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53 lines
1.5 KiB
Fortran
53 lines
1.5 KiB
Fortran
BEGIN_PROVIDER [double precision, ao_ortho_cano_n_e_ints, (mo_num,mo_num)]
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implicit none
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integer :: i1,j1,i,j
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double precision :: c_i1,c_j1
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ao_ortho_cano_n_e_ints = 0.d0
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
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!$OMP SHARED(mo_num,ao_num,ao_ortho_canonical_coef, &
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!$OMP ao_ortho_cano_n_e_ints, ao_integrals_n_e)
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do i = 1, mo_num
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do j = 1, mo_num
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do i1 = 1,ao_num
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c_i1 = ao_ortho_canonical_coef(i1,i)
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do j1 = 1,ao_num
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c_j1 = c_i1*ao_ortho_canonical_coef(j1,j)
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ao_ortho_cano_n_e_ints(j,i) = ao_ortho_cano_n_e_ints(j,i) + &
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c_j1 * ao_integrals_n_e(j1,i1)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [complex*16, ao_ortho_cano_n_e_ints_cplx, (mo_num,mo_num)]
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!todo: kpts
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implicit none
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integer :: i1,j1,i,j
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complex*16 :: c_i1,c_j1
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ao_ortho_cano_n_e_ints_cplx = (0.d0,0.d0)
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
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!$OMP SHARED(mo_num,ao_num,ao_ortho_canonical_coef_complex, &
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!$OMP ao_ortho_cano_n_e_ints_cplx, ao_integrals_n_e_complex)
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do i = 1, mo_num
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do j = 1, mo_num
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do i1 = 1,ao_num
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c_i1 = ao_ortho_canonical_coef_complex(i1,i)
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do j1 = 1,ao_num
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c_j1 = c_i1*dconjg(ao_ortho_canonical_coef_complex(j1,j))
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ao_ortho_cano_n_e_ints_cplx(j,i) = &
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ao_ortho_cano_n_e_ints_cplx(j,i) + &
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c_j1 * ao_integrals_n_e_complex(j1,i1)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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