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This commit is contained in:
Antoine Marie 2025-04-03 17:26:35 +02:00
parent e39c90723a
commit 100357747b
8 changed files with 64 additions and 35 deletions
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20
src/Parquet/RParquet.f90
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@ -206,7 +206,7 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
call wall_time(start_t)
call phRLR_A(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
call phRLR_A(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,eOld,ERI,Aph)
if(.not.TDAeh) call phRLR_B(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph)
if(n_it_2b == 1) then
@ -261,7 +261,7 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
call wall_time(start_t)
call phRLR_A(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
call phRLR_A(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,eOld,ERI,Aph)
if(.not.TDAeh) call phRLR_B(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph)
if(n_it_2b == 1) then
@ -319,8 +319,8 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
call wall_time(start_t)
if(.not.TDApp) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVs,1d0,eHF,ERI,Cpp)
call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOs,1d0,eHF,ERI,Dpp)
call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVs,1d0,eOld,ERI,Cpp)
call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOs,1d0,eOld,ERI,Dpp)
if(n_it_2b == 1) then
@ -340,11 +340,17 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
Cpp(:,:) = Cpp(:,:) + pp_sing_Gam_C(:,:)
Dpp(:,:) = Dpp(:,:) + pp_sing_Gam_D(:,:)
call wall_time(end_t)
t = end_t - start_t
write(*,'(A50,1X,F9.3,A8)') 'Wall time for building singlet ppBSE =',t,' seconds'
call wall_time(start_t)
call ppRLR(TDApp,nOOs,nVVs,Bpp,Cpp,Dpp,ee_sing_Om,X1s,Y1s,hh_sing_Om,X2s,Y2s,Ec_pp(ispin))
call wall_time(end_t)
t = end_t - start_t
write(*,'(A50,1X,F9.3,A8)') 'Wall time for singlet ppBSE =',t,' seconds'
write(*,'(A50,1X,F9.3,A8)') 'Wall time for diagonalizing singlet ppBSE =',t,' seconds'
write(*,*)
if(print_ppLR) call print_excitation_energies('ppBSE@Parquet','2p (singlets)',nVVs,ee_sing_Om)
@ -376,8 +382,8 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
call wall_time(start_t)
if(.not.TDApp) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVt,1d0,eHF,ERI,Cpp)
call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOt,1d0,eHF,ERI,Dpp)
call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVt,1d0,eOld,ERI,Cpp)
call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOt,1d0,eOld,ERI,Dpp)
if(n_it_2b == 1) then

4
src/Parquet/R_Parquet_self_energy.f90
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@ -207,7 +207,7 @@ subroutine R_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt,eQP
call wall_time(end_t)
t = end_t - start_t
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for building eh self-energy =',t,' seconds'
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for building singlet eh self-energy =',t,' seconds'
write(*,*)
!-------------------------------------!
! triplet eh part of the self-energy !
@ -330,7 +330,7 @@ subroutine R_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt,eQP
call wall_time(end_t)
t = end_t - start_t
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for building eh self-energy =',t,' seconds'
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for building triplet eh self-energy =',t,' seconds'
write(*,*)
!-------------------------------------!
! singlet pp part of the self-energy !

6
src/Parquet/R_eh_singlet_Phi.f90
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@ -19,6 +19,10 @@ subroutine R_eh_singlet_Phi(nOrb,nC,nR,nS,eh_sing_Om,eh_sing_rho,eh_sing_Phi)
! Initialization
eh_sing_Phi(:,:,:,:) = 0d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(p, q, r, s, n) &
!$OMP SHARED(nC, nOrb, nR, nS, eh_sing_Phi, eh_sing_rho, eh_sing_Om)
!$OMP DO COLLAPSE(2)
do s = nC+1, nOrb-nR
do r = nC+1, nOrb-nR
do q = nC+1, nOrb-nR
@ -34,5 +38,7 @@ subroutine R_eh_singlet_Phi(nOrb,nC,nR,nS,eh_sing_Om,eh_sing_rho,eh_sing_Phi)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end subroutine

