mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-15 05:58:29 +02:00
206 lines
6.6 KiB
Fortran
206 lines
6.6 KiB
Fortran
![]() |
! ---
|
||
|
|
||
|
BEGIN_PROVIDER [ double precision, fock_tc_reigvec_mo, (mo_num, mo_num)]
|
||
|
&BEGIN_PROVIDER [ double precision, fock_tc_leigvec_mo, (mo_num, mo_num)]
|
||
|
&BEGIN_PROVIDER [ double precision, eigval_fock_tc_mo, (mo_num)]
|
||
|
&BEGIN_PROVIDER [ double precision, overlap_fock_tc_eigvec_mo, (mo_num, mo_num)]
|
||
|
|
||
|
BEGIN_DOC
|
||
|
! EIGENVECTORS OF FOCK MATRIX ON THE MO BASIS and their OVERLAP
|
||
|
END_DOC
|
||
|
|
||
|
implicit none
|
||
|
integer :: n_real_tc
|
||
|
integer :: i, j, k, l
|
||
|
double precision :: accu_d, accu_nd, accu_tmp
|
||
|
double precision :: norm
|
||
|
double precision, allocatable :: eigval_right_tmp(:)
|
||
|
double precision, allocatable :: F_tmp(:,:)
|
||
|
|
||
|
allocate( eigval_right_tmp(mo_num), F_tmp(mo_num,mo_num) )
|
||
|
|
||
|
PROVIDE Fock_matrix_tc_mo_tot
|
||
|
|
||
|
do i = 1, mo_num
|
||
|
do j = 1, mo_num
|
||
|
F_tmp(j,i) = Fock_matrix_tc_mo_tot(j,i)
|
||
|
enddo
|
||
|
enddo
|
||
|
! insert level shift here
|
||
|
do i = elec_beta_num+1, elec_alpha_num
|
||
|
F_tmp(i,i) += 0.5d0 * level_shift_tcscf
|
||
|
enddo
|
||
|
do i = elec_alpha_num+1, mo_num
|
||
|
F_tmp(i,i) += level_shift_tcscf
|
||
|
enddo
|
||
|
|
||
|
call non_hrmt_bieig( mo_num, F_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag &
|
||
|
, fock_tc_leigvec_mo, fock_tc_reigvec_mo &
|
||
|
, n_real_tc, eigval_right_tmp )
|
||
|
|
||
|
deallocate(F_tmp)
|
||
|
|
||
|
eigval_fock_tc_mo = eigval_right_tmp
|
||
|
|
||
|
! L.T x R
|
||
|
call dgemm( "T", "N", mo_num, mo_num, mo_num, 1.d0 &
|
||
|
, fock_tc_leigvec_mo, size(fock_tc_leigvec_mo, 1) &
|
||
|
, fock_tc_reigvec_mo, size(fock_tc_reigvec_mo, 1) &
|
||
|
, 0.d0, overlap_fock_tc_eigvec_mo, size(overlap_fock_tc_eigvec_mo, 1) )
|
||
|
|
||
|
! ---
|
||
|
|
||
|
accu_d = 0.d0
|
||
|
accu_nd = 0.d0
|
||
|
do i = 1, mo_num
|
||
|
do k = 1, mo_num
|
||
|
if(i==k) then
|
||
|
accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
|
||
|
accu_d += dabs(accu_tmp )
|
||
|
else
|
||
|
accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
|
||
|
accu_nd += accu_tmp * accu_tmp
|
||
|
if(dabs(overlap_fock_tc_eigvec_mo(k,i)) .gt. thresh_biorthog_nondiag)then
|
||
|
print *, 'k,i', k, i, overlap_fock_tc_eigvec_mo(k,i)
|
||
|
endif
|
||
|
endif
|
||
|
enddo
|
||
|
enddo
|
||
|
accu_nd = dsqrt(accu_nd) / accu_d
|
||
|
if(accu_nd .gt. thresh_biorthog_nondiag) then
|
||
|
print *, ' bi-orthog failed'
|
||
|
print *, ' accu_nd MO = ', accu_nd, thresh_biorthog_nondiag
|
||
|
print *, ' overlap_fock_tc_eigvec_mo = '
|
||
|
do i = 1, mo_num
|
||
|
write(*,'(100(F16.10,X))') overlap_fock_tc_eigvec_mo(i,:)
|
||
|
enddo
|
||
|
stop
|
||
|
endif
|
||
|
|
||
|
! ---
|
||
|
|
||
|
if(dabs(accu_d - dble(mo_num))/dble(mo_num) .gt. thresh_biorthog_diag) then
|
||
|
|
||
|
print *, ' mo_num = ', mo_num
|
||
|
print *, ' accu_d MO = ', accu_d, thresh_biorthog_diag
|
||
|
print *, ' normalizing vectors ...'
