mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 14:33:38 +01:00
49e9488f62
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
98 lines
2.3 KiB
Fortran
98 lines
2.3 KiB
Fortran
program ks_scf
|
|
BEGIN_DOC
|
|
! Produce `Kohn_Sham` MO orbital
|
|
! output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
|
! output: kohn_sham.energy
|
|
! optional: mo_basis.mo_coef
|
|
END_DOC
|
|
|
|
io_mo_one_e_integrals = "None"
|
|
touch io_mo_one_e_integrals
|
|
io_ao_one_e_integrals = "None"
|
|
touch io_ao_one_e_integrals
|
|
density_for_dft ="KS"
|
|
touch density_for_dft
|
|
print*, '**************************'
|
|
print*, 'mu_erf_dft = ',mu_erf_dft
|
|
print*, '**************************'
|
|
call check_coherence_functional
|
|
call create_guess
|
|
call orthonormalize_mos
|
|
call run
|
|
end
|
|
|
|
subroutine check_coherence_functional
|
|
implicit none
|
|
integer :: ifound_x,ifound_c
|
|
if(exchange_functional.eq."None")then
|
|
ifound_x = 1
|
|
else
|
|
ifound_x = index(exchange_functional,"short_range")
|
|
endif
|
|
|
|
if(correlation_functional.eq."None")then
|
|
ifound_c = 1
|
|
else
|
|
ifound_c = index(correlation_functional,"short_range")
|
|
endif
|
|
print*,ifound_x,ifound_c
|
|
if(ifound_x .ne.0 .or. ifound_c .ne. 0)then
|
|
print*,'YOU ARE USING THE RANGE SEPARATED KS PROGRAM BUT YOUR INPUT KEYWORD FOR '
|
|
print*,'exchange_functional is ',exchange_functional
|
|
print*,'correlation_functional is ',correlation_functional
|
|
print*,'CHANGE THE exchange_functional and correlation_functional keywords to range separated functionals'
|
|
print*,'or switch to the KS_SCF program that uses regular functionals'
|
|
stop
|
|
endif
|
|
|
|
end
|
|
|
|
|
|
|
|
subroutine create_guess
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Create a MO guess if no MOs are present in the EZFIO directory
|
|
END_DOC
|
|
logical :: exists
|
|
PROVIDE ezfio_filename
|
|
call ezfio_has_mo_basis_mo_coef(exists)
|
|
if (.not.exists) then
|
|
if (mo_guess_type == "HCore") then
|
|
mo_coef = ao_ortho_lowdin_coef
|
|
TOUCH mo_coef
|
|
mo_label = 'Guess'
|
|
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals,size(mo_one_e_integrals,1),size(mo_one_e_integrals,2),mo_label,.false.)
|
|
SOFT_TOUCH mo_coef mo_label
|
|
else if (mo_guess_type == "Huckel") then
|
|
call huckel_guess
|
|
else
|
|
print *, 'Unrecognized MO guess type : '//mo_guess_type
|
|
stop 1
|
|
endif
|
|
endif
|
|
end
|
|
|
|
subroutine run
|
|
|
|
BEGIN_DOC
|
|
! Run SCF calculation
|
|
END_DOC
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
double precision :: EHF
|
|
|
|
EHF = KS_energy
|
|
|
|
mo_label = "Orthonormalized"
|
|
|
|
! Choose SCF algorithm
|
|
|
|
call Roothaan_Hall_SCF
|
|
|
|
end
|
|
|
|
|