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working on mo 2e int framework
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@ -25,3 +25,33 @@
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [complex*16, big_array_coulomb_integrals_periodic, (mo_num,mo_num, mo_num)]
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&BEGIN_PROVIDER [complex*16, big_array_exchange_integrals_periodic,(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_periodic
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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_periodic(i,j,k,l,mo_integrals_map,mo_integrals_map_2)
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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_periodic(i,j,l,k,mo_integrals_map,mo_integrals_map_2)
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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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@ -28,9 +28,60 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
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integer(bit_kind) :: mask_ijkl(N_int,4)
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integer(bit_kind) :: mask_ijkl(N_int,4)
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integer(bit_kind) :: mask_ijk(N_int,3)
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integer(bit_kind) :: mask_ijk(N_int,3)
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double precision :: cpu_1, cpu_2, wall_1, wall_2
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double precision :: cpu_1, cpu_2, wall_1, wall_2
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integer*8 :: get_mo_map_size, mo_map_size
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double precision, external :: map_mb
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PROVIDE mo_class
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PROVIDE mo_class
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if (is_periodic) then
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mo_two_e_integrals_in_map = .True.
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if (read_mo_two_e_integrals) then
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print*,'Reading the MO integrals'
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call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_periodic_1',mo_integrals_map)
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call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_periodic_2',mo_integrals_map_2)
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print*, 'MO integrals provided (periodic)'
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return
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else
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PROVIDE ao_two_e_integrals_in_map
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endif
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print *, ''
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print *, 'AO -> MO integrals transformation (periodic)'
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print *, '---------------------------------'
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print *, ''
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call wall_time(wall_1)
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call cpu_time(cpu_1)
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if(no_vvvv_integrals)then
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print*,'not implemented for periodic',irp_here
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stop -1
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call four_idx_novvvv_periodic
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else
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print*,'not implemented for periodic',irp_here
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stop -1
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call add_integrals_to_map_periodic(full_ijkl_bitmask_4)
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endif
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call wall_time(wall_2)
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call cpu_time(cpu_2)
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mo_map_size = get_mo_map_size()
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print*,'Molecular integrals provided:'
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print*,' Size of MO map 1 ', map_mb(mo_integrals_map) ,'MB'
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print*,' Size of MO map 2 ', map_mb(mo_integrals_map_2) ,'MB'
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print*,' Number of MO integrals: ', mo_map_size
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print*,' cpu time :',cpu_2 - cpu_1, 's'
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print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
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if (write_mo_two_e_integrals.and.mpi_master) then
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call ezfio_set_work_empty(.False.)
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call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_periodic_1',mo_integrals_map)
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call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_periodic_2',mo_integrals_map_2)
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call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')
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endif
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else
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mo_two_e_integrals_in_map = .True.
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mo_two_e_integrals_in_map = .True.
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if (read_mo_two_e_integrals) then
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if (read_mo_two_e_integrals) then
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print*,'Reading the MO integrals'
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print*,'Reading the MO integrals'
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@ -58,10 +109,8 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
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call wall_time(wall_2)
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call wall_time(wall_2)
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call cpu_time(cpu_2)
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call cpu_time(cpu_2)
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integer*8 :: get_mo_map_size, mo_map_size
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mo_map_size = get_mo_map_size()
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mo_map_size = get_mo_map_size()
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double precision, external :: map_mb
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print*,'Molecular integrals provided:'
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print*,'Molecular integrals provided:'
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print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB'
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print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB'
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print*,' Number of MO integrals: ', mo_map_size
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print*,' Number of MO integrals: ', mo_map_size
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@ -73,6 +122,7 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
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call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
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call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
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call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')
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call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')
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endif
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endif
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endif
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END_PROVIDER
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END_PROVIDER
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@ -54,6 +54,18 @@ mo_two_e_ints
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incomplete
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incomplete
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NOTES:
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number of unique 4-tuples with 8-fold symmetry is a8(n)=n*(n+1)*(n^2+n+2)/8
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number of unique 4-tuples with 4-fold symmetry is a4(n)=n^2*(n^2+3)/4
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a8 is number of unique real 2e ints with n mos
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a4 is number of unique* complex 2e ints with n mos (where p+i*q and p-i*q are counted as one, not two)
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a4(n) = a8(n) + a8(n-1)
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we can already generate the list of <ij|kl> with unique values for the 8-fold case
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the set of these for 4-fold symmetry is the union of the 8-fold set for n and the 8-fold set for n-1 with a simple transformation
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<ij|kl>_{4,n} = <ij|kl>_{8,n} + <(k+1)j|i(l+1)>_{8,n-1}
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############################
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############################
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