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24 changed files with 1361 additions and 360 deletions
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92
src/bi_ortho_mos/overlap.irp.f
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@ -12,32 +12,27 @@
double precision :: accu_d, accu_nd
double precision, allocatable :: tmp(:,:)
! TODO : re do the DEGEMM
! overlap_bi_ortho = 0.d0
! do i = 1, mo_num
! do k = 1, mo_num
! do m = 1, ao_num
! do n = 1, ao_num
! overlap_bi_ortho(k,i) += ao_overlap(n,m) * mo_l_coef(n,k) * mo_r_coef(m,i)
! enddo
! enddo
! enddo
! enddo
overlap_bi_ortho = 0.d0
do i = 1, mo_num
do k = 1, mo_num
do m = 1, ao_num
do n = 1, ao_num
overlap_bi_ortho(k,i) += ao_overlap(n,m) * mo_l_coef(n,k) * mo_r_coef(m,i)
enddo
enddo
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 &
! , mo_l_coef, size(mo_l_coef, 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), mo_r_coef, size(mo_r_coef, 1) &
! , 0.d0, overlap_bi_ortho, size(overlap_bi_ortho, 1) )
!
! deallocate( tmp )
allocate( tmp(mo_num,ao_num) )
! tmp <-- L.T x S_ao
call dgemm( "T", "N", mo_num, ao_num, ao_num, 1.d0 &
, mo_l_coef(1,1), size(mo_l_coef, 1), ao_overlap(1,1), size(ao_overlap, 1) &
, 0.d0, tmp(1,1), size(tmp, 1) )
! S <-- tmp x R
call dgemm( "N", "N", mo_num, mo_num, ao_num, 1.d0 &
, tmp(1,1), size(tmp, 1), mo_r_coef(1,1), size(mo_r_coef, 1) &
, 0.d0, overlap_bi_ortho(1,1), size(overlap_bi_ortho, 1) )
deallocate(tmp)
do i = 1, mo_num
overlap_diag_bi_ortho(i) = overlap_bi_ortho(i,i)
@ -84,20 +79,41 @@ END_PROVIDER
END_DOC
implicit none
integer :: i, j, p, q
integer :: i, j, p, q
double precision, allocatable :: tmp(:,:)
overlap_mo_r = 0.d0
overlap_mo_l = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do p = 1, ao_num
do q = 1, ao_num
overlap_mo_r(j,i) += mo_r_coef(q,i) * mo_r_coef(p,j) * ao_overlap(q,p)
overlap_mo_l(j,i) += mo_l_coef(q,i) * mo_l_coef(p,j) * ao_overlap(q,p)
enddo
enddo
enddo
enddo
!overlap_mo_r = 0.d0
!overlap_mo_l = 0.d0
!do i = 1, mo_num
! do j = 1, mo_num
! do p = 1, ao_num
! do q = 1, ao_num
! overlap_mo_r(j,i) += mo_r_coef(q,i) * mo_r_coef(p,j) * ao_overlap(q,p)
! overlap_mo_l(j,i) += mo_l_coef(q,i) * mo_l_coef(p,j) * ao_overlap(q,p)
! enddo
! enddo
! enddo
!enddo
allocate( tmp(mo_num,ao_num) )
tmp = 0.d0
call dgemm( "T", "N", mo_num, ao_num, ao_num, 1.d0 &
, mo_r_coef(1,1), size(mo_r_coef, 1), ao_overlap(1,1), size(ao_overlap, 1) &
, 0.d0, tmp(1,1), size(tmp, 1) )
call dgemm( "N", "N", mo_num, mo_num, ao_num, 1.d0 &
, tmp(1,1), size(tmp, 1), mo_r_coef(1,1), size(mo_r_coef, 1) &
, 0.d0, overlap_mo_r(1,1), size(overlap_mo_r, 1) )
tmp = 0.d0
call dgemm( "T", "N", mo_num, ao_num, ao_num, 1.d0 &
, mo_l_coef(1,1), size(mo_l_coef, 1), ao_overlap(1,1), size(ao_overlap, 1) &
, 0.d0, tmp(1,1), size(tmp, 1) )
call dgemm( "N", "N", mo_num, mo_num, ao_num, 1.d0 &
, tmp(1,1), size(tmp, 1), mo_l_coef(1,1), size(mo_l_coef, 1) &
, 0.d0, overlap_mo_l(1,1), size(overlap_mo_l, 1) )
deallocate(tmp)
END_PROVIDER

