mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 13:53:49 +01:00
b91c9ebad1
* Converter for Pyscf * Scripts to read integrals and metadata and generates fake ezfio * update README * Trying to fix jbuilder bug in OCaml installation * Do AO->MO transformation from pyscf in QP * Optimization of reader due to format creux * Optimization of reader due to format creux 2
48 lines
1.2 KiB
Fortran
48 lines
1.2 KiB
Fortran
program read_integrals
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PROVIDE ezfio_filename
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call ezfio_set_integrals_monoelec_disk_access_ao_one_integrals("None")
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call run
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end
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subroutine run
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use map_module
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implicit none
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integer :: iunit
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integer :: getunitandopen
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integer ::i,j,k,l
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double precision :: integral
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double precision, allocatable :: A(:,:)
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integer :: n_integrals
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integer(key_kind), allocatable :: buffer_i(:)
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real(integral_kind), allocatable :: buffer_values(:)
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integer(key_kind) :: key
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call ezfio_set_integrals_monoelec_disk_access_ao_one_integrals("Read")
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allocate(buffer_i(ao_num**4/8), buffer_values(ao_num**4/8))
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iunit = getunitandopen('bielec_ao','r')
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n_integrals=0
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do
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read (iunit,*,end=13) i,j,k,l, integral
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n_integrals += 1
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call bielec_integrals_index(i, j, k, l, buffer_i(n_integrals) )
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buffer_values(n_integrals) = integral
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enddo
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13 continue
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close(iunit)
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call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values)
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call map_sort(ao_integrals_map)
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call map_unique(ao_integrals_map)
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call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
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call ezfio_set_integrals_bielec_disk_access_ao_integrals('Read')
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end
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