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reduce lines to <= 132 char

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Abdallah Ammar 2024-09-08 16:11:34 +02:00
parent 9e5c2c629f
commit 8c01e47080
1 changed files with 10 additions and 5 deletions
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15
src/LR/ppLR_RG0T0pp_davidson.f90
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@ -177,13 +177,16 @@ subroutine ppLR_RG0T0pp_davidson(ispin, TDA, nC, nO, nR, nOrb, nOO, nVV, lambda,
! write(*,'(100(F15.7,2X))') (U(k,i), i = 1, n_states_diag) ! write(*,'(100(F15.7,2X))') (U(k,i), i = 1, n_states_diag)
!enddo !enddo
!allocate(S_check(shift2,shift2)) !allocate(S_check(shift2,shift2))
!call dgemm("T", "N", shift2, shift2, N, 1.d0, U(1,1), size(U, 1), U(1,1), size(U, 1), 0.d0, S_check(1,1), size(S_check, 1)) !call dgemm("T", "N", shift2, shift2, N, 1.d0, &
! U(1,1), size(U, 1), U(1,1), size(U, 1), &
! 0.d0, S_check(1,1), size(S_check, 1))
!do k = 1, shift2 !do k = 1, shift2
! write(*,'(100(F15.7,2X))') (S_check(k,i), i = 1, shift2) ! write(*,'(100(F15.7,2X))') (S_check(k,i), i = 1, shift2)
!enddo !enddo
!deallocate(S_check) !deallocate(S_check)
call ppLR_HR_calc(ispin, nOrb, nC, nO, nR, nOO, nVV, lambda, e, eF, n_states_diag, ERI(1,1,1,1), U(1,shift1+1), W(1,shift1+1)) call ppLR_HR_calc(ispin, nOrb, nC, nO, nR, nOO, nVV, lambda, e, eF, n_states_diag, &
ERI(1,1,1,1), U(1,shift1+1), W(1,shift1+1))
else else
@ -701,7 +704,8 @@ subroutine ppLR_H_diag(ispin, nOrb, nC, nO, nR, nOO, nVV, lambda, e, eF, ERI, H_
if(a .ne. c) cycle if(a .ne. c) cycle
if(b .ne. d) cycle if(b .ne. d) cycle
H_diag(ab) = e(a) + e(b) - eF & H_diag(ab) = e(a) + e(b) - eF &
+ lambda * (ERI(a,b,c,d) + ERI(a,b,d,c)) / dsqrt((1.d0 + Kronecker_delta(a, b)) * (1.d0 + Kronecker_delta(c, d))) + lambda * (ERI(a,b,c,d) + ERI(a,b,d,c)) / dsqrt( (1.d0 + Kronecker_delta(a, b)) &
* (1.d0 + Kronecker_delta(c, d)))
enddo enddo
enddo enddo
enddo ! b enddo ! b
@ -717,8 +721,9 @@ subroutine ppLR_H_diag(ispin, nOrb, nC, nO, nR, nOO, nVV, lambda, e, eF, ERI, H_
kl = kl + 1 kl = kl + 1
if(i .ne. k) cycle if(i .ne. k) cycle
if(j .ne. l) cycle if(j .ne. l) cycle
H_diag(ij) = (e(i) + e(j) - eF) & H_diag(ij) = e(i) + e(j) - eF &
- lambda * (ERI(i,j,k,l) + ERI(i,j,l,k)) / dsqrt((1.d0 + Kronecker_delta(i, j)) * (1.d0 + Kronecker_delta(k, l))) - lambda * (ERI(i,j,k,l) + ERI(i,j,l,k)) / dsqrt( (1.d0 + Kronecker_delta(i, j)) &
* (1.d0 + Kronecker_delta(k, l)))
enddo enddo
enddo enddo
enddo ! j enddo ! j