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fixed openmp bug

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This commit is contained in:
Abdallah Ammar 2024-09-11 10:51:37 +02:00
parent b329da2d1c
commit ab4cca296e
2 changed files with 76 additions and 74 deletions
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4
src/GW/RGW_excitation_density.f90
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@ -29,7 +29,7 @@ subroutine RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY,rho)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(p, q, j, b, jb) &
!$OMP SHARED(nOrb, nC, nO, nR, ERI, tmp) &
!$OMP SHARED(nOrb, nC, nO, nR, ERI, tmp)
!$OMP DO COLLAPSE(2)
do p = 1, nOrb
do q = 1, nOrb
@ -43,7 +43,7 @@ subroutine RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY,rho)
enddo
enddo
!$OMP END DO
!$OMP END COLLAPSE
!$OMP END PARALLEL
call dgemm("N", "T", nOrb*nOrb, nS, nS, 1.d0, &
tmp(1,1,1), nOrb*nOrb, XpY(1,1), nS, &

146
src/GW/RGW_ppBSE.f90
View File

@ -41,6 +41,8 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS
integer :: i_data, supp_data_dbl_size, supp_data_int_size
integer :: n_states, n_states_diag
double precision :: tt1, tt2
double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:)
@ -124,61 +126,61 @@ 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)
!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
!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)
!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
!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)
!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
!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)
!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
!call wall_time(tt2)
!write(*,'(A,1X,F10.3)'), 'wall time for ppLR_C (sec)', tt2-tt1
print*, 'ppLR_D:'
call wall_time(tt1)
!print*, 'ppLR_D:'
!call wall_time(tt1)
call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
call wall_time(tt2)
write(*,'(A,1X,F10.3)'), 'wall time for ppLR_D (sec)', tt2-tt1
!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)
!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
!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)
!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
!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
! ---
@ -188,46 +190,46 @@ 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))
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
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
! 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_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")
!
! deallocate(Om, R)
! deallocate(supp_data_dbl, supp_data_int)
! stop
! ---