mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
clean up UGW
This commit is contained in:
parent
76230b7990
commit
2d61eaa29f
@ -15,5 +15,5 @@
|
||||
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
|
||||
F F F F F F
|
||||
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
|
||||
F F F F T F
|
||||
F F F F F F
|
||||
# * unrestricted version available
|
||||
|
||||
@ -11,7 +11,7 @@
|
||||
# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
|
||||
256 0.00001 T 5 T 0.0 F F
|
||||
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
|
||||
256 0.00001 T 5 T 0.1 T F
|
||||
256 0.00001 T 5 F 0.0 T F
|
||||
# ACFDT: AC Kx XBS
|
||||
F F T
|
||||
# BSE: phBSE phBSE2 ppBSE dBSE dTDA
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
|
||||
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
|
||||
ERI,dipole_int,PHF,cHF,eHF)
|
||||
ERI,dipole_int,eHF)
|
||||
|
||||
! Perform ehG0T0 calculation
|
||||
|
||||
@ -37,8 +37,6 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: cHF(nBas,nBas)
|
||||
double precision,intent(in) :: PHF(nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,PHF,cHF,eHF)
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
||||
|
||||
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
|
||||
|
||||
@ -32,9 +32,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: ERHF
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: cHF(nBas,nBas)
|
||||
double precision,intent(in) :: PHF(nBas,nBas)
|
||||
double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
@ -101,9 +99,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
|
||||
|
||||
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
|
||||
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI_MO,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eHF,ERI_MO,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eHF,ERI_MO,Dpp)
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eHF,ERI,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eHF,ERI,Dpp)
|
||||
|
||||
call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
|
||||
|
||||
@ -123,9 +121,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
|
||||
|
||||
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
|
||||
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI_MO,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eHF,ERI_MO,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eHF,ERI_MO,Dpp)
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eHF,ERI,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eHF,ERI,Dpp)
|
||||
|
||||
call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
|
||||
|
||||
@ -139,10 +137,10 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
|
||||
!----------------------------------------------
|
||||
|
||||
iblock = 3
|
||||
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
|
||||
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
|
||||
|
||||
iblock = 4
|
||||
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
|
||||
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
|
||||
|
||||
call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, &
|
||||
Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z)
|
||||
@ -179,9 +177,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
|
||||
|
||||
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
|
||||
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI_MO,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI_MO,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI_MO,Dpp)
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
|
||||
|
||||
call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
|
||||
|
||||
@ -192,9 +190,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
|
||||
|
||||
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
|
||||
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI_MO,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI_MO,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI_MO,Dpp)
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)
|
||||
|
||||
call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
|
||||
|
||||
@ -211,7 +209,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
|
||||
|
||||
call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
|
||||
Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, &
|
||||
ERI_MO,dipole_int,eHF,eGT,EcBSE)
|
||||
ERI,dipole_int,eHF,eGT,EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
@ -247,7 +245,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
|
||||
|
||||
call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
|
||||
nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, &
|
||||
Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eHF,eGT,EcBSE)
|
||||
Om2t,X2t,Y2t,rho1t,rho2t,ERI,eHF,eGT,EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
@ -273,7 +271,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
|
||||
|
||||
call GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt, &
|
||||
Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, &
|
||||
ERI_MO,dipole_int,eHF,eGT,EcBSE)
|
||||
ERI,dipole_int,eHF,eGT,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
||||
@ -86,10 +86,10 @@ subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted
|
||||
if(unrestricted) then
|
||||
call UG0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
||||
dipole_int_aa,dipole_int_bb,cHF,epsHF)
|
||||
else
|
||||
call G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,PHF,cHF,epsHF)
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
|
||||
end if
|
||||
call wall_time(end_GT)
|
||||
|
||||
@ -107,12 +107,12 @@ subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted
|
||||
|
||||
call wall_time(start_GT)
|
||||
if(unrestricted) then
|
||||
call evUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
||||
call evUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
|
||||
PHF,cHF,epsHF)
|
||||
cHF,epsHF)
|
||||
else
|
||||
call evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,PHF,cHF,epsHF)
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
|
||||
end if
|
||||
call wall_time(end_GT)
|
||||
|
||||
@ -157,7 +157,9 @@ subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted
|
||||
print*,'Unrestricted version of G0T0eh not yet implemented! Sorry.'
