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added one_e_dm_ao

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This commit is contained in:
Emmanuel Giner 2021-09-20 14:04:09 +02:00
parent cbb8d4aa6d
commit eaa0764f55
2 changed files with 10 additions and 0 deletions
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2
src/ao_two_e_ints/map_integrals.irp.f
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@ -327,6 +327,8 @@ double precision function get_ao_two_e_integral(i,j,k,l,map) result(result)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Gets one AO bi-electronic integral from the AO map ! Gets one AO bi-electronic integral from the AO map
!
! i,j,k,l in physicist notation <ij|kl>
END_DOC END_DOC
integer, intent(in) :: i,j,k,l integer, intent(in) :: i,j,k,l
integer(key_kind) :: idx integer(key_kind) :: idx

8
src/determinants/density_matrix.irp.f
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@ -415,6 +415,14 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, one_e_dm_ao, (ao_num, ao_num)]
implicit none
BEGIN_DOC
! one_e_dm_ao = one_e_dm_ao_alpha + one_e_dm_ao_beta
END_DOC
one_e_dm_ao = one_e_dm_ao_alpha + one_e_dm_ao_beta
END_PROVIDER
subroutine get_occupation_from_dets(istate,occupation) subroutine get_occupation_from_dets(istate,occupation)
implicit none implicit none