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Modification to read directly all 1e

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Thomas Applencourt 2018-01-04 16:27:11 -06:00 committed by GitHub
parent cfe0d25d03
commit aeffcfdbb0
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1 changed files with 11 additions and 23 deletions
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34
plugins/read_integral/read_integrals_mo.irp.f
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@ -1,12 +1,13 @@
program read_integrals
BEGIN_DOC
! Reads the integrals from the following files:
! - kinetic_mo
! - nuclear_mo
! - bielec_mo
! il for (Index Last value i j k l)
! - hcore_mo_il (kintec + nuclear + pseudo )
! - bielec_mo_il
END_DOC
PROVIDE ezfio_filename
call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("None")
call ezfio_set_integrals_monoelec_disk_access_mo_hcore("None")
call run
end
@ -31,37 +32,24 @@ subroutine run
allocate (A(mo_tot_num,mo_tot_num))
A = 0.d0
iunit = getunitandopen('kinetic_mo','r')
iunit = getunitandopen('hcore_mo_il','r')
do
read (iunit,*,end=10) i,j, integral
read (iunit,*,end=10) integral, i,j
A(i,j) = integral
enddo
10 continue
close(iunit)
call write_one_e_integrals('mo_kinetic_integral', A, size(A,1), size(A,2))
iunit = getunitandopen('nuclear_mo','r')
do
read (iunit,*,end=12) i,j, integral
A(i,j) = integral
enddo
12 continue
close(iunit)
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 write_one_e_integrals('mo_mono_elec_integral', A, size(A,1), size(A,2))
call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("Read")
allocate(buffer_i(mo_tot_num**4), buffer_values(mo_tot_num**4))
iunit = getunitandopen('bielec_mo','r')
iunit = getunitandopen('bielec_mo_il','r')
n_integrals=0
do
read (iunit,*,end=13) i,j,k,l, integral
read (iunit,*,end=13) integral, i,j,k,l
n_integrals += 1
call bielec_integrals_index(i, j, k, l, buffer_i(n_integrals) )
buffer_values(n_integrals) = integral