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complex mo overlap

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This commit is contained in:
Kevin Gasperich 2020-01-28 15:40:00 -06:00
parent 79b75a11f7
commit 73f24c3130
1 changed files with 37 additions and 0 deletions
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37
src/mo_one_e_ints/mo_overlap.irp.f
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@ -37,3 +37,40 @@ BEGIN_PROVIDER [ double precision, mo_overlap,(mo_num,mo_num) ]
END_PROVIDER
BEGIN_PROVIDER [ complex*16, mo_overlap_complex,(mo_num,mo_num) ]
implicit none
BEGIN_DOC
! Provider to check that the MOs are indeed orthonormal.
END_DOC
integer :: i,j,n,l
integer :: lmax
lmax = (ao_num/4) * 4
!$OMP PARALLEL DO SCHEDULE(STATIC) DEFAULT(NONE) &
!$OMP PRIVATE(i,j,n,l) &
!$OMP SHARED(mo_overlap_complex,mo_coef_complex,ao_overlap_complex, &
!$OMP mo_num,ao_num,lmax)
do j=1,mo_num
do i= 1,mo_num
mo_overlap(i,j) = (0.d0,0.d0)
do n = 1, lmax,4
do l = 1, ao_num
mo_overlap_complex(i,j) = mo_overlap_complex(i,j) + dconjg(mo_coef_complex(l,i)) * &
( mo_coef_complex(n ,j) * ao_overlap_complex(l,n ) &
+ mo_coef_complex(n+1,j) * ao_overlap_complex(l,n+1) &
+ mo_coef_complex(n+2,j) * ao_overlap_complex(l,n+2) &
+ mo_coef_complex(n+3,j) * ao_overlap_complex(l,n+3) )
enddo
enddo
do n = lmax+1, ao_num
do l = 1, ao_num
mo_overlap_complex(i,j) = mo_overlap_complex(i,j) + mo_coef_complex(n,j) * dconjg(mo_coef_complex(l,i)) * ao_overlap_complex(l,n)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER