mirror of
https://github.com/pfloos/quack
synced 2024-12-22 04:14:26 +01:00
opt in RGW_excitation_density
This commit is contained in:
Abdallah Ammar
parent
f04ea269da
commit
abc74b8ced
@ -1,4 +1,4 @@
|
||||
subroutine RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
|
||||
subroutine RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY,rho)
|
||||
|
||||
! Compute excitation densities
|
||||
|
||||
@ -6,42 +6,75 @@ subroutine RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nOrb
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
|
||||
double precision,intent(in) :: XpY(nS,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ia,jb,p,q,j,b
|
||||
double precision, allocatable :: tmp(:,:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: rho(nBas,nBas,nS)
|
||||
double precision,intent(out) :: rho(nOrb,nOrb,nS)
|
||||
|
||||
rho(:,:,:) = 0d0
|
||||
!$OMP PARALLEL &
|
||||
!$OMP SHARED(nC,nBas,nR,nO,nS,rho,ERI,XpY) &
|
||||
!$OMP PRIVATE(q,p,jb,ia) &
|
||||
!$OMP DEFAULT(NONE)
|
||||
!$OMP DO
|
||||
do q=nC+1,nBas-nR
|
||||
do p=nC+1,nBas-nR
|
||||
if(nOrb .lt. 256) then
|
||||
|
||||
allocate(tmp(nOrb,nOrb,nS))
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(p, q, j, b, jb) &
|
||||
!$OMP SHARED(nOrb, nC, nO, nR, ERI, tmp) &
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do p = 1, nOrb
|
||||
do q = 1, nOrb
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
do ia=1,nS
|
||||
rho(p,q,ia) = rho(p,q,ia) + ERI(p,j,q,b)*XpY(ia,jb)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
do j = nC+1, nO
|
||||
do b = nO+1, nOrb-nR
|
||||
jb = jb + 1
|
||||
tmp(p,q,jb) = ERI(p,j,q,b)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END COLLAPSE
|
||||
|
||||
call dgemm("N", "T", nOrb*nOrb, nS, nS, 1.d0, &
|
||||
tmp(1,1,1), nOrb*nOrb, XpY(1,1), nS, &
|
||||
0.d0, rho(1,1,1), nOrb*nOrb)
|
||||
|
||||
deallocate(tmp)
|
||||
|
||||
else
|
||||
|
||||
rho(:,:,:) = 0d0
|
||||
!$OMP PARALLEL &
|
||||
!$OMP SHARED(nC,nOrb,nR,nO,nS,rho,ERI,XpY) &
|
||||
!$OMP PRIVATE(q,p,jb,ia) &
|
||||
!$OMP DEFAULT(NONE)
|
||||
!$OMP DO
|
||||
do q=nC+1,nOrb-nR
|
||||
do p=nC+1,nOrb-nR
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nOrb-nR
|
||||
jb = jb + 1
|
||||
do ia=1,nS
|
||||
rho(p,q,ia) = rho(p,q,ia) + ERI(p,j,q,b)*XpY(ia,jb)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
endif
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -124,24 +124,61 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS
|
||||
allocate(Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO))
|
||||
allocate(KB_sta(nVV,nOO),KC_sta(nVV,nVV),KD_sta(nOO,nOO))
|
||||
|
||||
print*, 'RGW_ppBSE_static_kernel_C:'
|
||||
call wall_time(tt1)
|
||||
call RGW_ppBSE_static_kernel_C(ispin,eta,nOrb,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
|
||||
call wall_time(tt2)
|
||||
write(*,'(A,1X,F10.3)'), 'wall time for RGW_ppBSE_static_kernel_C (sec)', tt2-tt1
|
||||
|
||||
print*, 'RGW_ppBSE_static_kernel_D:'
|
||||
call wall_time(tt1)
|
||||
call RGW_ppBSE_static_kernel_D(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
|
||||
if(.not.TDA) call RGW_ppBSE_static_kernel_B(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
|
||||
call wall_time(tt2)
|
||||
write(*,'(A,1X,F10.3)'), 'wall time for RGW_ppBSE_static_kernel_D (sec)', tt2-tt1
|
||||
|
||||
if(.not.TDA) then
|
||||
print*, 'RGW_ppBSE_static_kernel_B:'
|
||||
call wall_time(tt1)
|
||||
call RGW_ppBSE_static_kernel_B(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
|
||||
call wall_time(tt2)
|
||||
write(*,'(A,1X,F10.3)'), 'wall time for RGW_ppBSE_static_kernel_B (sec)', tt2-tt1
|
||||
endif
|
||||
|
||||
print*, 'ppLR_C:'
|
||||
call wall_time(tt1)
|
||||
call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
|
||||
call wall_time(tt2)
|
||||
write(*,'(A,1X,F10.3)'), 'wall time for ppLR_C (sec)', tt2-tt1
|
||||
|
||||
print*, 'ppLR_D:'
|
||||
call wall_time(tt1)
|
||||
call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
|
||||
