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split tc_prop.irp.f into tc_natorb.irp.f

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eginer 2022-10-29 18:53:25 +02:00
parent 39d770686f
commit c7dd091b63
5 changed files with 203 additions and 199 deletions
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187
src/tc_bi_ortho/tc_natorb.irp.f Normal file
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@ -0,0 +1,187 @@
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)]
implicit none
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
double precision, allocatable :: dm_tmp(:,:)
integer :: i,j,k,n_real
allocate( dm_tmp(mo_num,mo_num))
dm_tmp(:,:) = -tc_transition_matrix(:,:,1,1)
print*,'dm_tmp'
do i = 1, mo_num
write(*,'(100(F16.10,X))')-dm_tmp(:,i)
enddo
call non_hrmt_bieig( mo_num, dm_tmp&
, natorb_tc_leigvec_mo, natorb_tc_reigvec_mo&
, n_real, natorb_tc_eigval )
double precision :: accu
accu = 0.d0
do i = 1, n_real
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, n_real
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, n_real
do k = 1, mo_num
dm_tmp(j,i) += natorb_tc_reigvec_mo(k,i) * natorb_tc_leigvec_mo(k,j)
enddo
enddo
enddo
double precision :: accu_d, accu_nd
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
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
print*,'Diagonal elements of the Fock matrix before '
do i = 1, mo_num
write(*,*)i,Fock_matrix_tc_mo_tot(i,i)
enddo
double precision, allocatable :: fock_diag(:)
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
integer, allocatable :: iorder(:)
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
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
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

186
src/tc_bi_ortho/tc_prop.irp.f
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@ -49,192 +49,6 @@ BEGIN_PROVIDER [ double precision, tc_transition_matrix, (mo_num, mo_num,N_state
END_PROVIDER END_PROVIDER
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)]
implicit none
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
double precision, allocatable :: dm_tmp(:,:)
integer :: i,j,k,n_real
allocate( dm_tmp(mo_num,mo_num))
dm_tmp(:,:) = -tc_transition_matrix(:,:,1,1)
print*,'dm_tmp'
do i = 1, mo_num
write(*,'(100(F16.10,X))')-dm_tmp(:,i)
enddo
call non_hrmt_bieig( mo_num, dm_tmp&
, natorb_tc_leigvec_mo, natorb_tc_reigvec_mo&
, n_real, natorb_tc_eigval )
double precision :: accu
accu = 0.d0
do i = 1, n_real
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, n_real
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, n_real
do k = 1, mo_num
dm_tmp(j,i) += natorb_tc_reigvec_mo(k,i) * natorb_tc_leigvec_mo(k,j)
enddo
enddo
enddo
double precision :: accu_d, accu_nd
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
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
print*,'Diagonal elements of the Fock matrix before '
do i = 1, mo_num
write(*,*)i,Fock_matrix_tc_mo_tot(i,i)
enddo
double precision, allocatable :: fock_diag(:)
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
integer, allocatable :: iorder(:)
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
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
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
BEGIN_PROVIDER [double precision, tc_bi_ortho_dipole, (3,N_states)] BEGIN_PROVIDER [double precision, tc_bi_ortho_dipole, (3,N_states)]
implicit none implicit none
integer :: i,j,istate,m integer :: i,j,istate,m

2
src/tc_bi_ortho/test_natorb.irp.f
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@ -32,7 +32,7 @@ subroutine routine
thr_deg = 1.d-6 thr_deg = 1.d-6
mat_ref = -one_e_dm_mo mat_ref = -one_e_dm_mo
print*,'diagonalization by block' print*,'diagonalization by block'
call diagonalize_dm_per_fock_degen(fock_diag,mat_ref,mo_num,thr_deg,leigvec,reigvec,eigval) call diag_mat_per_fock_degen(fock_diag,mat_ref,mo_num,thr_deg,leigvec,reigvec,eigval)
call non_hrmt_bieig( mo_num, mat_ref& call non_hrmt_bieig( mo_num, mat_ref&
, leigvec_ref, reigvec_ref& , leigvec_ref, reigvec_ref&
, n_real, eigval_ref) , n_real, eigval_ref)