|
||||
else
|
||||
call G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,PHF,cHF,epsHF)
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
|
||||
call soG0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
|
||||
end if
|
||||
call wall_time(end_GT)
|
||||
|
||||
@ -178,7 +180,7 @@ subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted
|
||||
print*,'Unrestricted version of evGTeh not yet implemented! Sorry.'
|
||||
else
|
||||
call evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
|
||||
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,PHF,cHF,epsHF)
|
||||
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
|
||||
end if
|
||||
call wall_time(end_GT)
|
||||
|
||||
|
||||
@ -1,7 +1,7 @@
|
||||
subroutine UG0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA, &
|
||||
spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV, &
|
||||
nR,nS,ENuc,EUHF,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
||||
dipole_int_aa,dipole_int_bb,cHF,eHF)
|
||||
|
||||
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
|
||||
|
||||
@ -34,7 +34,6 @@ subroutine UG0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA, &
|
||||
double precision,intent(in) :: EUHF
|
||||
double precision,intent(in) :: eHF(nBas,nspin)
|
||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: PHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
|
||||
|
||||
@ -1,6 +1,5 @@
|
||||
subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
|
||||
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,PHF, &
|
||||
cHF,eHF)
|
||||
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
||||
|
||||
! Perform self-consistent eigenvalue-only ehGT calculation
|
||||
|
||||
@ -36,10 +35,8 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: PHF(nBas,nBas)
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: cHF(nBas,nBas)
|
||||
double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
@ -122,14 +119,14 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
|
||||
|
||||
! Compute screening
|
||||
|
||||
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO,Aph)
|
||||
if(.not.TDA_T) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
|
||||
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,Aph)
|
||||
if(.not.TDA_T) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
|
||||
call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
|
||||
! Compute spectral weights
|
||||
|
||||
call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY,XmY,rhoL,rhoR)
|
||||
call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
|
||||
|
||||
! Compute correlation part of the self-energy
|
||||
|
||||
@ -224,7 +221,7 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
|
||||
|
||||
! if(BSE) then
|
||||
|
||||
! call Bethe_Salpeter(BSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eGW,eGW,EcBSE)
|
||||
! call Bethe_Salpeter(BSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGW,eGW,EcBSE)
|
||||
|
||||
! if(exchange_kernel) then
|
||||
|
||||
@ -258,7 +255,7 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
|
||||
|
||||
! end if
|
||||
|
||||
! call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE)
|
||||
! call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,EcBSE)
|
||||
|
||||
! write(*,*)
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
@ -275,7 +272,7 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
|
||||
|
||||
! if(ppBSE) then
|
||||
|
||||
! call Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcppBSE)
|
||||
! call Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcppBSE)
|
||||
|
||||
! write(*,*)
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
@ -297,7 +294,7 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
|
||||
!
|
||||
! call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
|
||||
! call spatial_to_spin_MO_energy(nBas,eGW,nBas2,seGW)
|
||||
! call spatial_to_spin_ERI(nBas,ERI_MO,nBas2,sERI)
|
||||
! call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
|
||||
!
