mirror of
https://github.com/pfloos/quack
synced 2024-06-02 11:25:28 +02:00
GT and GW modules
This commit is contained in:
parent
aa1d3c90bc
commit
f515261c88
221
src/GT/GT.f90
Normal file
221
src/GT/GT.f90
Normal file
|
|
@ -0,0 +1,221 @@
|
|||
subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted,maxSCF,thresh,max_diis,doACFDT, &
|
||||
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
|
||||
ERI_AO,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int,dipole_int_aa,dipole_int_bb, &
|
||||
PHF,cHF,epsHF)
|
||||
|
||||
! T-matrix module
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical :: doG0T0pp
|
||||
logical :: doevGTpp
|
||||
logical :: doqsGTpp
|
||||
logical :: doG0T0eh
|
||||
logical :: doevGTeh
|
||||
logical :: doqsGTeh
|
||||
logical :: unrestricted
|
||||
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
double precision,intent(in) :: thresh
|
||||
logical,intent(in) :: doACFDT
|
||||
logical,intent(in) :: exchange_kernel
|
||||
logical,intent(in) :: doXBS
|
||||
logical,intent(in) :: dophBSE
|
||||
logical,intent(in) :: dophBSE2
|
||||
logical,intent(in) :: TDA_T
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dBSE
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: doppBSE
|
||||
logical,intent(in) :: singlet
|
||||
logical,intent(in) :: triplet
|
||||
logical,intent(in) :: spin_conserved
|
||||
logical,intent(in) :: spin_flip
|
||||
logical,intent(in) :: linearize
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: regularize
|
||||
|
||||
integer,intent(in) :: nNuc
|
||||
double precision,intent(in) :: ZNuc(nNuc)
|
||||
double precision,intent(in) :: rNuc(nNuc,ncart)
|
||||
double precision,intent(in) :: ENuc
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nS(nspin)
|
||||
|
||||
double precision,intent(in) :: EHF
|
||||
double precision,intent(in) :: epsHF(nBas,nspin)
|
||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: PHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: T(nBas,nBas)
|
||||
double precision,intent(in) :: V(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(inout):: ERI_aaaa(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(inout):: ERI_aabb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(inout):: ERI_bbbb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
|
||||
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: start_GT ,end_GT ,t_GT
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform G0T0pp calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doG0T0pp) then
|
||||
|
||||
call wall_time(start_GT)
|
||||
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_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,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_AO,ERI,dipole_int,PHF,cHF,epsHF)
|
||||
end if
|
||||
call wall_time(end_GT)
|
||||
|
||||
t_GT = end_GT - start_GT
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform evGTpp calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doevGTpp) then
|
||||
|
||||
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,&
|
||||
eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa, &
|
||||
dipole_int_bb,PHF,cHF,epsHF)
|
||||
else
|
||||
call evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,regularize, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int, &
|
||||
PHF,cHF,epsHF)
|
||||
end if
|
||||
call wall_time(end_GT)
|
||||
|
||||
t_GT = end_GT - start_GT
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform qsGTpp calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doqsGTpp) then
|
||||
|
||||
call wall_time(start_GT)
|
||||
if(unrestricted) then
|
||||
call qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T, &
|
||||
TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nBas,nC,nO,nV,&
|
||||
nR,nS,nNuc,ZNuc,rNuc,ENuc,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,&
|
||||
ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
||||
else
|
||||
call qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,regularize, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
|
||||
ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
|
||||
end if
|
||||
call wall_time(end_GT)
|
||||
|
||||
t_GT = end_GT - start_GT
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGT = ',t_GT,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform G0T0eh calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doG0T0eh) then
|
||||
|
||||
call wall_time(start_GT)
|
||||
if(unrestricted) then
|
||||
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_AO,ERI,dipole_int,PHF,cHF,epsHF)
|
||||
end if
|
||||
call wall_time(end_GT)
|
||||
|
||||
t_GT = end_GT - start_GT
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform evGTeh calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doevGTeh) then
|
||||
|
||||
call wall_time(start_GT)
|
||||
if(unrestricted) then
|
||||
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_AO,ERI,dipole_int,PHF,cHF,epsHF)
|
||||
end if
|
||||
call wall_time(end_GT)
|
||||
|
||||
t_GT = end_GT - start_GT
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform qsGTeh calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doqsGTeh) then
|
||||
|
||||
call wall_time(start_GT)
|
||||
if(unrestricted) then
|
||||
print*,'Unrestricted version of qsGTeh not yet implemented! Sorry.'
|
||||
else
|
||||
call qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
|
||||
end if
|
||||
call wall_time(end_GT)
|
||||
|
||||
t_GT = end_GT - start_GT
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GT,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
206
src/GW/GW.f90
Normal file
206
src/GW/GW.f90
Normal file
|
|
@ -0,0 +1,206 @@
|
|||
subroutine GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF,thresh,max_diis,doACFDT, &
|
||||
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
|
||||
ERI_AO,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int,dipole_int_aa,dipole_int_bb, &
|
||||
PHF,cHF,epsHF)
|
||||
|
||||
! GW module
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical :: doG0W0
|
||||
logical :: doevGW
|
||||
logical :: doqsGW
|
||||
logical :: doufG0W0
|
||||
logical :: doufGW
|
||||
logical :: doSRGqsGW
|
||||
logical :: unrestricted
|
||||
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
double precision,intent(in) :: thresh
|
||||
logical,intent(in) :: doACFDT
|
||||
logical,intent(in) :: exchange_kernel
|
||||
logical,intent(in) :: doXBS
|
||||
logical,intent(in) :: dophBSE
|
||||
logical,intent(in) :: dophBSE2
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dBSE
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: doppBSE
|
||||
logical,intent(in) :: singlet
|
||||
logical,intent(in) :: triplet
|
||||
logical,intent(in) :: spin_conserved
|
||||
logical,intent(in) :: spin_flip
|
||||
logical,intent(in) :: linearize
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: regularize
|
||||
|
||||
integer,intent(in) :: nNuc
|
||||
double precision,intent(in) :: ZNuc(nNuc)
|
||||
double precision,intent(in) :: rNuc(nNuc,ncart)
|
||||
double precision,intent(in) :: ENuc
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nS(nspin)
|
||||
|
||||
double precision,intent(in) :: EHF
|
||||
double precision,intent(in) :: epsHF(nBas,nspin)
|
||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: PHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: T(nBas,nBas)
|
||||
double precision,intent(in) :: V(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(inout):: ERI_aaaa(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(inout):: ERI_aabb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(inout):: ERI_bbbb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: start_GW ,end_GW ,t_GW
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform G0W0 calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doG0W0) then
|
||||
|
||||
call wall_time(start_GW)
|
||||
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_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,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_AO,ERI,dipole_int,PHF,cHF,epsHF)
|
||||
end if
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0W0 = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform evGW calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doevGW) then
|
||||
|
||||
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_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
|
||||
PHF,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_AO,ERI,dipole_int,PHF,cHF,epsHF)
|
||||
end if
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGW = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform qsGW calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doqsGW) then
|
||||
|
||||
call wall_time(start_GW)
|
||||
if(unrestricted) then
|
||||
call qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
|
||||
dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
|
||||
nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
||||
else
|
||||
call qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
|
||||
end if
|
||||
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform SRG-qsGW calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doSRGqsGW) then
|
||||
|
||||
call wall_time(start_GW)
|
||||
if(unrestricted) then
|
||||
print*,'Unrestricted version of SRG-qsGW not yet implemented! Sorry.'
|
||||
else
|
||||
call SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA, &
|
||||
singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, &
|
||||
dipole_int_AO,dipole_int,PHF,cHF,epsHF)
|
||||
end if
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform ufG0W0 calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doufG0W0) then
|
||||
|
||||
call wall_time(start_GW)
|
||||
call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF,TDA_W)
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform ufGW calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doufGW) then
|
||||
|
||||
call wall_time(start_GW)
|
||||
call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF)
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
|
|
@ -13,8 +13,8 @@ program QuAcK
|
|||
logical :: doCI,doCIS,doCIS_D,doCID,doCISD,doFCI
|
||||
logical :: doRPA,dophRPA,dophRPAx,docrRPA,doppRPA
|
||||
logical :: doGF,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
||||
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
|
||||
logical :: doG0T0pp,doevGTpp,doqsGTpp
|
||||
logical :: doGW,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
|
||||
logical :: doGT,doG0T0pp,doevGTpp,doqsGTpp
|
||||
logical :: doG0T0eh,doevGTeh,doqsGTeh
|
||||
|
||||
integer :: nNuc,nBas
|
||||
|
|
@ -59,13 +59,13 @@ program QuAcK
|
|||
double precision :: start_stab ,end_stab ,t_stab
|
||||
double precision :: start_KS ,end_KS ,t_KS
|
||||
double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO
|
||||
double precision :: start_MP ,end_MP ,t_MP
|
||||
double precision :: start_CC ,end_CC ,t_CC
|
||||
double precision :: start_CI ,end_CI ,t_CI
|
||||
double precision :: start_RPA ,end_RPA ,t_RPA
|
||||
double precision :: start_GF ,end_GF ,t_GF
|
||||
double precision :: start_GW ,end_GW ,t_GW
|
||||
double precision :: start_GT ,end_GT ,t_GT
|
||||
double precision :: start_MP ,end_MP ,t_MP
|
||||
|
||||
integer :: maxSCF_HF,max_diis_HF
|
||||
double precision :: thresh_HF,level_shift
|
||||
|
|
@ -448,316 +448,45 @@ program QuAcK
|
|||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform G0W0 calculatiom
|
||||
! GW module
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doG0W0) then
|
||||
doGW = doG0W0 .or. doevGW .or. doqsGW .or. doufG0W0 .or. doufGW .or. doSRGqsGW
|
||||
|
||||
if(doGW) then
|
||||
|
||||
call cpu_time(start_GW)
|
||||
if(unrestricted) then
|
||||
|
||||
call UG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
||||
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
||||
else
|
||||
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
||||
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
||||
end if
|
||||
|
||||
call GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF_GW,thresh_GW,max_diis_GW,doACFDT, &
|
||||
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
linGW,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
|
||||
ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb, &
|
||||
PHF,cHF,epsHF)
|
||||
call cpu_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0W0 = ',t_GW,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GW = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform evGW calculation
|
||||
! T-matrix module
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doevGW) then
|
||||
doGT = doG0T0pp .or. doevGTpp .or. doqsGTpp .or. doG0T0eh .or. doevGTeh .or. doqsGTeh
|
||||
|
||||
call cpu_time(start_GW)
|
||||
if(unrestricted) then
|
||||
|
||||
call evUGW(maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
|
||||
dBSE,dTDA,spin_conserved,spin_flip,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc, &
|
||||
EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, &
|
||||
PHF,cHF,epsHF)
|
||||
|
||||
else
|
||||
|
||||
call evGW(maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
||||
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linGW,eta_GW,regGW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
||||
end if
|
||||
call cpu_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGW = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform qsGW calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doqsGW) then
|
||||
|
||||
call wall_time(start_GW)
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
call qsUGW(maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
|
||||
dBSE,dTDA,spin_conserved,spin_flip,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
|
||||
nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
||||
|
||||
else
|
||||
|
||||
call qsGW(maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
||||
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
||||
|
||||
end if
|
||||
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform SRG-qsGW calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doSRGqsGW) then
|
||||
|
||||
call wall_time(start_GW)
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
print*,'Unrestricted version of SRG-qsGW NYI'
|
||||
|
||||
else
|
||||
|
||||
call SRG_qsGW(maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA, &
|
||||
singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
|
||||
dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
||||
|
||||
end if
|
||||
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform ufG0W0 calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doufG0W0) then
|
||||
|
||||
call cpu_time(start_GW)
|
||||
call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,epsHF,TDA_W)
|
||||
call cpu_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform ufGW calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doufGW) then
|
||||
|
||||
call cpu_time(start_GW)
|
||||
call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,epsHF)
|
||||
call cpu_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform G0T0pp calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doG0T0pp) then
|
||||
if(doGT) then
|
||||
|
||||
call cpu_time(start_GT)
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
call UG0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA, &
|
||||
spin_conserved,spin_flip,linGT,eta_GT,regGT,nBas,nC,nO,nV, &
|
||||
nR,nS,ENuc,EHF,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
||||
|
||||
else
|
||||
|
||||
call G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
||||
linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
||||
|
||||
end if
|
||||
|
||||
call GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted,maxSCF_GT,thresh_GT,max_diis_GT,doACFDT, &
|
||||
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
linGT,eta_GT,regGT,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
|
||||
ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb, &
|
||||
PHF,cHF,epsHF)
|
||||
call cpu_time(end_GT)
|
||||
|
||||
t_GT = end_GT - start_GT
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform evGTpp calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doevGTpp) then
|
||||
|
||||
call cpu_time(start_GT)
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
call evUGTpp(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip,&
|
||||
eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO, &
|
||||
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa, &
|
||||
dipole_int_bb,PHF,cHF,epsHF)
|
||||
|
||||
else
|
||||
|
||||
call evGTpp(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO, &
|
||||
PHF,cHF,epsHF)
|
||||
|
||||
end if
|
||||
|
||||
call cpu_time(end_GT)
|
||||
|
||||
t_GT = end_GT - start_GT
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform qsGTpp calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doqsGTpp) then
|
||||
|
||||
call cpu_time(start_GT)
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
call qsUGTpp(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T, &
|
||||
TDA,dBSE,dTDA,spin_conserved,spin_flip,eta_GT,regGT,nBas,nC,nO,nV,&
|
||||
nR,nS,nNuc,ZNuc,rNuc,ENuc,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,&
|
||||
ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
||||
else
|
||||
|
||||
call qsGTpp(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
|
||||
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
||||
|
||||
end if
|
||||
|
||||
call cpu_time(end_GT)
|
||||
|
||||
t_GT = end_GT - start_GT
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGT = ',t_GT,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform G0T0eh calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doG0T0eh) then
|
||||
|
||||
call cpu_time(start_GT)
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
print*,'!!! eh G0T0 NYI at the unrestricted level !!!'
|
||||
|
||||
else
|
||||
|
||||
call G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
||||
linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
||||
|
||||
end if
|
||||
|
||||
call cpu_time(end_GT)
|
||||
|
||||
t_GT = end_GT - start_GT
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform evGTeh calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doevGTeh) then
|
||||
|
||||
call cpu_time(start_GT)
|
||||
if(unrestricted) then
|
||||
|
||||
else
|
||||
|
||||
call evGTeh(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linGT,eta_GT,regGT, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
||||
end if
|
||||
call cpu_time(end_GT)
|
||||
|
||||
t_GT = end_GT - start_GT
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform qsGTeh calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doqsGTeh) then
|
||||
|
||||
call wall_time(start_GT)
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
else
|
||||
|
||||
call qsGTeh(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
||||
|
||||
end if
|
||||
|
||||
call wall_time(end_GT)
|
||||
|
||||
t_GT = end_GT - start_GT
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GT,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GT = ',t_GT,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user