mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-19 12:32:34 +01:00
70 lines
1.4 KiB
Fortran
70 lines
1.4 KiB
Fortran
|
program scf
|
||
|
|
BEGIN_DOC
|
||
|
|
! Produce `Hartree_Fock` MO orbital with Slater cusp dressing
|
||
|
|
! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
||
|
|
! output: hartree_fock.energy
|
||
|
|
! optional: mo_basis.mo_coef
|
||
|
|
END_DOC
|
||
|
|
call check_mos
|
||
|
|
call debug
|
||
|
|
call run
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine check_mos
|
||
|
|
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
|
||
|
|
print *, 'Please run SCF first'
|
||
|
|
stop
|
||
|
|
endif
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine debug
|
||
|
|
implicit none
|
||
|
|
integer :: i
|
||
|
|
print *, 'A'
|
||
|
|
do i=1,nucl_num
|
||
|
|
print *, i, cusp_A(1:nucl_num, i)
|
||
|
|
enddo
|
||
|
|
print *, 'B'
|
||
|
|
do i=1,mo_tot_num
|
||
|
|
print *, i, cusp_B(1:nucl_num, i)
|
||
|
|
enddo
|
||
|
|
print *, 'C'
|
||
|
|
do i=1,mo_tot_num
|
||
|
|
print *, i, cusp_C(1:nucl_num, i)
|
||
|
|
enddo
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine run
|
||
|
|
|
||
|
|
BEGIN_DOC
|
||
|
|
! Run SCF calculation
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem
|
||
|
|
double precision :: EHF
|
||
|
|
integer :: i_it, i, j, k
|
||
|
|
|
||
|
|
EHF = HF_energy
|
||
|
|
|
||
|
|
mo_label = "CuspDressed"
|
||
|
|
|
||
|
|
call ezfio_set_Hartree_Fock_SlaterDressed_slater_coef_ezfio(cusp_B)
|
||
|
|
! Choose SCF algorithm
|
||
|
|
|
||
|
|
|
||
|
|
! call Roothaan_Hall_SCF
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
|