55
src/davidson/EZFIO.cfg
View File

@ -1,71 +1,18 @@
[threshold_davidson]
type: Threshold
doc: Thresholds of Davidson's algorithm if threshold_davidson_from_pt2 is false.
interface: ezfio,provider,ocaml
default: 1.e-10
[threshold_nonsym_davidson]
type: Threshold
doc: Thresholds of non-symetric Davidson's algorithm
interface: ezfio,provider,ocaml
default: 1.e-10
[threshold_davidson_from_pt2]
type: logical
doc: Thresholds of Davidson's algorithm is set to E(rPT2)*threshold_davidson_from_pt2
interface: ezfio,provider,ocaml
default: false
[n_states_diag]
type: States_number
doc: Controls the number of states to consider during the Davdison diagonalization. The number of states is n_states * n_states_diag
default: 4
interface: ezfio,ocaml
[davidson_sze_max]
type: Strictly_positive_int
doc: Number of micro-iterations before re-contracting
default: 15
interface: ezfio,provider,ocaml
[state_following]
type: logical
doc: If |true|, the states are re-ordered to match the input states
default: False
interface: ezfio,provider,ocaml
[disk_based_davidson]
type: logical
doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is available
default: True
interface: ezfio,provider,ocaml
[csf_based]
type: logical
doc: If |true|, use the CSF-based algorithm
default: False
interface: ezfio,provider,ocaml
[distributed_davidson]
type: logical
doc: If |true|, use the distributed algorithm
default: True
interface: ezfio,provider,ocaml
[only_expected_s2]
type: logical
doc: If |true|, use filter out all vectors with bad |S^2| values
default: True
interface: ezfio,provider,ocaml
[n_det_max_full]
type: Det_number_max
doc: Maximum number of determinants where |H| is fully diagonalized
interface: ezfio,provider,ocaml
default: 1000
[without_diagonal]
type: logical
doc: If |true|, don't use denominator
default: False
interface: ezfio,provider,ocaml

1
src/davidson/NEED
View File

@ -1 +1,2 @@
csf
davidson_keywords

15
src/davidson/davidson_parallel.irp.f
View File

@ -546,21 +546,6 @@ end
BEGIN_PROVIDER [ integer, nthreads_davidson ]
implicit none
BEGIN_DOC
! Number of threads for Davidson
END_DOC
nthreads_davidson = nproc
character*(32) :: env
call getenv('QP_NTHREADS_DAVIDSON',env)
if (trim(env) /= '') then
read(env,*) nthreads_davidson
call write_int(6,nthreads_davidson,'Target number of threads for <Psi|H|Psi>')
endif
END_PROVIDER
integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
use f77_zmq
implicit none

20
src/davidson/diagonalization_hs2_dressed.irp.f
View File

@ -14,15 +14,6 @@ BEGIN_PROVIDER [ character*(64), diag_algorithm ]
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, threshold_davidson_pt2 ]
implicit none
BEGIN_DOC
! Threshold of Davidson's algorithm, using PT2 as a guide
END_DOC
threshold_davidson_pt2 = threshold_davidson
END_PROVIDER
BEGIN_PROVIDER [ integer, dressed_column_idx, (N_states) ]
@ -66,7 +57,7 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
double precision, allocatable :: H_jj(:)
double precision, external :: diag_H_mat_elem, diag_S_mat_elem
integer :: i,k
integer :: i,k,l
ASSERT (N_st > 0)
ASSERT (sze > 0)
ASSERT (Nint > 0)
@ -87,9 +78,14 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
if (dressing_state > 0) then
do k=1,N_st
do i=1,sze
H_jj(i) += u_in(i,k) * dressing_column_h(i,k)
H_jj(i) += u_in(i,k) * dressing_column_h(i,k)
enddo
!l = dressed_column_idx(k)
!H_jj(l) += u_in(l,k) * dressing_column_h(l,k)
enddo
endif
@ -467,7 +463,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
y = h
! y = h_p
!y = h_p
lwork = -1
allocate(work(1))
call dsygv(1,'V','U',shift2,y,size(y,1), &

