mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-30 16:15:48 +01:00
235 lines
7.4 KiB
Fortran
235 lines
7.4 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, natorb_tc_reigvec_mo, (mo_num, mo_num)]
|
|
&BEGIN_PROVIDER [ double precision, natorb_tc_leigvec_mo, (mo_num, mo_num)]
|
|
&BEGIN_PROVIDER [ double precision, natorb_tc_eigval, (mo_num)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! natorb_tc_reigvec_mo : RIGHT eigenvectors of the ground state transition matrix (equivalent of natural orbitals)
|
|
! natorb_tc_leigvec_mo : LEFT eigenvectors of the ground state transition matrix (equivalent of natural orbitals)
|
|
! natorb_tc_eigval : eigenvalues of the ground state transition matrix (equivalent of the occupation numbers). WARNINING :: can be negative !!
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: i, j, k
|
|
double precision :: thr_d, thr_nd, thr_deg, accu
|
|
double precision :: accu_d, accu_nd
|
|
double precision, allocatable :: dm_tmp(:,:), fock_diag(:)
|
|
|
|
allocate(dm_tmp(mo_num,mo_num), fock_diag(mo_num))
|
|
|
|
dm_tmp(1:mo_num,1:mo_num) = -tc_transition_matrix_mo(1:mo_num,1:mo_num,1,1)
|
|
|
|
print *, ' Transition density matrix '
|
|
do i = 1, mo_num
|
|
fock_diag(i) = fock_matrix_tc_mo_tot(i,i)
|
|
write(*, '(100(F16.10,X))') -dm_tmp(:,i)
|
|
enddo
|
|
|
|
print *, ' Transition density matrix AO'
|
|
do i = 1, ao_num
|
|
write(*, '(100(F16.10,X))') tc_transition_matrix_ao(:,i,1,1)
|
|
enddo
|
|
|
|
thr_d = 1.d-6
|
|
thr_nd = 1.d-6
|
|
thr_deg = 1.d-3
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
if(dabs(dm_tmp(j,i)).lt.thr_d)then
|
|
dm_tmp(j,i) = 0.d0
|
|
endif
|
|
enddo
|
|
enddo
|
|
! if(n_core_orb.ne.0)then
|
|
! call diag_mat_per_fock_degen_core( fock_diag, dm_tmp, list_core, n_core_orb, mo_num, thr_d, thr_nd, thr_deg &
|
|
! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval)
|
|
! else
|
|
! call diag_mat_per_fock_degen( fock_diag, dm_tmp, mo_num, thr_d, thr_nd, thr_deg &
|
|
! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval)
|
|
! endif
|
|
call non_hrmt_bieig(mo_num, dm_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag &
|
|
, natorb_tc_leigvec_mo, natorb_tc_reigvec_mo &
|
|
, mo_num, natorb_tc_eigval )
|
|
accu = 0.d0
|
|
do i = 1, mo_num
|
|
print*,'natorb_tc_eigval(i) = ',-natorb_tc_eigval(i)
|
|
accu += -natorb_tc_eigval(i)
|
|
enddo
|
|
print *, ' accu = ', accu
|
|
|
|
dm_tmp = 0.d0
|
|
do i = 1, mo_num
|
|
accu = 0.d0
|
|
do k = 1, mo_num
|
|
accu += natorb_tc_reigvec_mo(k,i) * natorb_tc_leigvec_mo(k,i)
|
|
enddo
|
|
accu = 1.d0/dsqrt(dabs(accu))
|
|
natorb_tc_reigvec_mo(:,i) *= accu
|
|
natorb_tc_leigvec_mo(:,i) *= accu
|
|
do j = 1, mo_num
|
|
do k = 1, mo_num
|
|
dm_tmp(j,i) += natorb_tc_reigvec_mo(k,i) * natorb_tc_leigvec_mo(k,j)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
accu_d = 0.d0
|
|
accu_nd = 0.d0
|
|
do i = 1, mo_num
|
|
accu_d += dm_tmp(i,i)
|
|
!write(*,'(100(F16.10,X))')dm_tmp(:,i)
|
|
do j = 1, mo_num
|
|
if(i==j)cycle
|
|
accu_nd += dabs(dm_tmp(j,i))
|
|
enddo
|
|
enddo
|
|
print *, ' Trace of the overlap between TC natural orbitals ', accu_d
|
|
print *, ' L1 norm of extra diagonal elements of overlap matrix ', accu_nd
|
|
|
|
deallocate(dm_tmp, fock_diag)
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, fock_diag_sorted_r_natorb, (mo_num, mo_num)]
|
|
