mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-26 23:22:24 +02:00
339 lines
11 KiB
Fortran
339 lines
11 KiB
Fortran
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BEGIN_PROVIDER [ double precision, three_body_3_index, (mo_num, mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! 3 index matrix element of the -L three-body operator
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!
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! three_body_3_index(k,l,n) = < phi_k phi_l phi_n | phi_k phi_l phi_n >
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!
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! notice the -1 sign: in this way three_body_3_index can be directly used to compute Slater rules :)
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END_DOC
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integer :: i,j,m
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double precision :: integral, wall1, wall0
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character*(128) :: name_file
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print*,'Providing the three_body_3_index ...'
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name_file = 'three_body_3_index'
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call wall_time(wall0)
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if(read_three_body_ints)then
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print*,'Reading three_body_ints from disk ...'
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call read_array_3_index_tensor(mo_num,three_body_3_index,name_file)
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else
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provide x_W_ij_erf_rk
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three_body_3_index = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,m,integral) &
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!$OMP SHARED (mo_num,three_body_3_index)
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!$OMP DO SCHEDULE (guided) COLLAPSE(3)
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do m = 1, mo_num ! 3
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do j = 1, mo_num ! 2
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do i = 1, mo_num ! 1
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integral = 0.d0
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! 1 2 3 1 2 3
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call give_integrals_3_body(i,j,m,i,j,m,integral)
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three_body_3_index(i,j,m) = -1.d0 * integral
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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endif
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call wall_time(wall1)
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print*,'wall time for three_body_3_index',wall1 - wall0
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if(write_three_body_ints)then
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print*,'Writing three_body_3_index on disk ...'
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call write_array_3_index_tensor(mo_num,three_body_3_index,name_file)
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call ezfio_set_three_body_ints_io_three_body_ints("Read")
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, three_body_3_index_exch_12, (mo_num, mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! 3 index matrix EXCHANGE element of the -L three-body operator
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!
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! three_body_3_index_exch_12(k,l,n) = < phi_k phi_l phi_n | phi_l phi_k phi_n >
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!
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! notice the -1 sign: in this way three_body_3_index_exch_12 can be directly used to compute Slater rules :)
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END_DOC
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integer :: i,j,m
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double precision :: integral, wall1, wall0
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character*(128) :: name_file
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name_file = 'three_body_3_index_exch_12'
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print*,'Providing the three_body_3_index_exch_12 ...'
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call wall_time(wall0)
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if(read_three_body_ints)then
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print*,'Reading three_body_ints from disk ...'
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call read_array_3_index_tensor(mo_num,three_body_3_index_exch_12,name_file)
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else
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provide x_W_ij_erf_rk
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three_body_3_index_exch_12 = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,m,integral) &
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!$OMP SHARED (mo_num,three_body_3_index_exch_12)
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!$OMP DO SCHEDULE (guided) COLLAPSE(3)
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do m = 1, mo_num ! 3
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do j = 1, mo_num ! 2
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do i = 1, mo_num ! 1
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integral = 0.d0
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! 1 2 3 1 2 3
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call give_integrals_3_body(i,j,m,j,i,m,integral)
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three_body_3_index_exch_12(i,j,m) = -1.d0 * integral
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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endif
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call wall_time(wall1)
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print*,'wall time for three_body_3_index_exch_12',wall1 - wall0
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if(write_three_body_ints)then
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print*,'Writing three_body_3_index_exch_12 on disk ...'
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call write_array_3_index_tensor(mo_num,three_body_3_index_exch_12,name_file)
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call ezfio_set_three_body_ints_io_three_body_ints("Read")
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, three_body_3_index_exch_23, (mo_num, mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! 3 index matrix EXCHANGE element of the -L three-body operator
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!
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! three_body_3_index_exch_12(k,l,n) = < phi_k phi_l phi_n | phi_k phi_n phi_l >
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!