|
||||
! call Bethe_Salpeter_pp_so(TDA_W,TDA,singlet,triplet,eta,nBas2,nC2,nO2,nV2,nR2,nS2,sERI,dipole_int,seHF,seGW,EcppBSE)
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,PHF,cHF,eHF)
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
||||
|
||||
! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
|
||||
|
||||
@ -33,10 +33,8 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: ERHF
|
||||
double precision,intent(in) :: PHF(nBas,nBas)
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: cHF(nBas,nBas)
|
||||
double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
|
||||
|
||||
@ -129,9 +127,9 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
|
||||
|
||||
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
|
||||
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI_MO,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI_MO,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI_MO,Dpp)
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
|
||||
|
||||
call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
|
||||
|
||||
@ -148,9 +146,9 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
|
||||
|
||||
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
|
||||
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI_MO,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI_MO,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI_MO,Dpp)
|
||||
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
|
||||
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
|
||||
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)
|
||||
|
||||
call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
|
||||
|
||||
@ -164,10 +162,10 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
|
||||
!----------------------------------------------
|
||||
|
||||
iblock = 3
|
||||
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
|
||||
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
|
||||
|
||||
iblock = 4
|
||||
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
|
||||
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
|
||||
|
||||
call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nooS,nVVt,nOOt,nVVt,eGT,Om1s,rho1s,Om2s,rho2s, &
|
||||
Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z)
|
||||
@ -233,7 +231,7 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
|
||||
|
||||
call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
|
||||
Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, &
|
||||
ERI_MO,dipole_int,eGT,eGT,EcBSE)
|
||||
ERI,dipole_int,eGT,eGT,EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
@ -269,7 +267,7 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
|
||||
|
||||
call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
|
||||
nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, &
|
||||
Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcBSE)
|
||||
Om2t,X2t,Y2t,rho1t,rho2t,ERI,eGT,eGT,EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
|
||||
@ -1,7 +1,7 @@
|
||||
subroutine evUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
|
||||
TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip,&
|
||||
eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_aaaa, &
|
||||
ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
||||
ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF)
|
||||
|
||||
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
|
||||
|
||||
@ -35,7 +35,6 @@ subroutine evUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
|
||||
double precision,intent(in) :: EUHF
|
||||
double precision,intent(in) :: eHF(nBas,nspin)
|
||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: PHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,PHF,cHF,eHF)
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
||||
|
||||
! Perform G0W0 calculation
|
||||
|
||||
@ -36,8 +36,6 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: cHF(nBas,nBas)
|
||||
double precision,intent(in) :: PHF(nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
||||
@ -85,10 +85,10 @@ subroutine GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF
|
||||
if(unrestricted) then
|
||||
call UG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
||||
dipole_int_aa,dipole_int_bb,cHF,epsHF)
|
||||
else
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,PHF,cHF,epsHF)
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
|
||||
end if
|
||||
call wall_time(end_GW)
|
||||
|
||||
@ -106,12 +106,12 @@ subroutine GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF
|
||||
|
||||
call wall_time(start_GW)
|
||||
if(unrestricted) then
|
||||
call evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
||||
eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
|
||||
PHF,cHF,epsHF)
|
||||
call evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA, &
|
||||
spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,epsHF)
|
||||
else
|
||||
call evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
|
||||
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,PHF,cHF,epsHF)
|
||||
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
|
||||
end if
|
||||
call wall_time(end_GW)
|
||||
|
||||
|
||||
@ -62,7 +62,6 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
|
||||
|
||||
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f
|
