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https://github.com/QuantumPackage/qp2.git
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146 lines
4.5 KiB
Fortran
146 lines
4.5 KiB
Fortran
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BEGIN_PROVIDER [ double precision, mo_overlap,(mo_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Provider to check that the MOs are indeed orthonormal.
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END_DOC
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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 = (ao_num/4) * 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_num,ao_num,lmax)
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do j=1,mo_num
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do i= 1,mo_num
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mo_overlap(i,j) = 0.d0
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do n = 1, lmax,4
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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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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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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, mo_overlap_complex,(mo_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Provider to check that the MOs are indeed orthonormal.
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END_DOC
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integer :: i,j,n,l
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integer :: lmax
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lmax = (ao_num/4) * 4
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!$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_complex,mo_coef_complex,ao_overlap_complex, &
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!$OMP mo_num,ao_num,lmax)
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do j=1,mo_num
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do i= 1,mo_num
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mo_overlap_complex(i,j) = (0.d0,0.d0)
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do n = 1, lmax,4
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do l = 1, ao_num
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mo_overlap_complex(i,j) = mo_overlap_complex(i,j) + dconjg(mo_coef_complex(l,i)) * &
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( mo_coef_complex(n ,j) * ao_overlap_complex(l,n ) &
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+ mo_coef_complex(n+1,j) * ao_overlap_complex(l,n+1) &
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+ mo_coef_complex(n+2,j) * ao_overlap_complex(l,n+2) &
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+ mo_coef_complex(n+3,j) * ao_overlap_complex(l,n+3) )
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enddo
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enddo
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do n = lmax+1, ao_num
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do l = 1, ao_num
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mo_overlap_complex(i,j) = mo_overlap_complex(i,j) + mo_coef_complex(n,j) * dconjg(mo_coef_complex(l,i)) * ao_overlap_complex(l,n)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, mo_overlap_kpts,(mo_num_per_kpt,mo_num_per_kpt,kpt_num) ]
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implicit none
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BEGIN_DOC
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! Provider to check that the MOs are indeed orthonormal.
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END_DOC
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integer :: i,j,n,l,k
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integer :: lmax
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print *, 'Providing MO overlap integrals'
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if (read_mo_integrals_overlap) then
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call ezfio_get_mo_one_e_ints_mo_integrals_overlap_kpts(mo_overlap_kpts)
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print *, 'MO overlap integrals read from disk'
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else
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print *, 'Providing MO overlap integrals from AO overlap integrals'
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! call ao_to_mo_kpts( &
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! ao_kinetic_integrals_kpts, &
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! size(ao_kinetic_integrals_kpts,1), &
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! mo_kinetic_integrals_kpts, &
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! size(mo_kinetic_integrals_kpts,1) &
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! )
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!endif
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lmax = (ao_num_per_kpt/4) * 4
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!$OMP PARALLEL DO SCHEDULE(STATIC) DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,n,l,k) &
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!$OMP SHARED(mo_overlap_kpts,mo_coef_kpts,ao_overlap_kpts, &
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!$OMP mo_num_per_kpt,ao_num_per_kpt,lmax,kpt_num)
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do k=1,kpt_num
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do j=1,mo_num_per_kpt
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do i= 1,mo_num_per_kpt
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mo_overlap_kpts(i,j,k) = (0.d0,0.d0)
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do n = 1, lmax,4
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do l = 1, ao_num_per_kpt
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mo_overlap_kpts(i,j,k) = mo_overlap_kpts(i,j,k) + dconjg(mo_coef_kpts(l,i,k)) * &
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( mo_coef_kpts(n ,j,k) * ao_overlap_kpts(l,n ,k) &
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+ mo_coef_kpts(n+1,j,k) * ao_overlap_kpts(l,n+1,k) &
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+ mo_coef_kpts(n+2,j,k) * ao_overlap_kpts(l,n+2,k) &
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+ mo_coef_kpts(n+3,j,k) * ao_overlap_kpts(l,n+3,k) )
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enddo
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enddo
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do n = lmax+1, ao_num_per_kpt
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do l = 1, ao_num_per_kpt
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mo_overlap_kpts(i,j,k) = mo_overlap_kpts(i,j,k) + mo_coef_kpts(n,j,k) * &
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dconjg(mo_coef_kpts(l,i,k)) * ao_overlap_kpts(l,n,k)
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enddo
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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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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_overlap_kpts_real, (mo_num_per_kpt, mo_num_per_kpt, kpt_num) ]
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implicit none
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BEGIN_DOC
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! Overlap for complex MOs
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END_DOC
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integer :: i,j,k
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do k=1,kpt_num
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do j=1,mo_num_per_kpt
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do i=1,mo_num_per_kpt
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mo_overlap_kpts_real(i,j,k) = dble(mo_overlap_kpts(i,j,k))
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enddo
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enddo
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enddo
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END_PROVIDER
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