541
src/davidson/diagonalization_nonsym_h_dressed.irp.f Normal file
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@ -0,0 +1,541 @@
! ---
subroutine davidson_diag_nonsym_h(dets_in, u_in, dim_in, energies, sze, N_st, N_st_diag, Nint, dressing_state, converged)
BEGIN_DOC
!
! non-sym Davidson diagonalization.
!
! dets_in : bitmasks corresponding to determinants
!
! u_in : guess coefficients on the various states. Overwritten on exit
!
! dim_in : leftmost dimension of u_in
!
! sze : Number of determinants
!
! N_st : Number of eigenstates
!
! Initial guess vectors are not necessarily orthonormal
!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint
integer, intent(in) :: dressing_state
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
logical, intent(out) :: converged
double precision, intent(out) :: energies(N_st_diag)
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
integer :: i, k, l
double precision :: f
double precision, allocatable :: H_jj(:)
double precision, external :: diag_H_mat_elem
ASSERT (N_st > 0)
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE mo_two_e_integrals_in_map
allocate(H_jj(sze))
H_jj(1) = diag_H_mat_elem(dets_in(1,1,1), Nint)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(sze, H_jj, dets_in, Nint) &
!$OMP PRIVATE(i)
!$OMP DO SCHEDULE(static)
do i = 2, sze
H_jj(i) = diag_H_mat_elem(dets_in(1,1,i), Nint)
enddo
!$OMP END DO
!$OMP END PARALLEL
if(dressing_state > 0) then
do k = 1, N_st
do l = 1, N_st
f = overlap_states_inv(k,l)
!do i = 1, N_det
! H_jj(i) += f * dressing_delta(i,k) * psi_coef(i,l)
do i = 1, dim_in
H_jj(i) += f * dressing_delta(i,k) * u_in(i,l)
enddo
enddo
enddo
endif
call davidson_diag_nonsym_hjj(dets_in, u_in, H_jj, energies, dim_in, sze, N_st, N_st_diag, Nint, dressing_state, converged)
deallocate(H_jj)
end subroutine davidson_diag_nonsym_h
! ---
subroutine davidson_diag_nonsym_hjj(dets_in, u_in, H_jj, energies, dim_in, sze, N_st, N_st_diag_in, Nint, dressing_state, converged)
BEGIN_DOC
!
! non-sym Davidson diagonalization with specific diagonal elements of the H matrix
!
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
!
! dets_in : bitmasks corresponding to determinants
!
! u_in : guess coefficients on the various states. Overwritten on exit
!
! dim_in : leftmost dimension of u_in
!
! sze : Number of determinants
!
! N_st : Number of eigenstates
!
! N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
!
! Initial guess vectors are not necessarily orthonormal
!
END_DOC
include 'constants.include.F'
use bitmasks
use mmap_module
implicit none
integer, intent(in) :: dim_in, sze, N_st, N_st_diag_in, Nint
integer, intent(in) :: dressing_state
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(in) :: H_jj(sze)
double precision, intent(out) :: energies(N_st_diag_in)
logical, intent(inout) :: converged
double precision, intent(inout) :: u_in(dim_in,N_st_diag_in)
logical :: disk_based
character*(16384) :: write_buffer
integer :: i, j, k, l, m
integer :: iter, N_st_diag, itertot, shift, shift2, itermax, istate
integer :: nproc_target
integer :: order(N_st_diag_in)
integer :: maxab
double precision :: rss
double precision :: cmax
double precision :: to_print(2,N_st)
double precision :: r1, r2
double precision :: f
double precision, allocatable :: y(:,:), h(:,:), lambda(:)
double precision, allocatable :: s_tmp(:,:), u_tmp(:,:)
double precision, allocatable :: residual_norm(:)
double precision, allocatable :: U(:,:), overlap(:,:)
double precision, pointer :: W(:,:)
double precision, external :: u_dot_u
N_st_diag = N_st_diag_in
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
if(N_st_diag*3 > sze) then
print *, 'error in Davidson :'
print *, 'Increase n_det_max_full to ', N_st_diag*3
stop -1
endif
itermax = max(2, min(davidson_sze_max, sze/N_st_diag)) + 1
itertot = 0
if(state_following) then
allocate(overlap(N_st_diag*itermax, N_st_diag*itermax))
else
