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https://github.com/LCPQ/quantum_package
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48 lines
1.4 KiB
Fortran
48 lines
1.4 KiB
Fortran
BEGIN_PROVIDER [ double precision, mo_overlap,(mo_tot_num_align,mo_tot_num)]
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implicit none
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integer :: i,j,n,l
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double precision :: f
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integer :: lmax
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lmax = iand(ao_num,-4)
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!$OMP PARALLEL DO SCHEDULE(STATIC) DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,n,l) &
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!$OMP SHARED(mo_overlap,mo_coef,ao_overlap, &
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!$OMP mo_tot_num,ao_num,lmax)
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do j=1,mo_tot_num
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do i= 1,mo_tot_num
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mo_overlap(i,j) = 0.d0
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do n = 1, lmax,4
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!DIR$ VECTOR ALIGNED
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do l = 1, ao_num
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mo_overlap(i,j) = mo_overlap(i,j) + mo_coef(l,i) * &
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( mo_coef(n ,j) * ao_overlap(l,n ) &
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+ mo_coef(n+1,j) * ao_overlap(l,n+1) &
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+ mo_coef(n+2,j) * ao_overlap(l,n+2) &
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+ mo_coef(n+3,j) * ao_overlap(l,n+3) )
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enddo
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enddo
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do n = lmax+1, ao_num
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!DIR$ VECTOR ALIGNED
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do l = 1, ao_num
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mo_overlap(i,j) = mo_overlap(i,j) + mo_coef(n,j) * mo_coef(l,i) * ao_overlap(l,n)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_tot_num)]
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implicit none
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integer :: i,j,n,l
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BEGIN_DOC
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! array of the mono electronic hamiltonian on the MOs basis
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! : sum of the kinetic and nuclear electronic potential
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END_DOC
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do j = 1, mo_tot_num
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do i = 1, mo_tot_num
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mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j)
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enddo
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enddo
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END_PROVIDER
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