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complex orthonormalize mos

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This commit is contained in:
Kevin Gasperich 2020-01-28 16:44:16 -06:00
parent 92c2a3961e
commit 1dc9c3ed0b
1 changed files with 14 additions and 5 deletions
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19
src/mo_one_e_ints/orthonormalize.irp.f
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@ -1,11 +1,20 @@
subroutine orthonormalize_mos
implicit none
integer :: m,p,s
m = size(mo_coef,1)
p = size(mo_overlap,1)
call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num)
mo_label = 'Orthonormalized'
SOFT_TOUCH mo_coef mo_label
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)
p = size(mo_overlap,1)
call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num)
mo_label = 'Orthonormalized'
SOFT_TOUCH mo_coef mo_label
endif
end