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opt memory access in Aph & Bph

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This commit is contained in:
AbdAmmar 2024-12-01 11:38:55 +01:00
parent 6cfe4a5dec
commit 20900979c4
2 changed files with 31 additions and 31 deletions
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4
src/LR/phLR_A.f90
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@ -60,7 +60,7 @@ subroutine phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph)
do b = nO+1, nBas-nR do b = nO+1, nBas-nR
jb = b + jb0 jb = b + jb0
Aph(ia,jb) = ct1 * ERI(i,b,a,j) + ct2 * ERI(i,b,j,a) Aph(ia,jb) = ct1 * ERI(b,i,j,a) + ct2 * ERI(b,j,a,i)
if(i_eq_j) then if(i_eq_j) then
if(a == b) Aph(ia,jb) = Aph(ia,jb) + e(a) - e(i) if(a == b) Aph(ia,jb) = Aph(ia,jb) + e(a) - e(i)
endif endif
@ -109,7 +109,7 @@ subroutine phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph)
do b = nO+1, nBas-nR do b = nO+1, nBas-nR
jb = b + jb0 jb = b + jb0
Aph(ia,jb) = ct2 * ERI(i,b,j,a) Aph(ia,jb) = ct2 * ERI(b,j,a,i)
if(i_eq_j) then if(i_eq_j) then
if(a == b) Aph(ia,jb) = Aph(ia,jb) + e(a) - e(i) if(a == b) Aph(ia,jb) = Aph(ia,jb) + e(a) - e(i)
endif endif

4
src/LR/phLR_B.f90
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@ -50,7 +50,7 @@ subroutine phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
do b = nO+1, nBas-nR do b = nO+1, nBas-nR
jb = b + jb0 jb = b + jb0
Bph(ia,jb) = ct1 * ERI(i,j,a,b) + ct2 * ERI(i,j,b,a) Bph(ia,jb) = ct1 * ERI(b,i,j,a) + ct2 * ERI(b,j,i,a)
enddo enddo
enddo enddo
enddo enddo
@ -94,7 +94,7 @@ subroutine phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
do b = nO+1, nBas-nR do b = nO+1, nBas-nR
jb = b + jb0 jb = b + jb0
Bph(ia,jb) = ct2 * ERI(i,j,b,a) Bph(ia,jb) = ct2 * ERI(b,j,i,a)
enddo enddo
enddo enddo
enddo enddo