mirror of https://github.com/pfloos/quack
194 lines
6.9 KiB
Fortran
194 lines
6.9 KiB
Fortran
subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thresh,max_diis, &
|
|
doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
|
|
linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
|
|
ERI_AO,ERI_MO,dipole_int_AO,dipole_int,PHF,cHF,eHF)
|
|
|
|
! T-matrix module
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: dotest
|
|
|
|
logical,intent(in) :: doG0T0pp
|
|
logical,intent(in) :: doevGTpp
|
|
logical,intent(in) :: doqsGTpp
|
|
logical,intent(in) :: doufG0T0pp
|
|
logical,intent(in) :: doG0T0eh
|
|
logical,intent(in) :: doevGTeh
|
|
logical,intent(in) :: doqsGTeh
|
|
|
|
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) :: 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
|
|
integer,intent(in) :: nO
|
|
integer,intent(in) :: nV
|
|
integer,intent(in) :: nR
|
|
integer,intent(in) :: nS
|
|
|
|
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) :: 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_MO(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
|
|
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
|
|
|
|
|
! Local variables
|
|
|
|
double precision :: start_GT ,end_GT ,t_GT
|
|
|
|
!------------------------------------------------------------------------
|
|
! Perform G0T0pp calculatiom
|
|
!------------------------------------------------------------------------
|
|
|
|
if(doG0T0pp) then
|
|
|
|
call wall_time(start_GT)
|
|
call RG0T0pp(dotest,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,eHF)
|
|
call wall_time(end_GT)
|
|
|
|
t_GT = end_GT - start_GT
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0pp = ',t_GT,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Perform evGTpp calculatiom
|
|
!------------------------------------------------------------------------
|
|
|
|
if(doevGTpp) then
|
|
|
|
call wall_time(start_GT)
|
|
call evRGTpp(dotest,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,ERHF,ERI_MO,dipole_int,eHF)
|
|
call wall_time(end_GT)
|
|
|
|
t_GT = end_GT - start_GT
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGTpp = ',t_GT,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Perform qsGTpp calculation
|
|
!------------------------------------------------------------------------
|
|
|
|
if(doqsGTpp) then
|
|
|
|
call wall_time(start_GT)
|
|
call qsRGTpp(dotest,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,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int, &
|
|
PHF,cHF,eHF)
|
|
call wall_time(end_GT)
|
|
|
|
t_GT = end_GT - start_GT
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGTpp = ',t_GT,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Perform ufG0T0pp calculatiom
|
|
!------------------------------------------------------------------------
|
|
|
|
if(doufG0T0pp) then
|
|
|
|
call wall_time(start_GT)
|
|
call ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
|
|
call wall_time(end_GT)
|
|
|
|
t_GT = end_GT - start_GT
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0T0pp = ',t_GT,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Perform G0T0eh calculatiom
|
|
!------------------------------------------------------------------------
|
|
|
|
if(doG0T0eh) then
|
|
|
|
call wall_time(start_GT)
|
|
call RG0T0eh(dotest,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,eHF)
|
|
call wall_time(end_GT)
|
|
|
|
t_GT = end_GT - start_GT
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0eh = ',t_GT,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Perform evGTeh calculation
|
|
!------------------------------------------------------------------------
|
|
|
|
if(doevGTeh) then
|
|
|
|
call wall_time(start_GT)
|
|
call evRGTeh(dotest,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,eHF)
|
|
call wall_time(end_GT)
|
|
|
|
t_GT = end_GT - start_GT
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGTeh = ',t_GT,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Perform qsGTeh calculation
|
|
!------------------------------------------------------------------------
|
|
|
|
if(doqsGTeh) then
|
|
|
|
call wall_time(start_GT)
|
|
call qsRGTeh(dotest,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,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int, &
|
|
PHF,cHF,eHF)
|
|
call wall_time(end_GT)
|
|
|
|
t_GT = end_GT - start_GT
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGTeh = ',t_GT,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
end subroutine
|