||||
|
||||
|
||||
end do
|
||||
|
||||
if(nIt == maxIt) then
|
||||
|
||||
@ -23,7 +23,7 @@ double precision function GW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho)
|
||||
! Local variables
|
||||
|
||||
integer :: i,a,m
|
||||
double precision :: eps
|
||||
double precision :: num,eps
|
||||
|
||||
! Initialize
|
||||
|
||||
@ -34,7 +34,8 @@ double precision function GW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho)
|
||||
do i=nC+1,nO
|
||||
do m=1,nS
|
||||
eps = w - e(i) + Om(m)
|
||||
GW_SigC = GW_SigC + 2d0*rho(p,i,m)**2*eps/(eps**2 + eta**2)
|
||||
num = 2d0*rho(p,i,m)**2
|
||||
GW_SigC = GW_SigC + num*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -43,7 +44,8 @@ double precision function GW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho)
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
eps = w - e(a) - Om(m)
|
||||
GW_SigC = GW_SigC + 2d0*rho(p,a,m)**2*eps/(eps**2 + eta**2)
|
||||
num = 2d0*rho(p,a,m)**2
|
||||
GW_SigC = GW_SigC + num*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
@ -23,7 +23,7 @@ double precision function GW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho)
|
||||
! Local variables
|
||||
|
||||
integer :: i,a,m
|
||||
double precision :: eps
|
||||
double precision :: num,eps
|
||||
|
||||
! Initialize
|
||||
|
||||
@ -34,7 +34,8 @@ double precision function GW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho)
|
||||
do i=nC+1,nO
|
||||
do m=1,nS
|
||||
eps = w - e(i) + Om(m)
|
||||
GW_dSigC = GW_dSigC - 2d0*rho(p,i,m)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
num = 2d0*rho(p,i,m)**2
|
||||
GW_dSigC = GW_dSigC - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -43,7 +44,8 @@ double precision function GW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho)
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
eps = w - e(a) - Om(m)
|
||||
GW_dSigC = GW_dSigC - 2d0*rho(p,a,m)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
num = 2d0*rho(p,a,m)**2
|
||||
GW_dSigC = GW_dSigC - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
||||
dipole_int_aa,dipole_int_bb,cHF,eHF)
|
||||
|
||||
! Perform unrestricted G0W0 calculation
|
||||
|
||||
@ -40,7 +40,6 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
|
||||
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: eHF(nBas,nspin)
|
||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: PHF(nBas,nBas,nspin)
|
||||
|
||||
! Local variables
|
||||
|
||||
@ -153,8 +152,8 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
|
||||
! Find graphical solution of the QP equation
|
||||
|
||||
do is=1,nspin
|
||||
call UGW_QP_graph(nBas,nC(is),nO(is),nV(is),nR(is),nS_sc,eta,eHF(:,is), &
|
||||
OmRPA,rho_RPA(:,:,:,is),eGWlin(:,is),eGW(:,is))
|
||||
call UGW_QP_graph(eta,nBas,nC(is),nO(is),nV(is),nR(is),nS_sc,eHF(:,is), &
|
||||
OmRPA,rho_RPA(:,:,:,is),eHF(:,is),eGW(:,is),Z(:,is))
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine UGW_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
|
||||
subroutine UGW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
|
||||
|
||||
! Compute the graphical solution of the QP equation
|
||||
|
||||
@ -15,7 +15,7 @@ subroutine UGW_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS,nspin)
|
||||
|
||||
double precision,intent(in) :: eGWlin(nBas)
|
||||
@ -24,9 +24,9 @@ subroutine UGW_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
|
||||
|
||||
integer :: p
|
||||
integer :: nIt
|
||||
integer,parameter :: maxIt = 10
|
||||
integer,parameter :: maxIt = 64
|
||||
double precision,parameter :: thresh = 1d-6
|
||||
double precision,external :: USigmaC,dUSigmaC
|
||||
double precision,external :: UGW_SigC,UGW_dSigC
|
||||
double precision :: sigC,dsigC
|
||||
double precision :: f,df
|
||||
double precision :: w
|
||||
@ -34,6 +34,7 @@ subroutine UGW_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: eGW(nBas)
|
||||
double precision,intent(out) :: Z(nBas)
|
||||
|
||||
! Run Newton's algorithm to find the root
|
||||
|
||||
@ -52,15 +53,14 @@ subroutine UGW_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
|
||||
|
||||
nIt = nIt + 1
|
||||
|
||||
sigC = USigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
|
||||
dsigC = dUSigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
|
||||
sigC = UGW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGWlin,Om,rho)
|
||||
dsigC = UGW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGWlin,Om,rho)
|
||||
f = w - eHF(p) - sigC
|
||||
df = 1d0 - dsigC
|
||||
df = 1d0/(1d0 - dsigC)
|
||||
|
||||
w = w - f/df
|
||||
w = w - df*f
|
||||
|
||||
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f,sigC
|
||||
|
||||
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f
|
||||
|
||||
end do
|
||||
|
||||
@ -72,6 +72,7 @@ subroutine UGW_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
|
||||
else
|
||||
|
||||
eGW(p) = w
|
||||
Z(p) = df
|
||||
|
||||
write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGW(p)*HaToeV
|
||||
write(*,*)
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
double precision function USigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
|
||||
double precision function UGW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho)
|
||||
|
||||
! Compute diagonal of the correlation part of the self-energy
|
||||
|
||||