allocate(overlap(1,1)) ! avoid 'if' for deallocate
endif
overlap = 0.d0
PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse threshold_davidson_pt2 threshold_davidson_from_pt2
PROVIDE threshold_nonsym_davidson
call write_time(6)
write(6,'(A)') ''
write(6,'(A)') 'Davidson Diagonalization'
write(6,'(A)') '------------------------'
write(6,'(A)') ''
! Find max number of cores to fit in memory
! -----------------------------------------
nproc_target = nproc
maxab = max(N_det_alpha_unique, N_det_beta_unique) + 1
m=1
disk_based = .False.
call resident_memory(rss)
do
r1 = 8.d0 * &! bytes
( dble(sze)*(N_st_diag*itermax) &! U
+ 1.0d0*dble(sze*m)*(N_st_diag*itermax) &! W
+ 3.0d0*(N_st_diag*itermax)**2 &! h,y,s_tmp
+ 1.d0*(N_st_diag*itermax) &! lambda
+ 1.d0*(N_st_diag) &! residual_norm
! In H_u_0_nstates_zmq
+ 2.d0*(N_st_diag*N_det) &! u_t, v_t, on collector
+ 2.d0*(N_st_diag*N_det) &! u_t, v_t, on slave
+ 0.5d0*maxab &! idx0 in H_u_0_nstates_openmp_work_*
+ nproc_target * &! In OMP section
( 1.d0*(N_int*maxab) &! buffer
+ 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
) / 1024.d0**3
if(nproc_target == 0) then
call check_mem(r1, irp_here)
nproc_target = 1
exit
endif
if(r1+rss < qp_max_mem) then
exit
endif
if(itermax > 4) then
itermax = itermax - 1
else if(m==1 .and. disk_based_davidson) then
m = 0
disk_based = .True.
itermax = 6
else
nproc_target = nproc_target - 1
endif
enddo
nthreads_davidson = nproc_target
TOUCH nthreads_davidson
call write_int(6, N_st, 'Number of states')
call write_int(6, N_st_diag, 'Number of states in diagonalization')
call write_int(6, sze, 'Number of determinants')
call write_int(6, nproc_target, 'Number of threads for diagonalization')
call write_double(6, r1, 'Memory(Gb)')
if(disk_based) then
print *, 'Using swap space to reduce RAM'
endif
!---------------
write(6,'(A)') ''
write_buffer = '====='
do i = 1, N_st
write_buffer = trim(write_buffer)//' ================ ==========='
enddo
write(6, '(A)') write_buffer(1:6+41*N_st)
write_buffer = 'Iter'
do i = 1, N_st
write_buffer = trim(write_buffer)//' Energy Residual '
enddo
write(6,'(A)') write_buffer(1:6+41*N_st)
write_buffer = '====='
do i = 1, N_st
write_buffer = trim(write_buffer)//' ================ ==========='
enddo
write(6,'(A)') write_buffer(1:6+41*N_st)
if(disk_based) then
! Create memory-mapped files for W and S
type(c_ptr) :: ptr_w, ptr_s
integer :: fd_s, fd_w
call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),&
8, fd_w, .False., ptr_w)
call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
else
allocate(W(sze,N_st_diag*itermax))
endif
allocate( &
! Large
U(sze,N_st_diag*itermax), &
! Small
h(N_st_diag*itermax,N_st_diag*itermax), &
y(N_st_diag*itermax,N_st_diag*itermax), &
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
residual_norm(N_st_diag), &
lambda(N_st_diag*itermax), &
u_tmp(N_st,N_st_diag))
h = 0.d0
U = 0.d0
y = 0.d0
s_tmp = 0.d0
ASSERT (N_st > 0)
ASSERT (N_st_diag >= N_st)
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
! Davidson iterations
! ===================
converged = .False.
do k = N_st+1, N_st_diag
do i = 1, sze
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
enddo
u_in(k,k) = u_in(k,k) + 10.d0
enddo
do k = 1, N_st_diag
call normalize(u_in(1,k), sze)
enddo
do k = 1, N_st_diag
do i = 1, sze
U(i,k) = u_in(i,k)
enddo
enddo
do while (.not.converged)
itertot = itertot + 1
if(itertot == 8) then
exit
endif
do iter = 1, itermax-1
shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter
! if( (iter > 1) .or. (itertot == 1) ) then
! Gram-Schmidt to orthogonalize all new guess with the previous vectors
call ortho_qr(U, size(U, 1), sze, shift2)
call ortho_qr(U, size(U, 1), sze, shift2)
! Compute |W_k> = \sum_i |i><i|H|u_k>
! -----------------------------------
if( (sze > 100000) .and. distributed_davidson ) then
call H_u_0_nstates_zmq (W(1,shift+1), U(1,shift+1), N_st_diag, sze)
else
call H_u_0_nstates_openmp(W(1,shift+1), U(1,shift+1), N_st_diag, sze)