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! notice the -1 sign: in this way three_body_3_index_exch_12 can be directly used to compute Slater rules :)
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END_DOC
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integer :: i,j,m
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double precision :: integral, wall1, wall0
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character*(128) :: name_file
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print*,'Providing the three_body_3_index_exch_23 ...'
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call wall_time(wall0)
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name_file = 'three_body_3_index_exch_23'
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if(read_three_body_ints)then
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print*,'Reading three_body_ints from disk ...'
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call read_array_3_index_tensor(mo_num,three_body_3_index_exch_23,name_file)
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else
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provide x_W_ij_erf_rk
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three_body_3_index_exch_23 = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,m,integral) &
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!$OMP SHARED (mo_num,three_body_3_index_exch_23)
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!$OMP DO SCHEDULE (guided) COLLAPSE(3)
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do m = 1, mo_num ! 3
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do j = 1, mo_num ! 2
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do i = 1, mo_num ! 1
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integral = 0.d0
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! 1 2 3 1 2 3
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call give_integrals_3_body(i,j,m,i,m,j,integral)
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three_body_3_index_exch_23(i,j,m) = -1.d0 * integral
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall1)
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endif
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print*,'wall time for three_body_3_index_exch_23',wall1 - wall0
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if(write_three_body_ints)then
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print*,'Writing three_body_3_index_exch_23 on disk ...'
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call write_array_3_index_tensor(mo_num,three_body_3_index_exch_23,name_file)
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call ezfio_set_three_body_ints_io_three_body_ints("Read")
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, three_body_3_index_exch_13, (mo_num, mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! 3 index matrix EXCHANGE element of the -L three-body operator
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!
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! three_body_3_index_exch_12(k,l,n) = < phi_k phi_l phi_n | phi_k phi_n phi_l >
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!
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! notice the -1 sign: in this way three_body_3_index_exch_12 can be directly used to compute Slater rules :)
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END_DOC
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integer :: i,j,m
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double precision :: integral, wall1, wall0
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character*(128) :: name_file
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print*,'Providing the three_body_3_index_exch_13 ...'
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call wall_time(wall0)
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name_file = 'three_body_3_index_exch_13'
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if(read_three_body_ints)then
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print*,'Reading three_body_ints from disk ...'
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call read_array_3_index_tensor(mo_num,three_body_3_index_exch_13,name_file)
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else
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provide x_W_ij_erf_rk
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three_body_3_index_exch_13 = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,m,integral) &
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!$OMP SHARED (mo_num,three_body_3_index_exch_13)
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!$OMP DO SCHEDULE (guided)
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do m = 1, mo_num ! 3
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do j = 1, mo_num ! 2
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do i = 1, mo_num ! 1
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integral = 0.d0
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! 1 2 3 1 2 3
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call give_integrals_3_body(i,j,m,m,j,i,integral)
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three_body_3_index_exch_13(i,j,m) = -1.d0 * integral
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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endif
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call wall_time(wall1)
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print*,'wall time for three_body_3_index_exch_13',wall1 - wall0
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if(write_three_body_ints)then
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print*,'Writing three_body_3_index_exch_13 on disk ...'
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call write_array_3_index_tensor(mo_num,three_body_3_index_exch_13,name_file)
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call ezfio_set_three_body_ints_io_three_body_ints("Read")
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, three_body_3_index_exch_231, (mo_num, mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! 3 index matrix element of the -L three-body operator
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!
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! three_body_3_index_exch_231(k,l,n) = < phi_k phi_l phi_n | phi_l phi_n phi_k >
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!
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! notice the -1 sign: in this way three_body_3_index can be directly used to compute Slater rules :)
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END_DOC
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integer :: i,j,m
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double precision :: integral, wall1, wall0
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character*(128) :: name_file
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print*,'Providing the three_body_3_index_231 ...'
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call wall_time(wall0)
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name_file = 'three_body_3_index_exch_231'
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if(read_three_body_ints)then
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print*,'Reading three_body_ints from disk ...'
