mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-19 12:32:34 +01:00
106 lines
2.5 KiB
Fortran
106 lines
2.5 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,j,k
|
|
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 *, 'X'
|
|
do i=1,mo_tot_num
|
|
print *, i, cusp_C(1:nucl_num, i)
|
|
enddo
|
|
print *, '-----'
|
|
return
|
|
do k=-100,100
|
|
double precision :: x, y, z
|
|
x = 0.01d0 * k
|
|
y = 0.d0
|
|
do i=1,ao_num
|
|
z = 0.d0
|
|
do j=1,ao_prim_num(i)
|
|
z += ao_coef_normalized_ordered_transp(j,i) * dexp(-ao_expo_ordered_transp(j,i) * x**2)
|
|
enddo
|
|
y += mo_coef(i,1) * z
|
|
y += exp(-slater_expo(1)*dabs(x)) * slater_coef(1,1)
|
|
z = 0.d0
|
|
do j=1,ao_prim_num(i)
|
|
z += ao_coef_normalized_ordered_transp(j,i) * dexp(-ao_expo_ordered_transp(j,i) * x**2)
|
|
enddo
|
|
y -= z * GauSlaOverlap_matrix(i,1)* slater_coef(1,1)
|
|
enddo
|
|
print *, x, y
|
|
enddo
|
|
print *, '-----'
|
|
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
|
|
|
|
mo_label = 'None'
|
|
|
|
|
|
! print *, HF_energy
|
|
|
|
do i=1,ao_num
|
|
print *, mo_coef(i,1), cusp_corrected_mos(i,1)
|
|
enddo
|
|
mo_coef(1:ao_num,1:mo_tot_num) = cusp_corrected_mos(1:ao_num,1:mo_tot_num)
|
|
SOFT_TOUCH mo_coef slater_coef
|
|
call ezfio_set_Hartree_Fock_SlaterDressed_slater_coef_ezfio(slater_coef)
|
|
call ezfio_set_Hartree_Fock_SlaterDressed_projector(ao_ortho_canonical_coef(1:ao_num,1:ao_num))
|
|
call ezfio_set_Hartree_Fock_SlaterDressed_ao_orthoSlaOverlap(AO_orthoSlaOverlap_matrix)
|
|
call save_mos
|
|
print *, 'ci'
|
|
print *, mo_coef(1:ao_num,1)
|
|
print *, 'cAi'
|
|
print *, slater_coef
|
|
|
|
|
|
! EHF = HF_energy
|
|
! print *, HF_energy
|
|
! call Roothaan_Hall_SCF
|
|
|
|
end
|
|
|
|
|