6
src/Parquet/R_eh_triplet_Phi.f90
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@ -19,6 +19,10 @@ subroutine R_eh_triplet_Phi(nOrb,nC,nR,nS,eh_trip_Om,eh_trip_rho,eh_trip_Phi)
! Initialization
eh_trip_Phi(:,:,:,:) = 0d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(p, q, r, s, n) &
!$OMP SHARED(nC, nOrb, nR, nS, eh_trip_Phi, eh_trip_rho, eh_trip_Om)
!$OMP DO COLLAPSE(2)
do s = nC+1, nOrb-nR
do r = nC+1, nOrb-nR
do q = nC+1, nOrb-nR
@ -34,5 +38,7 @@ subroutine R_eh_triplet_Phi(nOrb,nC,nR,nS,eh_trip_Om,eh_trip_rho,eh_trip_Phi)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end subroutine

21
src/Parquet/R_pp_singlet_Gam.f90
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@ -60,7 +60,7 @@ subroutine R_pp_singlet_Gamma_C(nOrb,nO,nR,nVVs,eh_sing_Phi,eh_trip_Phi,pp_sing_
! Local variables
integer :: a,b,c,d
integer :: ab,cd
integer :: ab,cd,aa,a0
double precision,external :: Kronecker_delta
! Output variables
@ -69,22 +69,21 @@ subroutine R_pp_singlet_Gamma_C(nOrb,nO,nR,nVVs,eh_sing_Phi,eh_trip_Phi,pp_sing_
! Initialization
pp_sing_Gam_C(:,:) = 0d0
! !$OMP PARALLEL DEFAULT(NONE) &
! !$OMP PRIVATE(a, b, ab, c, d, cd, n) &
! !$OMP SHARED(nC, nOrb, nO, nS, pp_sing_Gam_C, eh_sing_rho, eh_sing_Om, eh_trip_rho, eh_trip_Om)
! !$OMP DO COLLAPSE(2)
ab = 0
a0 = nOrb - nR - nO
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(a, b, aa, ab, c, d, cd) &
!$OMP SHARED(nO, nOrb, nR, a0, pp_sing_Gam_C, eh_sing_Phi, eh_trip_Phi)
!$OMP DO
do a = nO+1, nOrb-nR
aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO
do b = a, nOrb-nR
ab = ab + 1
ab = aa + b
cd = 0
do c=nO+1,nOrb - nR
do d=c,nOrb - nR
cd = cd +1
pp_sing_Gam_C(ab,cd) = 0.5d0*eh_sing_Phi(a,b,c,d) - 1.5d0*eh_trip_Phi(a,b,c,d) &
+ 0.5d0*eh_sing_Phi(a,b,d,c) - 1.5d0*eh_trip_Phi(a,b,d,c)
@ -94,8 +93,8 @@ subroutine R_pp_singlet_Gamma_C(nOrb,nO,nR,nVVs,eh_sing_Phi,eh_trip_Phi,pp_sing_
end do
end do
end do
! !$OMP END DO
! !$OMP END PARALLEL
!$OMP END DO
!$OMP END PARALLEL
end subroutine

6
src/Parquet/R_pp_singlet_Phi.f90
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@ -21,6 +21,10 @@ subroutine R_pp_singlet_Phi(nOrb,nC,nR,nOO,nVV,ee_sing_Om,ee_sing_rho,hh_sing_Om
! Initialization
pp_sing_Phi(:,:,:,:) = 0d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(p, q, r, s, n) &
!$OMP SHARED(nC, nOrb, nR, nVV, nOO, pp_sing_Phi, ee_sing_rho, ee_sing_Om, hh_sing_rho, hh_sing_Om)
!$OMP DO COLLAPSE(2)
do s = nC+1, nOrb-nR
do r = nC+1, nOrb-nR
do q = nC+1, nOrb-nR
@ -40,5 +44,7 @@ subroutine R_pp_singlet_Phi(nOrb,nC,nR,nOO,nVV,ee_sing_Om,ee_sing_rho,hh_sing_Om
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end subroutine

