mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
92 lines
2.6 KiB
Fortran
92 lines
2.6 KiB
Fortran
|
BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ]
|
||
|
|
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,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(ao_num_align,ao_num), S(ao_num_align,ao_num) )
|
||
|
|
do j=1,ao_num
|
||
|
|
do i=1,ao_num
|
||
|
|
S(i,j) = ao_overlap(i,j)
|
||
|
|
F(i,j) = Fock_matrix_ao(i,j)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
n = ao_num
|
||
|
|
lwork = 1+6*n + 2*n*n
|
||
|
|
liwork = 3 + 5*n
|
||
|
|
|
||
|
|
allocate(work(lwork), iwork(liwork) )
|
||
|
|
|
||
|
|
lwork = -1
|
||
|
|
liwork = -1
|
||
|
|
|
||
|
|
call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
|
||
|
|
diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
|
||
|
|
! call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
|
||
|
|
! diagonal_Fock_matrix_mo, work, lwork, info)
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
if (info /= 0) then
|
||
|
|
print *, irp_here//' failed : ', info
|
||
|
|
stop 1
|
||
|
|
endif
|
||
|
|
lwork = int(work(1))
|
||
|
|
liwork = iwork(1)
|
||
|
|
deallocate(work,iwork)
|
||
|
|
allocate(work(lwork), iwork(liwork) )
|
||
|
|
! deallocate(work)
|
||
|
|
! allocate(work(lwork))
|
||
|
|
|
||
|
|
call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
|
||
|
|
diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
|
||
|
|
|
||
|
|
! call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
|
||
|
|
! diagonal_Fock_matrix_mo, work, lwork, info)
|
||
|
|
|
||
|
|
if (info /= 0) then
|
||
|
|
print *, irp_here//' failed : ', info
|
||
|
|
stop 1
|
||
|
|
endif
|
||
|
|
do j=1,mo_tot_num
|
||
|
|
do i=1,ao_num
|
||
|
|
eigenvectors_Fock_matrix_mo(i,j) = F(i,j)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
deallocate(work, iwork, F, S)
|
||
|
|
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 i = 1,elec_alpha_num
|
||
|
|
accu = 0.d0
|
||
|
|
do j = 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(i) = accu + mo_mono_elec_integral(i,i)
|
||
|
|
enddo
|
||
|
|
do i = elec_alpha_num+1,mo_tot_num
|
||
|
|
accu = 0.d0
|
||
|
|
do j = 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(i) = accu + mo_mono_elec_integral(i,i)
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|