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Bug fix ao normalization ordering

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Stefano Battaglia 2025-12-10 11:53:54 +01:00 • committed by Matthias Krack
parent 6791cc05ba
commit f7b30401bb
1 changed files with 4 additions and 2 deletions
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6
src/trexio_utils.F
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@ -165,7 +165,6 @@ CONTAINS
row, col, row_size, col_size, &
row_offset, col_offset, i_trex
INTEGER, DIMENSION(2) :: nel_spin, kp_range, nmo_spin
INTEGER, DIMENSION(3) :: nkp_grid
INTEGER, DIMENSION(0:10) :: npot
INTEGER, DIMENSION(:), ALLOCATABLE :: nucleus_index, shell_ang_mom, r_power, &
shell_index, z_core, max_ang_mom_plus_1, &
@ -709,7 +708,10 @@ CONTAINS
temp(:, :) = MATMUL(orbtramat(lshell)%c2s, diag_ncgf)
diag_nsgf(:, :) = MATMUL(temp, TRANSPOSE(orbtramat(lshell)%s2c))
DO i = 1, nso(lshell)
i_trex = cp2k_to_trexio_ang_mom(i)
! cp2k_to_trexio contains the mapped global indices, but diag_nsgf
! is a small local matrix of dimension 2l+1, so I need to shift back
! the index by igf
i_trex = cp2k_to_trexio_ang_mom(igf+i) - igf
ao_normalization(igf + i) = diag_nsgf(i_trex, i_trex)
END DO