&BEGIN_PROVIDER [ double precision, fock_diag_sorted_l_natorb, (mo_num, mo_num)]
|
|
&BEGIN_PROVIDER [ double precision, fock_diag_sorted_v_natorb, (mo_num)]
|
|
|
|
implicit none
|
|
integer :: i,j,k
|
|
integer, allocatable :: iorder(:)
|
|
double precision, allocatable :: fock_diag(:)
|
|
|
|
print *, ' Diagonal elements of the Fock matrix before '
|
|
|
|
do i = 1, mo_num
|
|
write(*,*) i, Fock_matrix_tc_mo_tot(i,i)
|
|
enddo
|
|
|
|
allocate(fock_diag(mo_num))
|
|
fock_diag = 0.d0
|
|
do i = 1, mo_num
|
|
fock_diag(i) = 0.d0
|
|
do j = 1, mo_num
|
|
do k = 1, mo_num
|
|
fock_diag(i) += natorb_tc_leigvec_mo(k,i) * Fock_matrix_tc_mo_tot(k,j) * natorb_tc_reigvec_mo(j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
allocate(iorder(mo_num))
|
|
do i = 1, mo_num
|
|
iorder(i) = i
|
|
enddo
|
|
call dsort(fock_diag, iorder, mo_num)
|
|
|
|
print *, ' Diagonal elements of the Fock matrix after '
|
|
do i = 1, mo_num
|
|
write(*,*) i, fock_diag(i)
|
|
enddo
|
|
deallocate(fock_diag)
|
|
|
|
do i = 1, mo_num
|
|
fock_diag_sorted_v_natorb(i) = natorb_tc_eigval(iorder(i))
|
|
do j = 1, mo_num
|
|
fock_diag_sorted_r_natorb(j,i) = natorb_tc_reigvec_mo(j,iorder(i))
|
|
fock_diag_sorted_l_natorb(j,i) = natorb_tc_leigvec_mo(j,iorder(i))
|
|
enddo
|
|
enddo
|
|
deallocate(iorder)
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, natorb_tc_reigvec_ao, (ao_num, mo_num)]
|
|
&BEGIN_PROVIDER [ double precision, natorb_tc_leigvec_ao, (ao_num, mo_num)]
|
|
&BEGIN_PROVIDER [ double precision, overlap_natorb_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_natorb_tc_eigvec_mo
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: i, j, k, q, p
|
|
double precision :: accu, accu_d
|
|
double precision, allocatable :: tmp(:,:)
|
|
|
|
|
|
! ! 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_diag_sorted_r_natorb, size(fock_diag_sorted_r_natorb, 1) &
|
|
, 0.d0, natorb_tc_reigvec_ao, size(natorb_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_diag_sorted_l_natorb, size(fock_diag_sorted_l_natorb, 1) &
|
|
, 0.d0, natorb_tc_leigvec_ao, size(natorb_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 &
|
|
, natorb_tc_leigvec_ao, size(natorb_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), natorb_tc_reigvec_ao, size(natorb_tc_reigvec_ao, 1) &
|
|
, 0.d0, overlap_natorb_tc_eigvec_ao, size(overlap_natorb_tc_eigvec_ao, 1) )
|
|
|
|
deallocate( tmp )
|
|
|
|
! ---
|
|
double precision :: norm
|
|
do i = 1, mo_num
|
|
norm = 1.d0/dsqrt(dabs(overlap_natorb_tc_eigvec_ao(i,i)))
|
|
do j = 1, mo_num
|
|
natorb_tc_reigvec_ao(j,i) *= norm
|
|
natorb_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 &
|
|
, natorb_tc_leigvec_ao, size(natorb_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), natorb_tc_reigvec_ao, size(natorb_tc_reigvec_ao, 1) &
|
|
, 0.d0, overlap_natorb_tc_eigvec_ao, size(overlap_natorb_tc_eigvec_ao, 1) )
|
|
|
|
|
|
|
|
deallocate( tmp )
|
|
|
|
accu_d = 0.d0
|
|
accu = 0.d0
|
|
do i = 1, mo_num
|
|
accu_d += overlap_natorb_tc_eigvec_ao(i,i)
|
|
do j = 1, mo_num
|
|
if(i==j)cycle
|
|
accu += dabs(overlap_natorb_tc_eigvec_ao(j,i))
|
|
enddo
|
|
enddo
|
|
print*,'Trace of the overlap_natorb_tc_eigvec_ao = ',accu_d
|
|
print*,'mo_num = ',mo_num
|
|
print*,'L1 norm of extra diagonal elements of overlap matrix ',accu
|
|
accu = accu / dble(mo_num**2)
|
|
|
|
END_PROVIDER
|
|
|