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clean up pp-RPA

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This commit is contained in:
Pierre-Francois Loos 2021-10-18 21:41:03 +02:00
parent 27181b85e4
commit 6f11f0909f
8 changed files with 20 additions and 27 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 T T T F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F T
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

2
input/options
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@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3 256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # 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 T F F 256 0.00001 T 5 T 0.0 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn

6
src/LR/linear_response_pp.f90
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@ -1,4 +1,4 @@
subroutine linear_response_pp(ispin,ortho_eigvec,BSE,nBas,nC,nO,nV,nR,nOO,nVV, & subroutine linear_response_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV, &
e,ERI,Omega1,X1,Y1,Omega2,X2,Y2,EcRPA) 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) ! Compute the p-p channel of the linear response: see Scuseria et al. JCP 139, 104113 (2013)
@ -8,8 +8,6 @@ subroutine linear_response_pp(ispin,ortho_eigvec,BSE,nBas,nC,nO,nV,nR,nOO,nVV, &
! Input variables ! Input variables
logical,intent(in) :: ortho_eigvec
logical,intent(in) :: BSE
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR integer,intent(in) :: ispin,nBas,nC,nO,nV,nR
integer,intent(in) :: nOO integer,intent(in) :: nOO
integer,intent(in) :: nVV integer,intent(in) :: nVV
@ -127,7 +125,7 @@ subroutine linear_response_pp(ispin,ortho_eigvec,BSE,nBas,nC,nO,nV,nR,nOO,nVV, &
! Split the various quantities in p-p and h-h parts ! Split the various quantities in p-p and h-h parts
call sort_ppRPA(ortho_eigvec,nOO,nVV,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:)) call sort_ppRPA(nOO,nVV,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:))
! call matout(32,1,(Omega1(:) - Omega1(1))*HaToeV) ! call matout(32,1,(Omega1(:) - Omega1(1))*HaToeV)

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 ispin = 1
iblock = 3 iblock = 3
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eT,ERI, & call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,eT,ERI, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) 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) ! 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 ispin = 2
iblock = 4 iblock = 4
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eT,ERI, & call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,eT,ERI, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) 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) ! 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 ! Compute linear response
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,ERI_MO, & call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
! EcRPA(ispin) = 1d0*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 ! Compute linear response
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,ERI_MO, & call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
! EcRPA(ispin) = 2d0*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 ispin = 1
iblock = 3 iblock = 3
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eG0T0,ERI_MO, & call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,eG0T0,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
ispin = 2 ispin = 2
iblock = 4 iblock = 4
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eG0T0,ERI_MO, & call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,eG0T0,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2) EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2) EcRPA(2) = 3d0*EcRPA(2)

8
src/MBPT/evGT.f90
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@ -132,7 +132,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
! Compute linear response ! Compute linear response
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, & call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) 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 ! Compute linear response
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, & call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
!---------------------------------------------- !----------------------------------------------
@ -222,11 +222,11 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
ispin = 1 ispin = 1
iblock = 3 iblock = 3
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, & call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
ispin = 2 ispin = 2
iblock = 4 iblock = 4
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, & call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2) EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2) EcRPA(2) = 3d0*EcRPA(2)

8
src/MBPT/qsGT.f90
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@ -188,13 +188,13 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
ispin = 1 ispin = 1
iblock = 3 iblock = 3
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, & call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
ispin = 2 ispin = 2
iblock = 4 iblock = 4
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, & call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
! Compute correlation part of the self-energy ! 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 ispin = 1
iblock = 3 iblock = 3
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, & call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
ispin = 2 ispin = 2
iblock = 4 iblock = 4
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, & call linear_response_pp(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2) EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2) EcRPA(2) = 3d0*EcRPA(2)

7
src/RPA/sort_ppRPA.f90
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@ -1,4 +1,4 @@
subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2) subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
! Compute the metric matrix for pp-RPA ! Compute the metric matrix for pp-RPA
@ -7,7 +7,6 @@ subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
! Input variables ! Input variables
logical,intent(in) :: ortho_eigvec
integer,intent(in) :: nOO integer,intent(in) :: nOO
integer,intent(in) :: nVV integer,intent(in) :: nVV
double precision,intent(in) :: Omega(nOO+nVV) double precision,intent(in) :: Omega(nOO+nVV)
@ -117,8 +116,6 @@ subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
! Orthogonalize eigenvectors ! Orthogonalize eigenvectors
if(ortho_eigvec) then
! ! Find degenerate eigenvalues ! ! Find degenerate eigenvalues
deg1 = 1 deg1 = 1
@ -213,8 +210,6 @@ subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
! Z1 = matmul(Z1,O1) ! Z1 = matmul(Z1,O1)
! Z2 = matmul(Z2,O2) ! Z2 = matmul(Z2,O2)
end if
! Define submatrices X1, Y1, X2, & Y2 ! Define submatrices X1, Y1, X2, & Y2
X1(1:nVV,1:nVV) = + Z1( 1: nVV,1:nVV) X1(1:nVV,1:nVV) = + Z1( 1: nVV,1:nVV)