endif
! else
! ! Already computed in update below
! continue
! endif
if(dressing_state > 0) then
call dgemm( 'T', 'N', N_st, N_st_diag, sze, 1.d0 &
, psi_coef, size(psi_coef, 1), U(1, shift+1), size(U, 1) &
, 0.d0, u_tmp, size(u_tmp, 1))
do istate = 1, N_st_diag
do k = 1, N_st
do l = 1, N_st
f = overlap_states_inv(k,l)
do i = 1, sze
W(i,shift+istate) += f * dressing_delta(i,k) * u_tmp(l,istate)
enddo
enddo
enddo
enddo
endif
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! -------------------------------------------
call dgemm( 'T', 'N', shift2, shift2, sze, 1.d0 &
, U, size(U, 1), W, size(W, 1) &
, 0.d0, h, size(h, 1))
! Diagonalize h
! ---------------
call diag_nonsym_right(shift2, h(1,1), size(h, 1), y(1,1), size(y, 1), lambda(1), size(lambda, 1))
if (state_following) then
overlap = -1.d0
do k = 1, shift2
do i = 1, shift2
overlap(k,i) = dabs(y(k,i))
enddo
enddo
do k = 1, N_st
cmax = -1.d0
do i = 1, N_st
if(overlap(i,k) > cmax) then
cmax = overlap(i,k)
order(k) = i
endif
enddo
do i = 1, N_st_diag
overlap(order(k),i) = -1.d0
enddo
enddo
overlap = y
do k = 1, N_st
l = order(k)
if (k /= l) then
y(1:shift2,k) = overlap(1:shift2,l)
endif
enddo
do k = 1, N_st
overlap(k,1) = lambda(k)
enddo
endif
! Express eigenvectors of h in the determinant basis
! --------------------------------------------------
call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
, U, size(U, 1), y, size(y, 1) &
, 0.d0, U(1,shift2+1), size(U, 1))
do k = 1, N_st_diag
call normalize(U(1,shift2+k), sze)
enddo
call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
, W, size(W, 1), y, size(y, 1) &
, 0.d0, W(1,shift2+1), size(W,1))
! Compute residual vector and davidson step
! -----------------------------------------
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
do k = 1, N_st_diag
do i = 1, sze
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k)) / max(H_jj(i)-lambda(k), 1.d-2)
enddo
if(k <= N_st) then
residual_norm(k) = u_dot_u(U(1,shift2+k), sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
to_print(2,k) = residual_norm(k)
endif
enddo
!$OMP END PARALLEL DO
if((itertot>1).and.(iter == 1)) then
!don't print
continue
else
write(*, '(1X, I3, 1X, 100(1X, F16.10, 1X, E11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence
if(iter > 1) then
if(threshold_davidson_from_pt2) then
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson_pt2
else
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_nonsym_davidson
endif
endif
do k = 1, N_st
if(residual_norm(k) > 1.d8) then
print *, 'Davidson failed'
stop -1
endif
enddo
if(converged) then
exit
endif
logical, external :: qp_stop
if(qp_stop()) then
converged = .True.
exit
endif
enddo
! Re-contract U and update W
! --------------------------------
call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
, W, size(W, 1), y, size(y, 1) &
, 0.d0, u_in, size(u_in, 1))
do k = 1, N_st_diag
do i = 1, sze
W(i,k) = u_in(i,k)
enddo
enddo
call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
, U, size(U, 1), y, size(y, 1), 0.d0 &
, u_in, size(u_in, 1))
do k = 1, N_st_diag
do i = 1, sze
U(i,k) = u_in(i,k)
enddo
enddo
enddo
call nullify_small_elements(sze, N_st_diag, U, size(U, 1), threshold_davidson_pt2)
do k = 1, N_st_diag
do i = 1, sze
u_in(i,k) = U(i,k)
enddo
enddo
do k = 1, N_st_diag
energies(k) = lambda(k)
enddo
write_buffer = '======'
do i = 1, N_st
write_buffer = trim(write_buffer)//' ================ ==========='
enddo
write(6,'(A)') trim(write_buffer)
write(6,'(A)') ''
call write_time(6)
if(disk_based) then
! Remove temp files
integer, external :: getUnitAndOpen
call munmap( (/int(sze,8),int(N_st_diag*itermax,8)/), 8, fd_w, ptr_w )
fd_w = getUnitAndOpen(trim(ezfio_work_dir)//'davidson_w','r')
close(fd_w,status='delete')
else
deallocate(W)
endif
deallocate ( &
residual_norm, &
U, overlap, &
h, y, s_tmp, &
lambda, &
u_tmp &
)
FREE nthreads_davidson
end subroutine davidson_diag_nonsym_hjj
! ---

