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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-19 02:55:19 +02:00

added no_ov_natorb

This commit is contained in:
Emmanuel Giner 2021-07-22 23:29:13 +02:00
parent 40bf8bd6dd
commit 4342169da8
3 changed files with 63 additions and 6 deletions

1
etc/openmp.rc Normal file
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@ -0,0 +1 @@
export OMP_NESTED=True

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@ -262,17 +262,48 @@ subroutine set_natural_mos
iorb = list_virt(i)
do j = 1, n_core_inact_act_orb
jorb = list_core_inact_act(j)
if(one_e_dm_mo(iorb,jorb).ne. 0.d0)then
print*,'AHAHAH'
print*,iorb,jorb,one_e_dm_mo(iorb,jorb)
stop
endif
enddo
enddo
call mo_as_svd_vectors_of_mo_matrix_eig(one_e_dm_mo,size(one_e_dm_mo,1),mo_num,mo_num,mo_occ,label)
soft_touch mo_occ
end
subroutine set_natorb_no_ov_rot
implicit none
BEGIN_DOC
! Set natural orbitals, obtained by diagonalization of the one-body density matrix
! in the |MO| basis
END_DOC
character*(64) :: label
double precision, allocatable :: tmp(:,:)
allocate(tmp(mo_num, mo_num))
label = "Natural"
tmp = one_e_dm_mo
integer :: i,j,iorb,jorb
do i = 1, n_virt_orb
iorb = list_virt(i)
do j = 1, n_core_inact_act_orb
jorb = list_core_inact_act(j)
tmp(iorb, jorb) = 0.d0
tmp(jorb, iorb) = 0.d0
enddo
enddo
call mo_as_svd_vectors_of_mo_matrix_eig(tmp,size(tmp,1),mo_num,mo_num,mo_occ,label)
soft_touch mo_occ
end
subroutine save_natural_mos_no_ov_rot
implicit none
BEGIN_DOC
! Save natural orbitals, obtained by diagonalization of the one-body density matrix in
! the |MO| basis
END_DOC
call set_natorb_no_ov_rot
call nullify_small_elements(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
call orthonormalize_mos
call save_mos
end
subroutine save_natural_mos
implicit none
BEGIN_DOC

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@ -0,0 +1,25 @@
program save_natorb
implicit none
BEGIN_DOC
! Save natural |MOs| into the |EZFIO|.
!
! This program reads the wave function stored in the |EZFIO| directory,
! extracts the corresponding natural orbitals and setd them as the new
! |MOs|.
!
! If this is a multi-state calculation, the density matrix that produces
! the natural orbitals is obtained from an average of the density
! matrices of each state with the corresponding
! :option:`determinants state_average_weight`
END_DOC
read_wf = .True.
touch read_wf
call save_natural_mos_no_ov_rot
call save_ref_determinant
call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('None')
call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('None')
call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('None')
call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('None')
call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('None')
end