2023-02-06 19:26:58 +01:00
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
program tc_scf
|
|
|
|
|
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! TODO : Put the documentation of the program here
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
|
|
|
|
|
|
print *, 'starting ...'
|
|
|
|
|
|
|
|
|
|
my_grid_becke = .True.
|
|
|
|
|
my_n_pt_r_grid = 30
|
|
|
|
|
my_n_pt_a_grid = 50
|
|
|
|
|
! my_n_pt_r_grid = 10 ! small grid for quick debug
|
|
|
|
|
! my_n_pt_a_grid = 26 ! small grid for quick debug
|
|
|
|
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
|
|
|
|
|
|
|
|
PROVIDE mu_erf
|
|
|
|
|
print *, ' mu = ', mu_erf
|
|
|
|
|
PROVIDE j1b_type
|
|
|
|
|
print *, ' j1b_type = ', j1b_type
|
|
|
|
|
print *, j1b_pen
|
|
|
|
|
|
|
|
|
|
!call create_guess()
|
|
|
|
|
!call orthonormalize_mos()
|
|
|
|
|
|
|
|
|
|
PROVIDE tcscf_algorithm
|
|
|
|
|
if(tcscf_algorithm == 'DIIS') then
|
|
|
|
|
call rh_tcscf_diis()
|
|
|
|
|
elseif(tcscf_algorithm == 'Simple') then
|
|
|
|
|
call rh_tcscf_simple()
|
|
|
|
|
else
|
|
|
|
|
print *, ' not implemented yet', tcscf_algorithm
|
|
|
|
|
stop
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
call minimize_tc_orb_angles()
|
|
|
|
|
call print_energy_and_mos()
|
|
|
|
|
|
|
|
|
|
end
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
subroutine create_guess()
|
|
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
|
logical :: exists
|
|
|
|
|
|
|
|
|
|
PROVIDE ezfio_filename
|
|
|
|
|
!call ezfio_has_mo_basis_mo_coef(exists)
|
|
|
|
|
exists = .false.
|
|
|
|
|
|
|
|
|
|
if(.not.exists) then
|
|
|
|
|
mo_label = 'Guess'
|
|
|
|
|
if(mo_guess_type == "HCore") then
|
|
|
|
|
mo_coef = ao_ortho_lowdin_coef
|
|
|
|
|
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef, 1), 1.d-10)
|
|
|
|
|
TOUCH mo_coef
|
|
|
|
|
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, 1, .false.)
|
|
|
|
|
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef, 1), 1.d-10)
|
|
|
|
|
SOFT_TOUCH mo_coef
|
|
|
|
|
elseif (mo_guess_type == "Huckel") then
|
|
|
|
|
call huckel_guess
|
|
|
|
|
else
|
|
|
|
|
print *, 'Unrecognized MO guess type : '//mo_guess_type
|
|
|
|
|
stop 1
|
|
|
|
|
endif
|
|
|
|
|
SOFT_TOUCH mo_label
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
end subroutine create_guess
|
|
|
|
|
|
|
|
|
|
! ---
|
2023-03-04 02:10:45 +01:00
|
|
|
|
