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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-30 10:18:07 +01:00

fixed h_core energy for multistate

This commit is contained in:
Barthélémy Pradines 2019-03-08 16:14:43 +01:00
parent be902c6636
commit adbb78a5ff
2 changed files with 2 additions and 2 deletions

View File

@ -18,8 +18,8 @@
enddo
enddo
double precision :: accu
accu = 0.d0
do i = 1, N_states
accu = 0.d0
do j = 1, mo_num
accu += one_e_dm_mo_alpha(j,j,i) + one_e_dm_mo_beta(j,j,i)
enddo

View File

@ -17,8 +17,8 @@
enddo
enddo
enddo
accu = 0.d0
do i = 1, N_states
accu = 0.d0
do j = 1, mo_num
accu += one_e_dm_mo_alpha_for_dft(j,j,i) + one_e_dm_mo_beta_for_dft(j,j,i)
enddo