mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-12 10:48:31 +02:00
complex orthonormalize mos
This commit is contained in:
parent
92c2a3961e
commit
1dc9c3ed0b
@ -1,11 +1,20 @@
|
|||||||
subroutine orthonormalize_mos
|
subroutine orthonormalize_mos
|
||||||
implicit none
|
implicit none
|
||||||
integer :: m,p,s
|
integer :: m,p,s
|
||||||
|
if (is_periodic) then
|
||||||
|
m = size(mo_coef_complex,1)
|
||||||
|
p = size(mo_overlap_complex,1)
|
||||||
|
call ortho_lowdin_complex(mo_overlap_complex,p,mo_num,mo_coef_complex,m,ao_num)
|
||||||
|
mo_label = 'Orthonormalized'
|
||||||
|
SOFT_TOUCH mo_coef_complex mo_label
|
||||||
|
!TODO: should we do anything with the separate real/imag parts of mo_coef_complex?
|
||||||
|
else
|
||||||
m = size(mo_coef,1)
|
m = size(mo_coef,1)
|
||||||
p = size(mo_overlap,1)
|
p = size(mo_overlap,1)
|
||||||
call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num)
|
call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num)
|
||||||
mo_label = 'Orthonormalized'
|
mo_label = 'Orthonormalized'
|
||||||
SOFT_TOUCH mo_coef mo_label
|
SOFT_TOUCH mo_coef mo_label
|
||||||
|
endif
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user