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https://github.com/LCPQ/quantum_package
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73 lines
1.9 KiB
Fortran
73 lines
1.9 KiB
Fortran
program NOFT
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implicit none
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BEGIN_DOC
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! Natural orbital functional theory module
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END_DOC
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PROVIDE mo_bielec_integrals_in_map
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integer :: i,j
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integer :: nMO,FL
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double precision :: ET,EV
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double precision :: integral,get_mo_bielec_integral
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double precision,allocatable :: n(:)
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print*, ''
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print*, '*******************************'
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print*, '*** NOFT functionals ***'
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print*, '*******************************'
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print*, ''
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print*, 'SD = single determinant'
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print*, 'MBB = Muller, Buijse and Baerends'
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print*, 'POWER = Cioslowski and Pernal'
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print*, 'BCC2 = Gritsenko and coworkers'
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print*, 'CA = Csanyi and Arias'
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print*, 'CGA = Csanyi, Goedecker and Arias'
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print*, 'GU = Goedecker and Umrigar'
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print*, 'ML = Marques and Lathiotakis'
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print*, 'MLSIC = ML with self-interaction correction'
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print*, 'PNOF2 = Piris natural orbital functional 2 (bug)'
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print*, 'PNOF3 = Piris natural orbital functional 3'
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print*, 'PNOF4 = Piris natural orbital functional 4'
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print*, 'PNOF5 = Piris natural orbital functional 5 (NYI)'
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print*, 'PNOF6x = Piris natural orbital functional 6 (x = d, u, h)'
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print*, 'PNOF7 = Piris natural orbital functional 7 (NYI)'
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print*, ''
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print*, '*******************************'
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print*, ''
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print*, '*******************************'
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print*, '*** NOFT energies ***'
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print*, '*******************************'
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print*, ''
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! Occupation numbers
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nMO = mo_tot_num
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FL = elec_num/2
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allocate(n(nMO))
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n(1:nMO) = 0.5d0*mo_occ(1:mo_tot_num)
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! Compute core energies
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call NOFT_core(nMO,ET,EV,n)
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! JK-only functionals
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if(do_JK_functionals) call NOFT_JKfunc(nMO,FL,ET,EV,n)
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! JKL-only functionals
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if(do_JKL_functionals) call NOFT_JKLfunc(nMO,FL,ET,EV,n)
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! PT2-NOFT correction
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if(do_PT2_NOFT) call NOFT_JKLfunc(nMO,FL,n)
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! End
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print*, '*******************************'
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print*, ''
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end
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