mirror of
https://github.com/pfloos/quack
synced 2025-01-07 03:43:23 +01:00
199 lines
7.1 KiB
Fortran
199 lines
7.1 KiB
Fortran
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! ---
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subroutine RGT(dotest, doG0T0pp, doevGTpp, doqsGTpp, doufG0T0pp, doG0T0eh, doevGTeh, doqsGTeh, &
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maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, dophBSE2, &
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doppBSE, TDA_T, TDA, dBSE, dTDA, singlet, triplet, linearize, eta, regularize, &
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nNuc, ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, ERHF, S, X, T, &
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V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
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! T-matrix module
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: dotest
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logical,intent(in) :: doG0T0pp
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logical,intent(in) :: doevGTpp
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logical,intent(in) :: doqsGTpp
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logical,intent(in) :: doufG0T0pp
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logical,intent(in) :: doG0T0eh
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logical,intent(in) :: doevGTeh
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logical,intent(in) :: doqsGTeh
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: dophBSE
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logical,intent(in) :: dophBSE2
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logical,intent(in) :: TDA_T
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: doppBSE
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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double precision,intent(in) :: rNuc(nNuc,ncart)
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double precision,intent(in) :: ENuc
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integer,intent(in) :: nBas, nOrb
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: eHF(nOrb)
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double precision,intent(in) :: cHF(nBas,nOrb)
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nOrb)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_MO(nOrb,nOrb,nOrb,nOrb)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_MO(nOrb,nOrb,ncart)
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! Local variables
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double precision :: start_GT ,end_GT ,t_GT
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!------------------------------------------------------------------------
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! Perform G0T0pp calculatiom
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!------------------------------------------------------------------------
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if(doG0T0pp) then
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call wall_time(start_GT)
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call RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
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linearize,eta,regularize,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
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call wall_time(end_GT)
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t_GT = end_GT - start_GT
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for G0T0pp = ',t_GT,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform evGTpp calculatiom
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!------------------------------------------------------------------------
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if(doevGTpp) then
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call wall_time(start_GT)
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call evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
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linearize,eta,regularize,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
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call wall_time(end_GT)
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t_GT = end_GT - start_GT
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for evGTpp = ',t_GT,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform qsGTpp calculation
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!------------------------------------------------------------------------
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if(doqsGTpp) then
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call wall_time(start_GT)
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call qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, TDA_T, TDA, dBSE, &
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dTDA, singlet, triplet, eta, regularize, nNuc, ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, &
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nV, nR, nS, ERHF, S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
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call wall_time(end_GT)
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t_GT = end_GT - start_GT
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGTpp = ',t_GT,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform ufG0T0pp calculatiom
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!------------------------------------------------------------------------
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if(doufG0T0pp) then
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call wall_time(start_GT)
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call ufRG0T0pp(dotest,TDA_T,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call wall_time(end_GT)
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t_GT = end_GT - start_GT
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ufG0T0pp = ',t_GT,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform G0T0eh calculatiom
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!------------------------------------------------------------------------
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if(doG0T0eh) then
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call wall_time(start_GT)
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call RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
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linearize,eta,regularize,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
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call wall_time(end_GT)
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t_GT = end_GT - start_GT
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for G0T0eh = ',t_GT,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform evGTeh calculation
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!------------------------------------------------------------------------
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if(doevGTeh) then
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call wall_time(start_GT)
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call evRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
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singlet,triplet,linearize,eta,regularize,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
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call wall_time(end_GT)
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t_GT = end_GT - start_GT
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for evGTeh = ',t_GT,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform qsGTeh calculation
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!------------------------------------------------------------------------
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if(doqsGTeh) then
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call wall_time(start_GT)
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call qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, &
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dophBSE2, TDA_T, TDA, dBSE, dTDA, singlet, triplet, eta, regularize, nNuc, &
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ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, ERHF, S, X, T, V, &
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Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
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call wall_time(end_GT)
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t_GT = end_GT - start_GT
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGTeh = ',t_GT,' seconds'
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write(*,*)
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end if
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end subroutine
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