40
src/davidson/overlap_states.irp.f Normal file
View File

@ -0,0 +1,40 @@
! ---
BEGIN_PROVIDER [ double precision, overlap_states, (N_states,N_states) ]
&BEGIN_PROVIDER [ double precision, overlap_states_inv, (N_states,N_states) ]
BEGIN_DOC
!
! S_kl = ck.T x cl
! = psi_coef(:,k).T x psi_coef(:,l)
!
END_DOC
implicit none
integer :: i
double precision :: o_tmp
if(N_states == 1) then
o_tmp = 0.d0
do i = 1, N_det
o_tmp = o_tmp + psi_coef(i,1) * psi_coef(i,1)
enddo
overlap_states (1,1) = o_tmp
overlap_states_inv(1,1) = 1.d0 / o_tmp
else
call dgemm( 'T', 'N', N_states, N_states, N_det, 1.d0 &
, psi_coef, size(psi_coef, 1), psi_coef, size(psi_coef, 1) &
, 0.d0, overlap_states, size(overlap_states, 1) )
call get_inverse(overlap_states, N_states, N_states, overlap_states_inv, N_states)
endif
END_PROVIDER
! ---

188
src/davidson_dressed/nonsym_diagonalize_ci.irp.f Normal file
View File

@ -0,0 +1,188 @@
! ---
BEGIN_PROVIDER [ double precision, CI_energy_nonsym_dressed, (N_states_diag) ]
BEGIN_DOC
! N_states lowest eigenvalues of the CI matrix
END_DOC
implicit none
integer :: j
character*(8) :: st
call write_time(6)
do j = 1, min(N_det, N_states_diag)
CI_energy_nonsym_dressed(j) = CI_electronic_energy_nonsym_dressed(j) + nuclear_repulsion
enddo
do j = 1, min(N_det, N_states)
write(st, '(I4)') j
call write_double(6, CI_energy_nonsym_dressed(j), 'Energy of state '//trim(st))
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, CI_electronic_energy_nonsym_dressed, (N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_nonsym_dressed, (N_det,N_states_diag) ]
BEGIN_DOC
! Eigenvectors/values of the CI matrix
END_DOC
implicit none
logical :: converged
integer :: i, j, k
integer :: i_other_state
integer :: i_state
logical, allocatable :: good_state_array(:)
integer, allocatable :: index_good_state_array(:)
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
PROVIDE threshold_nonsym_davidson nthreads_davidson
! Guess values for the "N_states" states of the CI_eigenvectors_nonsym_dressed
do j = 1, min(N_states, N_det)
do i = 1, N_det
CI_eigenvectors_nonsym_dressed(i,j) = psi_coef(i,j)
enddo
enddo
do j = min(N_states, N_det)+1, N_states_diag
do i = 1, N_det
CI_eigenvectors_nonsym_dressed(i,j) = 0.d0
enddo
enddo
! ---
if(diag_algorithm == "Davidson") then
ASSERT(n_states_diag .lt. n_states)
do j = 1, min(N_states, N_det)
do i = 1, N_det
CI_eigenvectors_nonsym_dressed(i,j) = psi_coef(i,j)