|
||
|
do i = 1, mo_num
|
||
|
norm = dsqrt(dabs(overlap_fock_tc_eigvec_mo(i,i)))
|
||
|
if(norm .gt. thresh_biorthog_diag) then
|
||
|
do k = 1, mo_num
|
||
|
fock_tc_reigvec_mo(k,i) *= 1.d0/norm
|
||
|
fock_tc_leigvec_mo(k,i) *= 1.d0/norm
|
||
|
enddo
|
||
|
endif
|
||
|
enddo
|
||
|
|
||
|
call dgemm( "T", "N", mo_num, mo_num, mo_num, 1.d0 &
|
||
|
, fock_tc_leigvec_mo, size(fock_tc_leigvec_mo, 1) &
|
||
|
, fock_tc_reigvec_mo, size(fock_tc_reigvec_mo, 1) &
|
||
|
, 0.d0, overlap_fock_tc_eigvec_mo, size(overlap_fock_tc_eigvec_mo, 1) )
|
||
|
|
||
|
accu_d = 0.d0
|
||
|
accu_nd = 0.d0
|
||
|
do i = 1, mo_num
|
||
|
do k = 1, mo_num
|
||
|
if(i==k) then
|
||
|
accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
|
||
|
accu_d += dabs(accu_tmp)
|
||
|
else
|
||
|
accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
|
||
|
accu_nd += accu_tmp * accu_tmp
|
||
|
if(dabs(overlap_fock_tc_eigvec_mo(k,i)) .gt. thresh_biorthog_nondiag)then
|
||
|
print *, 'k,i', k, i, overlap_fock_tc_eigvec_mo(k,i)
|
||
|
endif
|
||
|
endif
|
||
|
enddo
|
||
|
enddo
|
||
|
accu_nd = dsqrt(accu_nd) / accu_d
|
||
|
if(accu_nd .gt. thresh_biorthog_diag) then
|
||
|
print *, ' bi-orthog failed'
|
||
|
print *, ' accu_nd MO = ', accu_nd, thresh_biorthog_nondiag
|
||
|
print *, ' overlap_fock_tc_eigvec_mo = '
|
||
|
do i = 1, mo_num
|
||
|
write(*,'(100(F16.10,X))') overlap_fock_tc_eigvec_mo(i,:)
|
||
|
enddo
|
||
|
stop
|
||
|
endif
|
||
|
|
||
|
endif
|
||
|
|
||
|
! ---
|
||
|
|
||
|
END_PROVIDER
|
||
|
|
||
|
! ---
|
||
|
|
||
|
BEGIN_PROVIDER [ double precision, fock_tc_reigvec_ao, (ao_num, mo_num)]
|
||
|
&BEGIN_PROVIDER [ double precision, fock_tc_leigvec_ao, (ao_num, mo_num)]
|
||
|
&BEGIN_PROVIDER [ double precision, overlap_fock_tc_eigvec_ao, (mo_num, mo_num) ]
|
||
|
|
||
|
BEGIN_DOC
|
||
|
! EIGENVECTORS OF FOCK MATRIX ON THE AO BASIS and their OVERLAP
|
||
|
!