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call read_array_3_index_tensor(mo_num,three_body_3_index_exch_231,name_file)
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else
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provide x_W_ij_erf_rk
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three_body_3_index_exch_231 = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,m,integral) &
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!$OMP SHARED (mo_num,three_body_3_index_exch_231)
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!$OMP DO SCHEDULE (guided) COLLAPSE(3)
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do m = 1, mo_num ! 3
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do j = 1, mo_num ! 2
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do i = 1, mo_num ! 1
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integral = 0.d0
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! 1 2 3 1 2 3
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call give_integrals_3_body(i,j,m,j,m,i,integral)
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three_body_3_index_exch_231(i,j,m) = -1.d0 * integral
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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endif
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call wall_time(wall1)
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print*,'wall time for three_body_3_index_exch_231 ',wall1 - wall0
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if(write_three_body_ints)then
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print*,'Writing three_body_3_index_exch_231 on disk ...'
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call write_array_3_index_tensor(mo_num,three_body_3_index_exch_231,name_file)
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call ezfio_set_three_body_ints_io_three_body_ints("Read")
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, three_body_3_index_exch_312, (mo_num, mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! 3 index matrix element of the -L three-body operator
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!
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! three_body_3_index(k,l,n) = < phi_k phi_l phi_n | phi_l phi_n phi_k >
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!
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! notice the -1 sign: in this way three_body_3_index can be directly used to compute Slater rules :)
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END_DOC
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integer :: i,j,m
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double precision :: integral, wall1, wall0
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character*(128) :: name_file
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print*,'Providing the three_body_3_index_312 ...'
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call wall_time(wall0)
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name_file = 'three_body_3_index_exch_312'
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if(read_three_body_ints)then
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print*,'Reading three_body_ints from disk ...'
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call read_array_3_index_tensor(mo_num,three_body_3_index_exch_312,name_file)
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else
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provide x_W_ij_erf_rk
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three_body_3_index_exch_312 = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,m,integral) &
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!$OMP SHARED (mo_num,three_body_3_index_exch_312)
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!$OMP DO SCHEDULE (guided) COLLAPSE(3)
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do m = 1, mo_num ! 3
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do j = 1, mo_num ! 2
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do i = 1, mo_num ! 1
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integral = 0.d0
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! 1 2 3 1 2 3
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call give_integrals_3_body(i,j,m,m,i,j,integral)
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three_body_3_index_exch_312(i,j,m) = -1.d0 * integral
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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endif
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call wall_time(wall1)
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print*,'wall time for three_body_3_index_312',wall1 - wall0
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if(write_three_body_ints)then
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print*,'Writing three_body_3_index_exch_312 on disk ...'
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call write_array_3_index_tensor(mo_num,three_body_3_index_exch_312,name_file)
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call ezfio_set_three_body_ints_io_three_body_ints("Read")
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endif
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END_PROVIDER
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subroutine write_array_3_index_tensor(n_orb,array_tmp,name_file)
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implicit none
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integer, intent(in) :: n_orb
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character*(128), intent(in) :: name_file
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double precision, intent(in) :: array_tmp(n_orb,n_orb,n_orb)
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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PROVIDE ezfio_filename
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output=trim(ezfio_filename)//'/work/'//trim(name_file)
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i_unit_output = getUnitAndOpen(output,'W')
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write(i_unit_output)array_tmp
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close(unit=i_unit_output)
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end
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subroutine read_array_3_index_tensor(n_orb,array_tmp,name_file)
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implicit none
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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integer, intent(in) :: n_orb
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character*(128), intent(in) :: name_file
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double precision, intent(out) :: array_tmp(n_orb,n_orb,n_orb)
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PROVIDE ezfio_filename
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output=trim(ezfio_filename)//'/work/'//trim(name_file)
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i_unit_output = getUnitAndOpen(output,'R')
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read(i_unit_output)array_tmp
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close(unit=i_unit_output)
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end
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