6
src/Parquet/R_pp_triplet_Phi.f90
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@ -21,6 +21,10 @@ subroutine R_pp_triplet_Phi(nOrb,nC,nR,nOO,nVV,ee_trip_Om,ee_trip_rho,hh_trip_Om
! Initialization
pp_trip_Phi(:,:,:,:) = 0d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(p, q, r, s, n) &
!$OMP SHARED(nC, nOrb, nR, nVV, nOO, pp_trip_Phi, ee_trip_rho, ee_trip_Om, hh_trip_rho, hh_trip_Om)
!$OMP DO COLLAPSE(2)
do s = nC+1, nOrb-nR
do r = nC+1, nOrb-nR
do q = nC+1, nOrb-nR
@ -40,5 +44,7 @@ subroutine R_pp_triplet_Phi(nOrb,nC,nR,nOO,nVV,ee_trip_Om,ee_trip_rho,hh_trip_Om
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end subroutine

24
src/Parquet/R_screened_integrals.f90
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@ -157,10 +157,10 @@ subroutine R_pp_singlet_screened_integral(nOrb,nC,nO,nR,nOO,nVV,ERI,eh_sing_Phi,
rho1(:,:,:) = 0d0
rho2(:,:,:) = 0d0
! !$OMP PARALLEL DEFAULT(NONE) &
! !$OMP PRIVATE(p, q, a, b, ab, c, d, cd, i, j, ij, k, l, kl) &
! !$OMP SHARED(nC, nOrb, nR, nO, rho1, rho2, ERI, pp_sing_Gam, X1, Y1, X2, Y2)
! !$OMP DO COLLAPSE(2)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(p, q, a, b, ab, c, d, cd, i, j, ij, k, l, kl) &
!$OMP SHARED(nC, nOrb, nR, nO, rho1, rho2, ERI, eh_sing_Phi, eh_trip_Phi, X1, Y1, X2, Y2)
!$OMP DO COLLAPSE(2)
do q=nC+1,nOrb-nR
do p=nC+1,nOrb-nR
@ -231,8 +231,8 @@ subroutine R_pp_singlet_screened_integral(nOrb,nC,nO,nR,nOO,nVV,ERI,eh_sing_Phi,
end do
end do
! !$OMP END DO
! !$OMP END PARALLEL
!$OMP END DO
!$OMP END PARALLEL
end subroutine
@ -274,10 +274,10 @@ subroutine R_pp_triplet_screened_integral(nOrb,nC,nO,nR,nOO,nVV,ERI,eh_sing_Phi,
dim_1 = (nOrb - nO) * (nOrb - nO - 1) / 2
dim_2 = nO * (nO - 1) / 2
! !$OMP PARALLEL DEFAULT(NONE) &
! !$OMP PRIVATE(p, q, a, b, ab, c, d, cd, i, j, ij, k, l, kl) &
! !$OMP SHARED(nC, nOrb, nR, nO, rho1, rho2, ERI, pp_trip_Gam, X1, Y1, X2, Y2)
! !$OMP DO COLLAPSE(2)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(p, q, a, b, ab, c, d, cd, i, j, ij, k, l, kl) &
!$OMP SHARED(nC, nOrb, nR, nO, rho1, rho2, ERI, eh_sing_Phi, eh_trip_Phi, X1, Y1, X2, Y2)
!$OMP DO COLLAPSE(2)
do q = nC+1, nOrb-nR
do p = nC+1, nOrb-nR
@ -344,7 +344,7 @@ subroutine R_pp_triplet_screened_integral(nOrb,nC,nO,nR,nOO,nVV,ERI,eh_sing_Phi,
end do ! p
end do ! q
! !$OMP END DO
! !$OMP END PARALLEL
!$OMP END DO
!$OMP END PARALLEL
end subroutine