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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-08 12:43:29 +01:00
qp2/plugins/local/ortho_three_e_ints/io_6_index_tensor.irp.f

64 lines
2.2 KiB
Fortran

subroutine write_array_6_index_tensor(n_orb,array_tmp,name_file)
implicit none
integer, intent(in) :: n_orb
character*(128), intent(in) :: name_file
double precision, intent(in) :: array_tmp(n_orb,n_orb,n_orb,n_orb,n_orb,n_orb)
character*(128) :: output
integer :: i_unit_output,getUnitAndOpen
PROVIDE ezfio_filename
output=trim(ezfio_filename)//'/work/'//trim(name_file)
i_unit_output = getUnitAndOpen(output,'W')
write(i_unit_output)array_tmp
close(unit=i_unit_output)
end
subroutine read_array_6_index_tensor(n_orb,array_tmp,name_file)
implicit none
character*(128) :: output
integer :: i_unit_output,getUnitAndOpen
integer, intent(in) :: n_orb
character*(128), intent(in) :: name_file
double precision, intent(out) :: array_tmp(n_orb,n_orb,n_orb,n_orb,n_orb,n_orb)
PROVIDE ezfio_filename
output=trim(ezfio_filename)//'/work/'//trim(name_file)
i_unit_output = getUnitAndOpen(output,'R')
read(i_unit_output)array_tmp
close(unit=i_unit_output)
end
subroutine read_fcidump_3_tc(array)
implicit none
double precision, intent(out) :: array(mo_num, mo_num, mo_num, mo_num, mo_num, mo_num)
integer :: i,j,k,l,m,n,i_mo, Reason
double precision :: integral
print*,'Reading the THREE-body integrals from a TC FCIDUMP'
open (unit=15, file="TCDUMP-nosym", status='old', &
access='sequential', action='read' )
read(15,*)i_mo
if(i_mo.ne.mo_num)then
print*,'Something went wrong in the read_fcidump_3_tc !'
print*,'i_mo.ne.mo_num !'
print*,i_mo,mo_num
stop
endif
do
read(15,*,IOSTAT=Reason)integral,i, j, m, k, l, n
if(Reason > 0)then
print*,'Something went wrong in the I/O of read_fcidump_3_tc'
stop
else if(Reason < 0)then
exit
else
! 1 2 3 1 2 3
! <i j m|k l n>
! (ik|jl|mn)
! integral = integral * 1.d0/3.d0 !!!! For NECI convention
array(i,j,m,k,l,n) = integral * 3.d0
endif
enddo
end