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read_integrals works

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This commit is contained in:
Anthony Scemama 2017-06-08 11:19:35 +02:00
parent ed0336a85b
commit 9242ca4584
2 changed files with 10 additions and 3 deletions
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11
plugins/read_integral/read_integrals_mo.irp.f
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@ -1,4 +1,6 @@
program print_integrals program print_integrals
PROVIDE ezfio_filename
call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("None")
call run call run
end end
@ -18,9 +20,10 @@ subroutine run
real(integral_kind), allocatable :: buffer_values(:) real(integral_kind), allocatable :: buffer_values(:)
integer(key_kind) :: key integer(key_kind) :: key
call ezfio_set_mo_basis_mo_tot_num(mo_tot_num) call ezfio_get_mo_basis_mo_tot_num(mo_tot_num)
allocate (A(mo_tot_num_align,mo_tot_num)) allocate (A(mo_tot_num_align,mo_tot_num))
A = 0.d0
iunit = getunitandopen('kinetic_mo','r') iunit = getunitandopen('kinetic_mo','r')
do do
@ -41,6 +44,10 @@ subroutine run
close(iunit) close(iunit)
call write_one_e_integrals('mo_ne_integral', A, size(A,1), size(A,2)) call write_one_e_integrals('mo_ne_integral', A, size(A,1), size(A,2))
call write_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("Read") call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("Read")
allocate(buffer_i(mo_tot_num**4), buffer_values(mo_tot_num**4)) allocate(buffer_i(mo_tot_num**4), buffer_values(mo_tot_num**4))
@ -56,7 +63,7 @@ subroutine run
13 continue 13 continue
close(iunit) close(iunit)
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values) call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values,0.d0)
call map_sort(mo_integrals_map) call map_sort(mo_integrals_map)

2
src/Integrals_Bielec/map_integrals.irp.f
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@ -294,7 +294,7 @@ BEGIN_PROVIDER [ type(map_type), mo_integrals_map ]
call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,key_max) call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,key_max)
sze = key_max sze = key_max
call map_init(mo_integrals_map,sze) call map_init(mo_integrals_map,sze)
print*, 'MO map initialized' print*, 'MO map initialized: ', sze
END_PROVIDER END_PROVIDER
subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values) subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values)