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added routines to rotate orbitals without touching core orbitals

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eginer 2023-06-22 11:58:32 +02:00
parent 1e0e06d9cd
commit c3d257c7ac
4 changed files with 271 additions and 8 deletions
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13
src/tc_bi_ortho/tc_natorb.irp.f
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@ -23,7 +23,7 @@
dm_tmp(1:mo_num,1:mo_num) = -tc_transition_matrix_mo(1:mo_num,1:mo_num,1,1)
print *, ' dm_tmp'
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)
@ -32,8 +32,15 @@
thr_d = 1.d-6
thr_nd = 1.d-6
thr_deg = 1.d-3
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)
if(n_core_orb.ne.0)then
! print*,'core orbitals'
! pause
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&
! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo&
! , mo_num, natorb_tc_eigval )

6
src/tc_keywords/EZFIO.cfg
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@ -208,6 +208,12 @@ doc: Threshold to determine if diagonal elements of the bi-orthogonal condition
interface: ezfio,provider,ocaml
default: 1.e-6
[thresh_lr_angle]
type: double precision
doc: Maximum value of the angle between the couple of left and right orbital for the rotations
interface: ezfio,provider,ocaml
default: 20.0
[thresh_biorthog_nondiag]
type: Threshold
doc: Threshold to determine if non-diagonal elements of L.T x R are close enouph to 0

16
src/tc_scf/routines_rotates.irp.f
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@ -140,7 +140,11 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
! compute the overlap between the left and rescaled right
call build_s_matrix(ao_num, mo_num, mo_r_coef_new, mo_r_coef_new, ao_overlap, s_mat)
! call give_degen(fock_diag,mo_num,thr_deg,list_degen,n_degen_list)
call give_degen_full_list(fock_diag, mo_num, thr_deg, list_degen, n_degen_list)
if(n_core_orb.ne.0)then
call give_degen_full_listcore(fock_diag, mo_num, list_core, n_core_orb, thr_deg, list_degen, n_degen_list)
else
call give_degen_full_list(fock_diag, mo_num, thr_deg, list_degen, n_degen_list)
endif
print *, ' fock_matrix_mo'
do i = 1, mo_num
print *, i, fock_diag(i), angle_left_right(i)
@ -152,6 +156,8 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
! n_degen = ilast - ifirst +1
n_degen = list_degen(i,0)
if(n_degen .ge. 1000)n_degen = 1 ! convention for core orbitals
if(n_degen .eq. 1) cycle
allocate(stmp(n_degen,n_degen), smat2(n_degen,n_degen))
@ -279,7 +285,7 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
allocate(new_angles(mo_num))
new_angles(1:mo_num) = dabs(angle_left_right(1:mo_num))
max_angle = maxval(new_angles)
good_angles = max_angle.lt.45.d0
good_angles = max_angle.lt.thresh_lr_angle
print *, ' max_angle = ', max_angle
deallocate(new_angles)
@ -397,11 +403,11 @@ subroutine print_energy_and_mos(good_angles)
print *, ' TC SCF energy gradient = ', grad_non_hermit
print *, ' Max angle Left/right = ', max_angle_left_right
if(max_angle_left_right .lt. 45.d0) then
if(max_angle_left_right .lt. thresh_lr_angle) then
print *, ' Maximum angle BELOW 45 degrees, everthing is OK !'
good_angles = .true.
else if(max_angle_left_right .gt. 45.d0 .and. max_angle_left_right .lt. 75.d0) then
print *, ' Maximum angle between 45 and 75 degrees, this is not the best for TC-CI calculations ...'
else if(max_angle_left_right .gt. thresh_lr_angle .and. max_angle_left_right .lt. 75.d0) then
print *, ' Maximum angle between thresh_lr_angle and 75 degrees, this is not the best for TC-CI calculations ...'
good_angles = .false.
else if(max_angle_left_right .gt. 75.d0) then
print *, ' Maximum angle between ABOVE 75 degrees, YOU WILL CERTAINLY FIND TROUBLES IN TC-CI calculations ...'

