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save complex 1rdm

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This commit is contained in:
Kevin Gasperich 2021-05-12 13:45:42 -05:00
parent afe9fb1ad9
commit 2a5bd3d170
2 changed files with 54 additions and 0 deletions
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27
src/aux_quantities/EZFIO.cfg
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@ -37,4 +37,31 @@ doc: Beta one body density matrix on the |AO| basis computed with the wave funct
type: double precision
size: (ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)
[data_one_e_dm_alpha_mo_complex]
interface: ezfio, provider
doc: Alpha one body density matrix on the |MO| basis computed with the wave function
type: double precision
size: (2,mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
[data_one_e_dm_beta_mo_complex]
interface: ezfio, provider
doc: Beta one body density matrix on the |MO| basis computed with the wave function
type: double precision
size: (2,mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
[data_one_e_dm_alpha_ao_complex]
interface: ezfio, provider
doc: Alpha one body density matrix on the |AO| basis computed with the wave function
type: double precision
size: (2,ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)
[data_one_e_dm_beta_ao_complex]
interface: ezfio, provider
doc: Beta one body density matrix on the |AO| basis computed with the wave function
type: double precision
size: (2,ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)

27
src/tools/save_one_e_dm_cplx.irp.f Normal file
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@ -0,0 +1,27 @@
program save_one_e_dm_cplx
implicit none
BEGIN_DOC
! Program that computes the one body density on the |MO| and |AO| basis
! for $\alpha$ and $\beta$ electrons from the wave function
! stored in the |EZFIO| directory, and then saves it into the
! :ref:`module_aux_quantities`.
!
! Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo_complex`
! and :option:`aux_quantities data_one_e_dm_beta_mo_complex` (and the corresponding for |AO|)
END_DOC
read_wf = .True.
touch read_wf
call routine_save_one_e_dm_cplx
end
subroutine routine_save_one_e_dm_cplx
implicit none
BEGIN_DOC
! routine called by :c:func:`save_one_e_dm_cplx`
END_DOC
call ezfio_set_aux_quantities_data_one_e_dm_alpha_mo_complex(one_e_dm_mo_alpha_complex)
call ezfio_set_aux_quantities_data_one_e_dm_beta_mo_complex(one_e_dm_mo_beta_complex)
call ezfio_set_aux_quantities_data_one_e_dm_alpha_ao_complex(one_e_dm_ao_alpha_complex)
call ezfio_set_aux_quantities_data_one_e_dm_beta_ao_complex(one_e_dm_ao_beta_complex)
end