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95 lines
3.1 KiB
Fortran
95 lines
3.1 KiB
Fortran
BEGIN_PROVIDER [double precision, big_array_coulomb_integrals, (mo_num,mo_num, mo_num)]
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&BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_num,mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! big_array_coulomb_integrals(i,j) = <ij|ij> = (ii|jj)
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!
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! big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)
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END_DOC
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integer :: i,j,k,l
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double precision :: get_two_e_integral
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double precision :: integral
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do k = 1, mo_num
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do i = 1, mo_num
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do j = 1, mo_num
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l = j
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integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
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big_array_coulomb_integrals(j,i,k) = integral
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l = j
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integral = get_two_e_integral(i,j,l,k,mo_integrals_map)
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big_array_exchange_integrals(j,i,k) = integral
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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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BEGIN_PROVIDER [complex*16, big_array_coulomb_integrals_complex, (mo_num,mo_num, mo_num)]
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&BEGIN_PROVIDER [complex*16, big_array_exchange_integrals_complex,(mo_num,mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! big_array_coulomb_integrals(j,i,k) = <ij|kj> = (ik|jj)
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! big_array_exchange_integrals(j,i,k) = <ij|jk> = (ij|jk)
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! for both of these, i and k must be from same kpt for integral to be nonzero
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! TODO: only loop over half, and assign two elements:
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! b_a_coul_int(j,i,k) = b_a_coul_int(j,k,i)*
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! b_a_exch_int(j,i,k) = b_a_exch_int(j,k,i)*
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END_DOC
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integer :: i,j,k,l
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complex*16 :: get_two_e_integral_complex
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complex*16 :: integral
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do k = 1, mo_num
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do i = 1, mo_num
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do j = 1, mo_num
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l = j
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integral = get_two_e_integral_complex(i,j,k,l,mo_integrals_map,mo_integrals_map_2)
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big_array_coulomb_integrals_complex(j,i,k) = integral
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l = j
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integral = get_two_e_integral_complex(i,j,l,k,mo_integrals_map,mo_integrals_map_2)
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big_array_exchange_integrals_complex(j,i,k) = integral
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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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BEGIN_PROVIDER [complex*16, big_array_coulomb_integrals_kpts, (mo_num_per_kpt,kpt_num,mo_num_per_kpt, mo_num_per_kpt,kpt_num)]
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&BEGIN_PROVIDER [complex*16, big_array_exchange_integrals_kpts,(mo_num_per_kpt,kpt_num,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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! big_array_coulomb_integrals(j,kj,i,k,ki) = <ij|kj> = (ik|jj)
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! big_array_exchange_integrals(j,kj,i,k,ki) = <ij|jk> = (ij|jk)
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! for both of these, i and k must be from same kpt for integral to be nonzero
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! TODO: only loop over half, and assign two elements:
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! b_a_coul_int(j,i,k) = b_a_coul_int(j,k,i)*
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! b_a_exch_int(j,i,k) = b_a_exch_int(j,k,i)*
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END_DOC
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integer :: i,j,k,l
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integer :: ki,kj,kk,kl
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complex*16 :: get_two_e_integral_kpts
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complex*16 :: integral
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do ki = 1,kpt_num
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kk=ki
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do k = 1, mo_num_per_kpt
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do i = 1, mo_num_per_kpt
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do kj = 1,kpt_num
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kl=kj
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do j = 1, mo_num_per_kpt
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l = j
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integral = get_two_e_integral_kpts(i,j,k,l,ki,kj,kk,kl,mo_integrals_map,mo_integrals_map_2)
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big_array_coulomb_integrals_kpts(j,kj,i,k,ki) = integral
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l = j
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integral = get_two_e_integral_kpts(i,j,l,k,ki,kj,kl,kk,mo_integrals_map,mo_integrals_map_2)
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big_array_exchange_integrals_kpts(j,kj,i,k,ki) = integral
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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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END_PROVIDER
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