mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-13 09:34:02 +01:00
130 lines
3.5 KiB
Fortran
130 lines
3.5 KiB
Fortran
BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ]
|
|
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_tot_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Diagonal Fock matrix in the MO basis
|
|
END_DOC
|
|
|
|
integer :: i,j
|
|
integer :: liwork, lwork, n, info
|
|
integer, allocatable :: iwork(:)
|
|
double precision, allocatable :: work(:), F(:,:), S(:,:)
|
|
|
|
|
|
allocate( F(mo_tot_num,mo_tot_num) )
|
|
do j=1,mo_tot_num
|
|
do i=1,mo_tot_num
|
|
F(i,j) = Fock_matrix_mo(i,j)
|
|
enddo
|
|
enddo
|
|
if(no_oa_or_av_opt)then
|
|
integer :: iorb,jorb
|
|
do i = 1, n_act_orb
|
|
iorb = list_act(i)
|
|
do j = 1, n_inact_orb
|
|
jorb = list_inact(j)
|
|
F(iorb,jorb) = 0.d0
|
|
F(jorb,iorb) = 0.d0
|
|
enddo
|
|
do j = 1, n_virt_orb
|
|
jorb = list_virt(j)
|
|
F(iorb,jorb) = 0.d0
|
|
F(jorb,iorb) = 0.d0
|
|
enddo
|
|
do j = 1, n_core_orb
|
|
jorb = list_core(j)
|
|
F(iorb,jorb) = 0.d0
|
|
F(jorb,iorb) = 0.d0
|
|
enddo
|
|
enddo
|
|
endif
|
|
|
|
|
|
|
|
|
|
! Insert level shift here
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
F(i,i) += 0.5d0*level_shift
|
|
enddo
|
|
|
|
do i = elec_alpha_num+1, mo_tot_num
|
|
F(i,i) += level_shift
|
|
enddo
|
|
|
|
n = mo_tot_num
|
|
lwork = 1+6*n + 2*n*n
|
|
liwork = 3 + 5*n
|
|
|
|
allocate(work(lwork))
|
|
allocate(iwork(liwork) )
|
|
|
|
lwork = -1
|
|
liwork = -1
|
|
|
|
call dsyevd( 'V', 'U', mo_tot_num, F, &
|
|
size(F,1), diagonal_Fock_matrix_mo, &
|
|
work, lwork, iwork, liwork, info)
|
|
|
|
if (info /= 0) then
|
|
print *, irp_here//' DSYEVD failed : ', info
|
|
stop 1
|
|
endif
|
|
lwork = int(work(1))
|
|
liwork = iwork(1)
|
|
deallocate(iwork)
|
|
deallocate(work)
|
|
|
|
allocate(work(lwork))
|
|
allocate(iwork(liwork) )
|
|
call dsyevd( 'V', 'U', mo_tot_num, F, &
|
|
size(F,1), diagonal_Fock_matrix_mo, &
|
|
work, lwork, iwork, liwork, info)
|
|
deallocate(iwork)
|
|
|
|
|
|
if (info /= 0) then
|
|
call dsyev( 'V', 'L', mo_tot_num, F, &
|
|
size(F,1), diagonal_Fock_matrix_mo, &
|
|
work, lwork, info)
|
|
|
|
if (info /= 0) then
|
|
print *, irp_here//' DSYEV failed : ', info
|
|
stop 1
|
|
endif
|
|
endif
|
|
|
|
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
|
mo_coef, size(mo_coef,1), F, size(F,1), &
|
|
0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
|
|
deallocate(work, F)
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! diagonal element of the fock matrix calculated as the sum over all the interactions
|
|
! with all the electrons in the RHF determinant
|
|
! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
|
|
END_DOC
|
|
integer :: i,j
|
|
double precision :: accu
|
|
do j = 1,elec_alpha_num
|
|
accu = 0.d0
|
|
do i = 1, elec_alpha_num
|
|
accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
|
|
enddo
|
|
diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j)
|
|
enddo
|
|
do j = elec_alpha_num+1,mo_tot_num
|
|
accu = 0.d0
|
|
do i = 1, elec_alpha_num
|
|
accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
|
|
enddo
|
|
diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j)
|
|
enddo
|
|
|
|
END_PROVIDER
|