if(.not.TDA) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
|
||||
call wall_time(tt2)
|
||||
write(*,'(A,1X,F10.3)'), 'wall time for ppLR_D (sec)', tt2-tt1
|
||||
|
||||
if(.not.TDA) then
|
||||
print*, 'ppLR_B:'
|
||||
call wall_time(tt1)
|
||||
call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
|
||||
call wall_time(tt2)
|
||||
write(*,'(A,1X,F10.3)'), 'wall time for ppLR_B (sec)', tt2-tt1
|
||||
endif
|
||||
|
||||
Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
|
||||
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
|
||||
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
|
||||
|
||||
print*, 'ppLR:'
|
||||
call wall_time(tt1)
|
||||
call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
|
||||
call wall_time(tt2)
|
||||
write(*,'(A,1X,F10.3)'), 'wall time for ppLR (sec)', tt2-tt1
|
||||
|
||||
deallocate(Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
|
||||
|
||||
!print*, 'LAPACK:'
|
||||
!print*, Om2
|
||||
!print*, Om1
|
||||
print*, 'LAPACK:'
|
||||
print*, Om2
|
||||
print*, Om1
|
||||
|
||||
! ---
|
||||
|
||||
@ -151,46 +188,46 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS
|
||||
! Davidson
|
||||
! ---
|
||||
|
||||
!n_states = nOO + 5
|
||||
!n_states_diag = n_states + 4
|
||||
!allocate(Om(nOO+nVV), R(nOO+nVV,n_states_diag))
|
||||
n_states = nOO + 5
|
||||
n_states_diag = n_states + 4
|
||||
allocate(Om(nOO+nVV), R(nOO+nVV,n_states_diag))
|
||||
|
||||
!supp_data_int = 1
|
||||
!allocate(supp_data_int(supp_data_int_size))
|
||||
!supp_data_int(1) = nS
|
||||
supp_data_int = 1
|
||||
allocate(supp_data_int(supp_data_int_size))
|
||||
supp_data_int(1) = nS
|
||||
|
||||
!supp_data_dbl_size = nS + nOrb*nOrb*nS + 1
|
||||
!allocate(supp_data_dbl(supp_data_dbl_size))
|
||||
!! scalars
|
||||
!supp_data_dbl(1) = eta
|
||||
!i_data = 1
|
||||
!! rho_RPA
|
||||
!do q = 1, nOrb
|
||||
! do p = 1, nOrb
|
||||
! do m = 1, nS
|
||||
! i_data = i_data + 1
|
||||
! supp_data_dbl(i_data) = rho_RPA(p,q,m)
|
||||
! enddo
|
||||
! enddo
|
||||
!enddo
|
||||
!! OmRPA
|
||||
!do m = 1, nS
|
||||
! i_data = i_data + 1
|
||||
! supp_data_dbl(i_data) = OmRPA(m)
|
||||
!enddo
|
||||
supp_data_dbl_size = nS + nOrb*nOrb*nS + 1
|
||||
allocate(supp_data_dbl(supp_data_dbl_size))
|
||||
! scalars
|
||||
supp_data_dbl(1) = eta
|
||||
i_data = 1
|
||||
! rho_RPA
|
||||
do q = 1, nOrb
|
||||
do p = 1, nOrb
|
||||
do m = 1, nS
|
||||
i_data = i_data + 1
|
||||
supp_data_dbl(i_data) = rho_RPA(p,q,m)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
! OmRPA
|
||||
do m = 1, nS
|
||||
i_data = i_data + 1
|
||||
supp_data_dbl(i_data) = OmRPA(m)
|
||||
enddo
|
||||
|
||||
!call ppLR_davidson(ispin, TDA, nC, nO, nR, nOrb, nOO, nVV, &
|
||||
! 1.d0, & ! lambda
|
||||
! eGW(1), &
|
||||
! 0.d0, & ! eF
|
||||
! ERI(1,1,1,1), &
|
||||
! supp_data_int(1), supp_data_int_size, &
|
||||
! supp_data_dbl(1), supp_data_dbl_size, &
|
||||
! Om(1), R(1,1), n_states, n_states_diag, "GW")
|
||||
call ppLR_davidson(ispin, TDA, nC, nO, nR, nOrb, nOO, nVV, &
|
||||
1.d0, & ! lambda
|
||||
eGW(1), &
|
||||
0.d0, & ! eF
|
||||
ERI(1,1,1,1), &
|
||||
supp_data_int(1), supp_data_int_size, &
|
||||
supp_data_dbl(1), supp_data_dbl_size, &
|
||||
Om(1), R(1,1), n_states, n_states_diag, "GW")
|
||||
|
||||
!deallocate(Om, R)
|
||||
!deallocate(supp_data_dbl, supp_data_int)
|
||||
!stop
|
||||
deallocate(Om, R)
|
||||
deallocate(supp_data_dbl, supp_data_int)
|
||||
stop
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
@ -33,8 +33,7 @@ subroutine ppLR_GW_HR_calc(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda, e, eF,
|
||||
|
||||
call wall_time(t1)
|
||||
|
||||
!if((nOO+nVV) .le. 20000) then
|
||||
if((nOO+nVV) .le. 2) then
|
||||
if((nOO+nVV) .le. 20000) then
|
||||
|
||||
call ppLR_GW_HR_calc_oneshot(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda, e(1), eF, n_states_diag, &
|
||||
ERI(1,1,1,1), eta, rho(1,1,1), Om(1), U(1,1), W(1,1))
|
||||
|
||||
Loading…
Reference in New Issue
Block a user