA,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,e)
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,1d0,e,ERI, &
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
Ec_ppRPA(ispin))
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin))