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rm timing

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AbdAmmar 2024-12-01 11:47:29 +01:00
parent 20900979c4
commit 43ee6924bf
2 changed files with 32 additions and 36 deletions
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63
src/RPA/phRRPA.f90
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@ -8,39 +8,39 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
! Input variables ! Input variables
logical,intent(in) :: dotest logical,intent(in) :: dotest
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: doACFDT logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: singlet logical,intent(in) :: singlet
logical,intent(in) :: triplet logical,intent(in) :: triplet
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
integer,intent(in) :: nR integer,intent(in) :: nR
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart) double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables ! Local variables
integer :: ia integer :: ia
integer :: ispin integer :: ispin
logical :: dRPA logical :: dRPA
double precision :: t1, t2 double precision :: t1, t2
double precision :: lambda double precision :: lambda
double precision,allocatable :: Aph(:,:) double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:) double precision,allocatable :: Bph(:,:)
double precision,allocatable :: Om(:) double precision,allocatable :: Om(:)
double precision,allocatable :: XpY(:,:) double precision,allocatable :: XpY(:,:)
double precision,allocatable :: XmY(:,:) double precision,allocatable :: XmY(:,:)
double precision :: EcRPA(nspin) double precision :: EcRPA(nspin)
! Hello world ! Hello world
@ -75,14 +75,11 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
!call wall_time(t1) !call wall_time(t1)
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph) call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph)
!call wall_time(t2)
!print *, "wall time for A on CPU (sec) = ", t2 - t1
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
!call wall_time(t1)
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call wall_time(t2) !call wall_time(t2)
!print *, "wall time diag A on CPU (sec) = ", t2 - t1 !print *, "wall time for dRPA on CPU (sec) = ", t2 - t1
!do ia = 1, nS !do ia = 1, nS
! write(112, *) Om(ia) ! write(112, *) Om(ia)
!enddo !enddo

5
src/RPA/phRRPA_GPU.f90
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@ -73,11 +73,10 @@ subroutine phRRPA_GPU(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC
else else
!print*, 'start diag on GPU:'
!call wall_time(t1) !call wall_time(t1)
call ph_drpa_sing(nO, nBas, nS, eHF(1), ERI(1,1,1,1), Om(1), XpY(1,1), XmY(1,1)) call ph_drpa_sing(nO, nBas, nS, eHF(1), ERI(1,1,1,1), Om(1), XpY(1,1), XmY(1,1))
!call wall_time(t2) call wall_time(t2)
!print*, 'diag time on GPU (sec):', t2 - t1 print *, "wall time for dRPA on GPU (sec) = ", t2 - t1
!do ia = 1, nS !do ia = 1, nS
! write(111, *) Om(ia) ! write(111, *) Om(ia)
!enddo !enddo