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Merge pull request #19 from QuantumPackage/dev-lct

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fixed h_core energy for multistate
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Anthony Scemama 2019-03-08 16:58:55 +01:00 committed by GitHub
commit f1bafe47c0
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2 changed files with 2 additions and 2 deletions
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2
src/determinants/psi_energy_mono_elec.irp.f
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@ -18,8 +18,8 @@
enddo enddo
enddo enddo
double precision :: accu double precision :: accu
accu = 0.d0
do i = 1, N_states do i = 1, N_states
accu = 0.d0
do j = 1, mo_num do j = 1, mo_num
accu += one_e_dm_mo_alpha(j,j,i) + one_e_dm_mo_beta(j,j,i) accu += one_e_dm_mo_alpha(j,j,i) + one_e_dm_mo_beta(j,j,i)
enddo enddo

2
src/dft_utils_one_e/one_e_energy_dft.irp.f
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@ -17,8 +17,8 @@
enddo enddo
enddo enddo
enddo enddo
accu = 0.d0
do i = 1, N_states do i = 1, N_states
accu = 0.d0
do j = 1, mo_num 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) accu += one_e_dm_mo_alpha_for_dft(j,j,i) + one_e_dm_mo_beta_for_dft(j,j,i)
enddo enddo