244
src/utils/block_diag_degen_core.irp.f Normal file
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@ -0,0 +1,244 @@
subroutine diag_mat_per_fock_degen_core(fock_diag, mat_ref, listcore,ncore, n, thr_d, thr_nd, thr_deg, leigvec, reigvec, eigval)
BEGIN_DOC
!
! subroutine that diagonalizes a matrix mat_ref BY BLOCK
!
! the blocks are defined by the elements having the SAME DEGENERACIES in the entries "fock_diag"
!
! the elements of listcore are untouched
!
! examples : all elements having degeneracy 1 in fock_diag (i.e. not being degenerated) will be treated together
!
! : all elements having degeneracy 2 in fock_diag (i.e. two elements are equal) will be treated together
!
! : all elements having degeneracy 3 in fock_diag (i.e. two elements are equal) will be treated together
!
! etc... the advantage is to guarentee no spurious mixing because of numerical problems.
!
END_DOC
implicit none
integer, intent(in) :: n,ncore, listcore(ncore)
double precision, intent(in) :: fock_diag(n), mat_ref(n,n), thr_d, thr_nd, thr_deg
double precision, intent(out) :: leigvec(n,n), reigvec(n,n), eigval(n)
integer :: n_degen_list, n_degen,size_mat, i, j, k, icount, m, index_degen
integer :: ii, jj, i_good, j_good, n_real
integer :: icount_eigval
logical, allocatable :: is_ok(:)
integer, allocatable :: list_degen(:,:), list_same_degen(:)
integer, allocatable :: iorder(:), list_degen_sorted(:)
double precision, allocatable :: leigvec_unsrtd(:,:), reigvec_unsrtd(:,:), eigval_unsrtd(:)
double precision, allocatable :: mat_tmp(:,:), eigval_tmp(:), leigvec_tmp(:,:), reigvec_tmp(:,:)
allocate(leigvec_unsrtd(n,n), reigvec_unsrtd(n,n), eigval_unsrtd(n))
leigvec_unsrtd = 0.d0
reigvec_unsrtd = 0.d0
eigval_unsrtd = 0.d0
! obtain degeneracies
allocate(list_degen(n,0:n))
call give_degen_full_listcore(fock_diag, n, listcore, ncore, thr_deg, list_degen, n_degen_list)
allocate(iorder(n_degen_list), list_degen_sorted(n_degen_list))
do i = 1, n_degen_list
n_degen = list_degen(i,0)
list_degen_sorted(i) = n_degen
iorder(i) = i
enddo
! sort by number of degeneracies
call isort(list_degen_sorted, iorder, n_degen_list)
allocate(is_ok(n_degen_list))
is_ok = .True.
icount_eigval = 0
! loop over degeneracies
do i = 1, n_degen_list
if(.not.is_ok(i)) cycle
is_ok(i) = .False.
n_degen = list_degen_sorted(i)
if(n_degen.ge.1000)then
print*,'core orbital '
else
print *, ' diagonalizing for n_degen = ', n_degen
endif
k = 1
! group all the entries having the same degeneracies
!! do while (list_degen_sorted(i+k)==n_degen)
do m = i+1, n_degen_list
if(list_degen_sorted(m)==n_degen) then
is_ok(i+k) = .False.