@ -17,32 +17,36 @@ double precision function USigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,a,jb
|
||||
double precision :: eps
|
||||
double precision :: num,eps
|
||||
|
||||
! Initialize
|
||||
|
||||
USigmaC = 0d0
|
||||
UGW_SigC = 0d0
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do i=nC+1,nO
|
||||
do jb=1,nS
|
||||
eps = w - e(i) + Omega(jb)
|
||||
USigmaC = uSigmaC + rho(p,i,jb)**2*eps/(eps**2 + eta**2)
|
||||
eps = w - e(i) + Om(jb)
|
||||
num = rho(p,i,jb)**2
|
||||
UGW_SigC = UGW_SigC + num*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do a=nO+1,nBas-nR
|
||||
do jb=1,nS
|
||||
eps = w - e(a) - Omega(jb)
|
||||
USigmaC = USigmaC + rho(p,a,jb)**2*eps/(eps**2 + eta**2)
|
||||
eps = w - e(a) - Om(jb)
|
||||
num = rho(p,a,jb)**2
|
||||
UGW_SigC = UGW_SigC + num*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
|
||||
end function USigmaC
|
||||
end function
|
||||
@ -1,4 +1,4 @@
|
||||
double precision function dUSigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
|
||||
double precision function UGW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho)
|
||||
|
||||
! Compute the derivative of the correlation part of the self-energy
|
||||
|
||||
@ -17,24 +17,25 @@ double precision function dUSigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,a,jb
|
||||
double precision :: eps
|
||||
double precision :: num,eps
|
||||
|
||||
! Initialize
|
||||
|
||||
dUSigmaC = 0d0
|
||||
UGW_dSigC = 0d0
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do i=nC+1,nO
|
||||
do jb=1,nS
|
||||
eps = w - e(i) + Omega(jb)
|
||||
dUSigmaC = dUSigmaC + rho(p,i,jb)**2*(eps/(eps**2 + eta**2))**2
|
||||
eps = w - e(i) + Om(jb)
|
||||
num = rho(p,i,jb)**2
|
||||
UGW_dSigC = UGW_dSigC + num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -42,9 +43,10 @@ double precision function dUSigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
|
||||
|
||||
do a=nO+1,nBas-nR
|
||||
do jb=1,nS
|
||||
eps = w - e(a) - Omega(jb)
|
||||
dUSigmaC = dUSigmaC + rho(p,a,jb)**2*(eps/(eps**2 + eta**2))**2
|
||||
eps = w - e(a) - Om(jb)
|
||||
num = rho(p,a,jb)**2
|
||||
UGW_dSigC = UGW_dSigC + num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
end do
|
||||
end do
|
||||
|
||||
end function dUSigmaC
|
||||
end function
|
||||
@ -1,6 +1,5 @@
|
||||
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
|
||||
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,PHF, &
|
||||
cHF,eHF)
|
||||
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
|
||||
@ -36,9 +35,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: PHF(nBas,nBas)
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: cHF(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
|
||||
@ -147,17 +144,17 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
|
||||
if(linearize) then
|
||||
|
||||
write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
|
||||
write(*,*)
|
||||
write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
|
||||
write(*,*)
|
||||
|
||||
eGW(:) = eHF(:) + SigC(:)
|
||||
eGW(:) = eHF(:) + SigC(:)
|
||||
|
||||
else
|
||||
|
||||
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
|
||||
write(*,*)
|
||||
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
|
||||
write(*,*)
|
||||
|
||||
call GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eOld,eGW,Z)
|
||||
call GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eOld,eGW,Z)
|
||||
|
||||
end if
|
||||
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA, &
|
||||
dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc, &
|
||||
EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
||||
subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA, &
|
||||
spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc, &
|
||||
EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
|
||||
@ -24,6 +24,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: spin_conserved
|
||||
logical,intent(in) :: spin_flip
|
||||
logical,intent(in) :: linearize
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: regularize
|
||||
|
||||
@ -34,7 +35,6 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nS(nspin)
|
||||
|
||||
double precision,intent(in) :: PHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: eHF(nBas,nspin)
|
||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
@ -156,7 +156,24 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
! Solve the quasi-particle equation !
|
||||
!-----------------------------------!
|
||||
|
||||
eGW(:,:) = eHF(:,:) + SigC(:,:)
|
||||
if(linearize) then
|
||||
|
||||
write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
|
||||
write(*,*)
|
||||
|
||||
eGW(:,:) = eHF(:,:) + SigC(:,:)
|
||||
|
||||
else
|
||||
|
||||
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
|
||||
write(*,*)
|
||||
|
||||
do is=1,nspin
|
||||
call UGW_QP_graph(eta,nBas,nC(is),nO(is),nV(is),nR(is),nS_sc,eHF(:,is), &
|
||||
OmRPA,rho_RPA(:,:,:,is),eOld(:,is),eGW(:,is),Z(:,is))
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Convergence criteria
|
||||
|
||||
|
||||
@ -104,4 +104,4 @@ subroutine self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,
|
||||
! end do
|
||||
! end do
|
||||
|
||||
end subroutine self_energy_correlation_SRG
|
||||
end subroutine
|
||||
|
||||
Loading…
Reference in New Issue
Block a user