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mirror of https://github.com/pfloos/quack synced 2024-12-22 20:34:46 +01:00

opt in RGW_excitation_density

This commit is contained in:
Abdallah Ammar 2024-09-11 10:43:07 +02:00
parent f04ea269da
commit abc74b8ced
3 changed files with 136 additions and 67 deletions

View File

@ -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
@ -6,33 +6,64 @@ 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)
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, 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,nBas,nR,nO,nS,rho,ERI,XpY) &
!$OMP SHARED(nC,nOrb,nR,nO,nS,rho,ERI,XpY) &
!$OMP PRIVATE(q,p,jb,ia) &
!$OMP DEFAULT(NONE)
!$OMP DO
do q=nC+1,nBas-nR
do p=nC+1,nBas-nR
do q=nC+1,nOrb-nR
do p=nC+1,nOrb-nR
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
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)
@ -44,4 +75,6 @@ subroutine RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
!$OMP END DO
!$OMP END PARALLEL
endif
end subroutine

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@ -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 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_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)
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
! ---

View File

@ -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))