mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-26 14:23:43 +01:00
73 lines
1.9 KiB
Fortran
73 lines
1.9 KiB
Fortran
program NOFT
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Natural orbital functional theory module
|
|
END_DOC
|
|
|
|
PROVIDE mo_bielec_integrals_in_map
|
|
|
|
integer :: i,j
|
|
integer :: nMO,FL
|
|
double precision :: ET,EV
|
|
double precision :: integral,get_mo_bielec_integral
|
|
double precision,allocatable :: n(:)
|
|
|
|
print*, ''
|
|
print*, '*******************************'
|
|
print*, '*** NOFT functionals ***'
|
|
print*, '*******************************'
|
|
print*, ''
|
|
print*, 'SD = single determinant'
|
|
print*, 'MBB = Muller, Buijse and Baerends'
|
|
print*, 'POWER = Cioslowski and Pernal'
|
|
print*, 'BCC2 = Gritsenko and coworkers'
|
|
print*, 'CA = Csanyi and Arias'
|
|
print*, 'CGA = Csanyi, Goedecker and Arias'
|
|
print*, 'GU = Goedecker and Umrigar'
|
|
print*, 'ML = Marques and Lathiotakis'
|
|
print*, 'MLSIC = ML with self-interaction correction'
|
|
print*, 'PNOF2 = Piris natural orbital functional 2 (bug)'
|
|
print*, 'PNOF3 = Piris natural orbital functional 3'
|
|
print*, 'PNOF4 = Piris natural orbital functional 4'
|
|
print*, 'PNOF5 = Piris natural orbital functional 5 (NYI)'
|
|
print*, 'PNOF6x = Piris natural orbital functional 6 (x = d, u, h)'
|
|
print*, 'PNOF7 = Piris natural orbital functional 7 (NYI)'
|
|
print*, ''
|
|
print*, '*******************************'
|
|
print*, ''
|
|
print*, '*******************************'
|
|
print*, '*** NOFT energies ***'
|
|
print*, '*******************************'
|
|
print*, ''
|
|
|
|
! Occupation numbers
|
|
|
|
nMO = mo_tot_num
|
|
FL = elec_num/2
|
|
allocate(n(nMO))
|
|
n(1:nMO) = 0.5d0*mo_occ(1:mo_tot_num)
|
|
|
|
! Compute core energies
|
|
|
|
call NOFT_core(nMO,ET,EV,n)
|
|
|
|
! JK-only functionals
|
|
|
|
if(do_JK_functionals) call NOFT_JKfunc(nMO,FL,ET,EV,n)
|
|
|
|
! JKL-only functionals
|
|
|
|
if(do_JKL_functionals) call NOFT_JKLfunc(nMO,FL,ET,EV,n)
|
|
|
|
! PT2-NOFT correction
|
|
|
|
if(do_PT2_NOFT) call NOFT_JKLfunc(nMO,FL,n)
|
|
|
|
! End
|
|
|
|
print*, '*******************************'
|
|
print*, ''
|
|
|
|
end
|
|
|