enddo
enddo
converged = .False.
call davidson_diag_nonsym_h( psi_det, CI_eigenvectors_nonsym_dressed &
, size(CI_eigenvectors_nonsym_dressed, 1) &
, CI_electronic_energy_nonsym_dressed &
, N_det, min(N_det, N_states), min(N_det, N_states_diag), N_int, 1, converged )
else if(diag_algorithm == "Lapack") then
allocate(eigenvectors(size(H_matrix_nonsym_dressed, 1),N_det))
allocate(eigenvalues(N_det))
call diag_nonsym_right( N_det, H_matrix_nonsym_dressed, size(H_matrix_nonsym_dressed, 1) &
, eigenvectors, size(eigenvectors, 1), eigenvalues, size(eigenvalues, 1) )
CI_electronic_energy_nonsym_dressed(:) = 0.d0
! Select the "N_states_diag" states of lowest energy
do j = 1, min(N_det, N_states_diag)
do i = 1, N_det
CI_eigenvectors_nonsym_dressed(i,j) = eigenvectors(i,j)
enddo
CI_electronic_energy_nonsym_dressed(j) = eigenvalues(j)
enddo
deallocate(eigenvectors, eigenvalues)
! --- ---
endif
! ---
END_PROVIDER
! ---
subroutine diagonalize_CI_nonsym_dressed()
BEGIN_DOC
! Replace the coefficients of the CI states by the coefficients of the
! eigenstates of the CI matrix
END_DOC
implicit none
integer :: i, j
PROVIDE dressing_delta
do j = 1, N_states
do i = 1, N_det
psi_coef(i,j) = CI_eigenvectors_nonsym_dressed(i,j)
enddo
enddo
SOFT_TOUCH psi_coef
end subroutine diagonalize_CI_nonsym_dressed
! ---
BEGIN_PROVIDER [ double precision, H_matrix_nonsym_dressed, (N_det,N_det) ]
BEGIN_DOC
! Dressed H with Delta_ij
END_DOC
implicit none
integer :: i, j, l, k
double precision :: f
H_matrix_nonsym_dressed(1:N_det,1:N_det) = h_matrix_all_dets(1:N_det,1:N_det)
if(N_states == 1) then
! !symmetric formula
! l = dressed_column_idx(1)
! f = 1.0d0/psi_coef(l,1)
! do i=1,N_det
! h_matrix_nonsym_dressed(i,l) += dressing_column_h(i,1) *f
! h_matrix_nonsym_dressed(l,i) += dressing_column_h(i,1) *f
! enddo
! l = dressed_column_idx(1)
! f = 1.0d0 / psi_coef(l,1)
! do j = 1, N_det
! H_matrix_nonsym_dressed(j,l) += f * dressing_delta(j,1)
! enddo
k = 1
l = 1
f = overlap_states_inv(k,l)
do j = 1, N_det
do i = 1, N_det
H_matrix_nonsym_dressed(i,j) = H_matrix_nonsym_dressed(i,j) + f * dressing_delta(i,k) * psi_coef(j,l)
enddo
enddo
else
do k = 1, N_states
do l = 1, N_states
f = overlap_states_inv(k,l)
do j = 1, N_det
do i = 1, N_det
H_matrix_nonsym_dressed(i,j) = H_matrix_nonsym_dressed(i,j) + f * dressing_delta(i,k) * psi_coef(j,l)
enddo
enddo
enddo
enddo
endif
END_PROVIDER
! ---