|
||
|
! THE OVERLAP SHOULD BE THE SAME AS overlap_fock_tc_eigvec_mo
|
||
|
END_DOC
|
||
|
|
||
|
implicit none
|
||
|
integer :: i, j, k, q, p
|
||
|
double precision :: accu, accu_d
|
||
|
double precision, allocatable :: tmp(:,:)
|
||
|
|
||
|
PROVIDE mo_l_coef mo_r_coef
|
||
|
|
||
|
! ! MO_R x R
|
||
|
call dgemm( 'N', 'N', ao_num, mo_num, mo_num, 1.d0 &
|
||
|
, mo_r_coef, size(mo_r_coef, 1) &
|
||
|
, fock_tc_reigvec_mo, size(fock_tc_reigvec_mo, 1) &
|
||
|
, 0.d0, fock_tc_reigvec_ao, size(fock_tc_reigvec_ao, 1) )
|
||
|
|
||
|
! MO_L x L
|
||
|
call dgemm( 'N', 'N', ao_num, mo_num, mo_num, 1.d0 &
|
||
|
, mo_l_coef, size(mo_l_coef, 1) &
|
||
|
, fock_tc_leigvec_mo, size(fock_tc_leigvec_mo, 1) &
|
||
|
, 0.d0, fock_tc_leigvec_ao, size(fock_tc_leigvec_ao, 1) )
|
||
|
|
||
|
allocate( tmp(mo_num,ao_num) )
|
||
|
|
||
|
! tmp <-- L.T x S_ao
|
||
|
call dgemm( "T", "N", mo_num, ao_num, ao_num, 1.d0 &
|
||
|
, fock_tc_leigvec_ao, size(fock_tc_leigvec_ao, 1), ao_overlap, size(ao_overlap, 1) &
|
||
|
, 0.d0, tmp, size(tmp, 1) )
|
||
|
|
||
|
! S <-- tmp x R
|
||
|
call dgemm( "N", "N", mo_num, mo_num, ao_num, 1.d0 &
|
||
|
, tmp, size(tmp, 1), fock_tc_reigvec_ao, size(fock_tc_reigvec_ao, 1) &
|
||
|
, 0.d0, overlap_fock_tc_eigvec_ao, size(overlap_fock_tc_eigvec_ao, 1) )
|
||
|
|
||
|
deallocate( tmp )
|
||
|
|
||
|
! ---
|
||
|
double precision :: norm
|
||
|
do i = 1, mo_num
|
||
|
norm = 1.d0/dsqrt(dabs(overlap_fock_tc_eigvec_ao(i,i)))
|
||
|
do j = 1, mo_num
|
||
|
fock_tc_reigvec_ao(j,i) *= norm
|
||
|
fock_tc_leigvec_ao(j,i) *= norm
|
||
|
enddo
|
||
|
enddo
|
||
|
|
||
|
allocate( tmp(mo_num,ao_num) )
|
||
|
|
||
|
! tmp <-- L.T x S_ao
|
||
|
call dgemm( "T", "N", mo_num, ao_num, ao_num, 1.d0 &
|
||
|
, fock_tc_leigvec_ao, size(fock_tc_leigvec_ao, 1), ao_overlap, size(ao_overlap, 1) &
|
||
|
, 0.d0, tmp, size(tmp, 1) )
|
||
|
|
||
|
! S <-- tmp x R
|
||
|
call dgemm( "N", "N", mo_num, mo_num, ao_num, 1.d0 &
|
||
|
, tmp, size(tmp, 1), fock_tc_reigvec_ao, size(fock_tc_reigvec_ao, 1) &
|
||
|
, 0.d0, overlap_fock_tc_eigvec_ao, size(overlap_fock_tc_eigvec_ao, 1) )
|
||
|
|
||
|
deallocate( tmp )
|
||
|
|
||
|
END_PROVIDER
|
||
|
|