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complex nos

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This commit is contained in:
Kevin Gasperich 2020-02-24 18:12:30 -06:00
parent 338e793ed6
commit 01d6d5acbc
1 changed files with 15 additions and 10 deletions
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25
src/determinants/density_matrix.irp.f
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@ -248,11 +248,6 @@ BEGIN_PROVIDER [ double precision, one_e_spin_density_mo, (mo_num,mo_num) ]
END_PROVIDER END_PROVIDER
subroutine set_natural_mos subroutine set_natural_mos
!todo: modify/implement for complex
if (is_complex) then
print*,irp_here,' not implemented for complex'
stop -1
endif
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Set natural orbitals, obtained by diagonalization of the one-body density matrix ! Set natural orbitals, obtained by diagonalization of the one-body density matrix
@ -263,6 +258,20 @@ subroutine set_natural_mos
label = "Natural" label = "Natural"
integer :: i,j,iorb,jorb integer :: i,j,iorb,jorb
if (is_complex) then
do i = 1, n_virt_orb
iorb = list_virt(i)
do j = 1, n_core_inact_act_orb
jorb = list_core_inact_act(j)
if(cdabs(one_e_dm_mo_complex(iorb,jorb)).ne. 0.d0)then
print*,'AHAHAH'
print*,iorb,jorb,one_e_dm_mo_complex(iorb,jorb)
stop
endif
enddo
enddo
call mo_as_svd_vectors_of_mo_matrix_eig_complex(one_e_dm_mo_complex,size(one_e_dm_mo_complex,1),mo_num,mo_num,mo_occ,label)
else
do i = 1, n_virt_orb do i = 1, n_virt_orb
iorb = list_virt(i) iorb = list_virt(i)
do j = 1, n_core_inact_act_orb do j = 1, n_core_inact_act_orb
@ -275,15 +284,11 @@ subroutine set_natural_mos
enddo enddo
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) 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)
endif
soft_touch mo_occ soft_touch mo_occ
end end
subroutine save_natural_mos subroutine save_natural_mos
!todo: modify/implement for complex
if (is_complex) then
print*,irp_here,' not implemented for complex'
stop -1
endif
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Save natural orbitals, obtained by diagonalization of the one-body density matrix in ! Save natural orbitals, obtained by diagonalization of the one-body density matrix in