23
src/tc_scf/routines_rotates.irp.f
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@ -52,31 +52,32 @@ subroutine routine_save_rotated_mos(thr_deg,good_angles)
enddo enddo
double precision, allocatable :: fock_diag(:),s_mat(:,:) double precision, allocatable :: fock_diag(:),s_mat(:,:)
integer, allocatable :: list_degen(:,:) integer, allocatable :: list_degen(:,:)
allocate(list_degen(2,mo_num),s_mat(mo_num,mo_num),fock_diag(mo_num)) allocate(list_degen(mo_num,0:mo_num),s_mat(mo_num,mo_num),fock_diag(mo_num))
do i = 1, mo_num do i = 1, mo_num
fock_diag(i) = Fock_matrix_tc_mo_tot(i,i) fock_diag(i) = Fock_matrix_tc_mo_tot(i,i)
enddo enddo
! compute the overlap between the left and rescaled right ! 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 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(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)
print*,'fock_matrix_mo' print*,'fock_matrix_mo'
do i = 1, mo_num do i = 1, mo_num
print*,i,fock_diag(i),angle_left_right(i) print*,i,fock_diag(i),angle_left_right(i)
enddo enddo
do i = 1, n_degen_list do i = 1, n_degen_list
ifirst = list_degen(1,i) ! ifirst = list_degen(1,i)
ilast = list_degen(2,i) ! ilast = list_degen(2,i)
n_degen = ilast - ifirst +1 ! n_degen = ilast - ifirst +1
print*,'ifirst,n_degen = ',ifirst,n_degen n_degen = list_degen(i,0)
double precision, allocatable :: stmp(:,:),T(:,:),Snew(:,:),smat2(:,:) double precision, allocatable :: stmp(:,:),T(:,:),Snew(:,:),smat2(:,:)
double precision, allocatable :: mo_l_coef_tmp(:,:),mo_r_coef_tmp(:,:),mo_l_coef_new(:,:) double precision, allocatable :: mo_l_coef_tmp(:,:),mo_r_coef_tmp(:,:),mo_l_coef_new(:,:)
allocate(stmp(n_degen,n_degen),smat2(n_degen,n_degen)) allocate(stmp(n_degen,n_degen),smat2(n_degen,n_degen))
allocate(mo_r_coef_tmp(ao_num,n_degen),mo_l_coef_tmp(ao_num,n_degen),mo_l_coef_new(ao_num,n_degen)) allocate(mo_r_coef_tmp(ao_num,n_degen),mo_l_coef_tmp(ao_num,n_degen),mo_l_coef_new(ao_num,n_degen))
allocate(T(n_degen,n_degen),Snew(n_degen,n_degen)) allocate(T(n_degen,n_degen),Snew(n_degen,n_degen))
do j = 1, n_degen do j = 1, n_degen
mo_r_coef_tmp(1:ao_num,j) = mo_r_coef_new(1:ao_num,j+ifirst-1) mo_r_coef_tmp(1:ao_num,j) = mo_r_coef_new(1:ao_num,list_degen(i,j))
mo_l_coef_tmp(1:ao_num,j) = mo_l_coef(1:ao_num,j+ifirst-1) mo_l_coef_tmp(1:ao_num,j) = mo_l_coef(1:ao_num,list_degen(i,j))
enddo enddo
! Orthogonalization of right functions ! Orthogonalization of right functions
print*,'Orthogonalization of RIGHT functions' print*,'Orthogonalization of RIGHT functions'
@ -138,8 +139,10 @@ subroutine routine_save_rotated_mos(thr_deg,good_angles)
! write(*,'(100(F16.10,X))')stmp(:,j) ! write(*,'(100(F16.10,X))')stmp(:,j)
!enddo !enddo
do j = 1, n_degen do j = 1, n_degen
mo_l_coef_good(1:ao_num,j+ifirst-1) = mo_l_coef_new(1:ao_num,j) ! mo_l_coef_good(1:ao_num,j+ifirst-1) = mo_l_coef_new(1:ao_num,j)
mo_r_coef_good(1:ao_num,j+ifirst-1) = mo_r_coef_tmp(1:ao_num,j) ! mo_r_coef_good(1:ao_num,j+ifirst-1) = mo_r_coef_tmp(1:ao_num,j)
mo_l_coef_good(1:ao_num,list_degen(i,j)) = mo_l_coef_new(1:ao_num,j)
mo_r_coef_good(1:ao_num,list_degen(i,j)) = mo_r_coef_tmp(1:ao_num,j)
enddo enddo
deallocate(stmp,smat2) deallocate(stmp,smat2)
deallocate(mo_r_coef_tmp,mo_l_coef_tmp,mo_l_coef_new) deallocate(mo_r_coef_tmp,mo_l_coef_tmp,mo_l_coef_new)

4
src/utils/block_diag_degen.irp.f
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@ -1,11 +1,11 @@
subroutine diagonalize_dm_per_fock_degen(fock_diag,mat_ref,n,thr_deg,leigvec,reigvec,eigval) subroutine diag_mat_per_fock_degen(fock_diag,mat_ref,n,thr_deg,leigvec,reigvec,eigval)
implicit none implicit none
integer, intent(in) :: n integer, intent(in) :: n
double precision, intent(in) :: fock_diag(n),mat_ref(n,n),thr_deg double precision, intent(in) :: fock_diag(n),mat_ref(n,n),thr_deg
double precision, intent(out):: leigvec(n,n),reigvec(n,n),eigval(n) double precision, intent(out):: leigvec(n,n),reigvec(n,n),eigval(n)
BEGIN_DOC BEGIN_DOC
! subroutine that diagonalizes a matrix mat_ref BY BLOCK ! 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 blocks are defined by the elements having the SAME DEGENERACIES in the entries "fock_diag"
! !