From 8c01e47080ea31937864a9ed51aa79ace0170241 Mon Sep 17 00:00:00 2001 From: Abdallah Ammar Date: Sun, 8 Sep 2024 16:11:34 +0200 Subject: [PATCH] reduce lines to <= 132 char --- src/LR/ppLR_RG0T0pp_davidson.f90 | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) diff --git a/src/LR/ppLR_RG0T0pp_davidson.f90 b/src/LR/ppLR_RG0T0pp_davidson.f90 index 6cf336a..24ccdd1 100644 --- a/src/LR/ppLR_RG0T0pp_davidson.f90 +++ b/src/LR/ppLR_RG0T0pp_davidson.f90 @@ -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) !enddo !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 ! write(*,'(100(F15.7,2X))') (S_check(k,i), i = 1, shift2) !enddo !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 @@ -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(b .ne. d) cycle 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 ! b @@ -717,8 +721,9 @@ subroutine ppLR_H_diag(ispin, nOrb, nC, nO, nR, nOO, nVV, lambda, e, eF, ERI, H_ kl = kl + 1 if(i .ne. k) cycle if(j .ne. l) cycle - 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))) + 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))) enddo enddo enddo ! j