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5925fb73bc
QuAcK/src/GW/RGW.f90
Abdallah Ammar 5925fb73bc RHF in nOrb representation has been tested
2024-09-01 13:50:29 +02:00

182 lines
6.3 KiB
Fortran
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! ---
subroutine RGW(dotest, doG0W0, doevGW, doqsGW, doufG0W0, doufGW, doSRGqsGW, maxSCF, thresh, max_diis, doACFDT, &
exchange_kernel, doXBS, dophBSE, dophBSE2, doppBSE, TDA_W, TDA, dBSE, dTDA, singlet, triplet, &
linearize, eta, regularize, nNuc, ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, ERHF, &
S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
! Restricted GW module
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: dotest
logical,intent(in) :: doG0W0
logical,intent(in) :: doevGW
logical,intent(in) :: doqsGW
logical,intent(in) :: doufG0W0
logical,intent(in) :: doufGW
logical,intent(in) :: doSRGqsGW
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) :: 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, nOrb
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(nOrb)
double precision,intent(in) :: cHF(nBas,nOrb)
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,nOrb)
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_MO(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_MO(nOrb,nOrb,ncart)
! Local variables
double precision :: start_GW ,end_GW ,t_GW
!------------------------------------------------------------------------
! Perform G0W0 calculatiom
!------------------------------------------------------------------------
if(doG0W0) then
call wall_time(start_GW)
call RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
call wall_time(end_GW)
t_GW = end_GW - start_GW
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for G0W0 = ',t_GW,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Perform evGW calculation
!------------------------------------------------------------------------
if(doevGW) then
call wall_time(start_GW)
call evRGW(dotest,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_MO,dipole_int_MO,eHF)
call wall_time(end_GW)
t_GW = end_GW - start_GW
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for evGW = ',t_GW,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Perform qsGW calculation
!------------------------------------------------------------------------
if(doqsGW) then
call wall_time(start_GW)
call qsRGW(dotest, 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, nOrb, nC, nO, nV, nR, nS, ERHF, S, X, T, V, Hc, ERI_AO, ERI_MO, &
dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
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)
call SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, &
dophBSE, dophBSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, &
nNuc, ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, &
ERHF, S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, &
PHF, cHF, eHF)
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)
! TODO
call ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call wall_time(end_GW)
t_GW = end_GW - start_GW
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ufG0W0 = ',t_GW,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Perform ufGW calculatiom
!------------------------------------------------------------------------
if(doufGW) then
call wall_time(start_GW)
! TODO
call ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call wall_time(end_GW)
t_GW = end_GW - start_GW
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ufGW = ',t_GW,' seconds'
write(*,*)
end if
end subroutine
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