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// K calc

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This commit is contained in:
Abdallah Ammar 2024-12-12 18:25:52 +01:00
parent d28c0339ff
commit 84a989b0a5
1 changed files with 15 additions and 6 deletions
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21
src/AOtoMO/exchange_matrix_AO_basis.f90
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@ -74,14 +74,20 @@ subroutine exchange_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, K)
! !$OMP PARALLEL SHARED (NONE)
! !$OMP PRIVATE ()
! !$OMP SHARED ()
! !$OMP DO
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (nu, si, la, mu, &
!$OMP nunu0, nunu, lanu, numu, mumu0, mumu, simu, lala0, nula, &
!$OMP nunununu, nulanula, lanulanu, lanulanu0, nulanula0, &
!$OMP nulanusi, lanulamu, lanunusi, lanusinu , numumumu, &
!$OMP nulamula, nulalamu, lanumusi, lanusimu, nulamusi, &
!$OMP nulasimu, simunula, simulanu) &
!$OMP SHARED (nBas, P, ERI_chem, K)
!$OMP DO
do nu = 1, nBas
nunu0 = shiftr(nu * (nu - 1), 1)
nunu = nunu0 + nu
nunununu = shiftr(nunu * (nunu - 1), 1) + nunu
K(nu,nu) = -P(nu,nu) * ERI_chem(nunununu)
@ -219,8 +225,8 @@ subroutine exchange_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, K)
enddo ! mu
enddo ! nu
! !$OMP END DO
! !$OMP END PARALLEL
!$OMP END DO
!$OMP END PARALLEL
do nu = 1, nBas
@ -234,3 +240,6 @@ end subroutine
! ---