k += 1
endif
enddo
print *, ' number of identical degeneracies = ', k
if(n_degen.ge.1000)then
n_degen = 1
endif
size_mat = k*n_degen
print *, ' size_mat = ', size_mat
allocate(mat_tmp(size_mat,size_mat), list_same_degen(size_mat))
allocate(eigval_tmp(size_mat), leigvec_tmp(size_mat,size_mat), reigvec_tmp(size_mat,size_mat))
! group all the elements sharing the same degeneracy
icount = 0
do j = 1, k ! jth set of degeneracy
index_degen = iorder(i+j-1)
do m = 1, n_degen
icount += 1
list_same_degen(icount) = list_degen(index_degen,m)
enddo
enddo
print *, ' list of elements '
do icount = 1, size_mat
print *, icount, list_same_degen(icount)
enddo
! you copy subset of matrix elements having all the same degeneracy in mat_tmp
do ii = 1, size_mat
i_good = list_same_degen(ii)
do jj = 1, size_mat
j_good = list_same_degen(jj)
mat_tmp(jj,ii) = mat_ref(j_good,i_good)
enddo
enddo
call non_hrmt_bieig( size_mat, mat_tmp, thr_d, thr_nd &
, leigvec_tmp, reigvec_tmp &
, n_real, eigval_tmp )
do ii = 1, size_mat
icount_eigval += 1
eigval_unsrtd(icount_eigval) = eigval_tmp(ii) ! copy eigenvalues
do jj = 1, size_mat ! copy the eigenvectors
j_good = list_same_degen(jj)
leigvec_unsrtd(j_good,icount_eigval) = leigvec_tmp(jj,ii)
reigvec_unsrtd(j_good,icount_eigval) = reigvec_tmp(jj,ii)
enddo
enddo
deallocate(mat_tmp, list_same_degen)
deallocate(eigval_tmp, leigvec_tmp, reigvec_tmp)
enddo
if(icount_eigval .ne. n) then
print *, ' pb !! (icount_eigval.ne.n)'
print *, ' icount_eigval,n', icount_eigval, n
stop
endif
deallocate(iorder)
allocate(iorder(n))
do i = 1, n
iorder(i) = i
enddo
call dsort(eigval_unsrtd, iorder, n)
do i = 1, n
print*,'sorted eigenvalues '
i_good = iorder(i)
eigval(i) = eigval_unsrtd(i)
print*,'i,eigval(i) = ',i,eigval(i)
do j = 1, n
leigvec(j,i) = leigvec_unsrtd(j,i_good)
reigvec(j,i) = reigvec_unsrtd(j,i_good)
enddo
enddo
deallocate(leigvec_unsrtd, reigvec_unsrtd, eigval_unsrtd)
deallocate(list_degen)
deallocate(iorder, list_degen_sorted)
deallocate(is_ok)
end
! ---
subroutine give_degen_full_listcore(A, n, listcore, ncore, thr, list_degen, n_degen_list)
BEGIN_DOC
! you enter with an array A(n) and spits out all the elements degenerated up to thr
!
! the elements of A(n) DON'T HAVE TO BE SORTED IN THE ENTRANCE: TOTALLY GENERAL
!
! list_degen(i,0) = number of degenerate entries
!
! list_degen(i,1) = index of the first degenerate entry
!
! list_degen(i,2:list_degen(i,0)) = list of all other dengenerate entries
!
! if list_degen(i,0) == 1 it means that there is no degeneracy for that element
!
! if list_degen(i,0) >= 1000 it means that it is core orbitals
END_DOC
implicit none
double precision, intent(in) :: A(n)
double precision, intent(in) :: thr
integer, intent(in) :: n,ncore, listcore(ncore)
integer, intent(out) :: list_degen(n,0:n), n_degen_list
integer :: i, j, icount, icheck,k
logical, allocatable :: is_ok(:)
allocate(is_ok(n))
n_degen_list = 0
is_ok = .True.
! you first exclude the "core" orbitals
do i = 1, ncore
j=listcore(i)
is_ok(j) = .False.
enddo
do i = 1, n
if(.not.is_ok(i)) cycle
n_degen_list +=1
is_ok(i) = .False.
list_degen(n_degen_list,1) = i
icount = 1
do j = i+1, n
if(dabs(A(i)-A(j)).lt.thr.and.is_ok(j)) then
is_ok(j) = .False.
icount += 1
list_degen(n_degen_list,icount) = j
endif
enddo
list_degen(n_degen_list,0) = icount
enddo
! you set all the core orbitals as separate entities
icheck = 0
do i = 1, n_degen_list
icheck += list_degen(i,0)
enddo
if(icheck.ne.(n-ncore))then
print *, ' pb ! :: icheck.ne.n-ncore'
print *, icheck, n-ncore
stop
endif
k=1000
do i = 1, ncore
n_degen_list+= 1
j=listcore(i)
list_degen(n_degen_list,1) = i
list_degen(n_degen_list,0) = k
k+=1
enddo
end
! ---