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https://github.com/LCPQ/quantum_package
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Modification to read directly all 1e
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@ -1,12 +1,13 @@
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program read_integrals
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program read_integrals
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BEGIN_DOC
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BEGIN_DOC
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! Reads the integrals from the following files:
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! Reads the integrals from the following files:
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! - kinetic_mo
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! il for (Index Last value i j k l)
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! - nuclear_mo
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! - hcore_mo_il (kintec + nuclear + pseudo )
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! - bielec_mo
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! - bielec_mo_il
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END_DOC
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END_DOC
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PROVIDE ezfio_filename
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PROVIDE ezfio_filename
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call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("None")
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call ezfio_set_integrals_monoelec_disk_access_mo_hcore("None")
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call run
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call run
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end
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end
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@ -31,37 +32,24 @@ subroutine run
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allocate (A(mo_tot_num,mo_tot_num))
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allocate (A(mo_tot_num,mo_tot_num))
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A = 0.d0
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A = 0.d0
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iunit = getunitandopen('kinetic_mo','r')
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iunit = getunitandopen('hcore_mo_il','r')
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do
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do
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read (iunit,*,end=10) i,j, integral
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read (iunit,*,end=10) integral, i,j
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A(i,j) = integral
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A(i,j) = integral
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enddo
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enddo
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10 continue
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10 continue
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close(iunit)
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close(iunit)
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call write_one_e_integrals('mo_kinetic_integral', A, size(A,1), size(A,2))
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call write_one_e_integrals('mo_mono_elec_integral', A, size(A,1), size(A,2))
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iunit = getunitandopen('nuclear_mo','r')
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do
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read (iunit,*,end=12) i,j, integral
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A(i,j) = integral
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enddo
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12 continue
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close(iunit)
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call write_one_e_integrals('mo_ne_integral', A, size(A,1), size(A,2))
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call write_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
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size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
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call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("Read")
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call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("Read")
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allocate(buffer_i(mo_tot_num**4), buffer_values(mo_tot_num**4))
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allocate(buffer_i(mo_tot_num**4), buffer_values(mo_tot_num**4))
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iunit = getunitandopen('bielec_mo','r')
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iunit = getunitandopen('bielec_mo_il','r')
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n_integrals=0
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n_integrals=0
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do
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do
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read (iunit,*,end=13) i,j,k,l, integral
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read (iunit,*,end=13) integral, i,j,k,l
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n_integrals += 1
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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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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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buffer_values(n_integrals) = integral
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