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!====================
program main
implicit none
! A test main program
!
!
!====================
! input data zone
integer :: ncenters,imult,icharge,atomchg(3) ! natoms, multiplicity, charge
character :: baselable*30,functional_in*30 ! basis lable, functional
real(8) :: coord(3,3) ! coordinate, atomcharge
! output data zone
integer :: iconv ! converge
real(8) :: energy_out,econv ! total energy, converge level
real(8) :: force_out(3,3),MLcharge_out(3)
! force, Mullikencharge
ncenters = 3
imult = 2
icharge = -1
baselable = '6-31g'
coord(1,1)= -2.13
coord(1,2)= -0.248
coord(1,3)= 0.000
coord(2,1)= -1.17
coord(2,2)= -0.248
coord(2,3)= 0.00
coord(3,1)= -2.45
coord(3,2)= 0.657
coord(3,3)= 0.00
atomchg(1) = 8
atomchg(2) = 1
atomchg(3) = 1
functional_in ='PBE_PBE'
call EngineUp(ncenters,imult,icharge,functional_in,&
coord,atomchg,baselable,&
force_out,energy_out,MLcharge_out,iconv,econv)
end program main
!====================
program main
implicit none
! A test main program
!
!
!====================
! input data zone
integer :: ncenters,imult,icharge,atomchg(2) ! natoms, multiplicity, charge
character :: baselable*30,functional_in*30 ! basis lable, functional
real(8) :: coord(2,3) ! coordinate, atomcharge
! output data zone
integer :: iconv ! converge
real(8) :: energy_out,econv ! total energy, converge level
real(8) :: force_out(2,3),MLcharge_out(2)
! force, Mullikencharge
ncenters = 2
imult = 2
icharge = -1
baselable = '6-31g'
coord(1,1)= 0.00
coord(1,2)= 0.00
coord(1,3)= 0.00
coord(2,1)= 1.10
coord(2,2)= 0.00
coord(2,3)= 0.00
atomchg(1) = 1
atomchg(2) = 1
functional_in ='PBE_PBE'
call EngineUp(ncenters,imult,icharge,functional_in,&
coord,atomchg,baselable,&
force_out,energy_out,MLcharge_out,iconv,econv)
end program main