54
src/davidson_keywords/EZFIO.cfg Normal file
View File

@ -0,0 +1,54 @@
[threshold_davidson]
type: Threshold
doc: Thresholds of Davidson's algorithm if threshold_davidson_from_pt2 is false.
interface: ezfio,provider,ocaml
default: 1.e-10
[threshold_nonsym_davidson]
type: Threshold
doc: Thresholds of non-symetric Davidson's algorithm
interface: ezfio,provider,ocaml
default: 1.e-10
[davidson_sze_max]
type: Strictly_positive_int
doc: Number of micro-iterations before re-contracting
default: 15
interface: ezfio,provider,ocaml
[state_following]
type: logical
doc: If |true|, the states are re-ordered to match the input states
default: False
interface: ezfio,provider,ocaml
[disk_based_davidson]
type: logical
doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is availabl
default: True
interface: ezfio,provider,ocaml
[n_states_diag]
type: States_number
doc: Controls the number of states to consider during the Davdison diagonalization. The number of states is n_states * n_states_diag
default: 4
interface: ezfio,ocaml
[n_det_max_full]
type: Det_number_max
doc: Maximum number of determinants where |H| is fully diagonalized
interface: ezfio,provider,ocaml
default: 1000
[threshold_davidson_from_pt2]
type: logical
doc: Thresholds of Davidson's algorithm is set to E(rPT2)*threshold_davidson_from_pt2
interface: ezfio,provider,ocaml
default: false
[distributed_davidson]
type: logical
doc: If |true|, use the distributed algorithm
default: True
interface: ezfio,provider,ocaml

1
src/davidson_keywords/NEED Normal file
View File

@ -0,0 +1 @@
ezfio_files

5
src/davidson_keywords/README.rst Normal file
View File

@ -0,0 +1,5 @@
=================
davidson_keywords
=================
Keywords used for Davidson algorithms.

10
src/davidson/input.irp.f → src/davidson_keywords/input.irp.f
View File

@ -1,3 +1,6 @@
! ---
BEGIN_PROVIDER [ integer, n_states_diag ]
implicit none
BEGIN_DOC
@ -8,11 +11,11 @@ BEGIN_PROVIDER [ integer, n_states_diag ]
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_davidson_n_states_diag(has)
call ezfio_has_davidson_keywords_n_states_diag(has)
if (has) then
call ezfio_get_davidson_n_states_diag(n_states_diag)
call ezfio_get_davidson_keywords_n_states_diag(n_states_diag)
else
print *, 'davidson/n_states_diag not found in EZFIO file'
print *, 'davidson_keywords/n_states_diag not found in EZFIO file'
stop 1
endif
n_states_diag = max(2,N_states * N_states_diag)
@ -32,3 +35,4 @@ BEGIN_PROVIDER [ integer, n_states_diag ]
END_PROVIDER
! ---

33
src/davidson_keywords/usef.irp.f Normal file
View File

@ -0,0 +1,33 @@
use bitmasks
use f77_zmq
! ---
BEGIN_PROVIDER [ integer, nthreads_davidson ]
implicit none
BEGIN_DOC
! Number of threads for Davidson
END_DOC
nthreads_davidson = nproc
character*(32) :: env
call getenv('QP_NTHREADS_DAVIDSON',env)
if (trim(env) /= '') then
read(env,*) nthreads_davidson
call write_int(6,nthreads_davidson,'Target number of threads for <Psi|H|Psi>')
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, threshold_davidson_pt2 ]
implicit none
BEGIN_DOC
! Threshold of Davidson's algorithm, using PT2 as a guide
END_DOC
threshold_davidson_pt2 = threshold_davidson
END_PROVIDER
! ---

2
src/davidson_undressed/null_dressing_vector.irp.f
View File

@ -1,10 +1,12 @@
BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
&BEGIN_PROVIDER [ double precision, dressing_delta , (N_det,N_states) ]
implicit none
BEGIN_DOC
! Null dressing vectors
END_DOC
dressing_column_h(:,:) = 0.d0
dressing_column_s(:,:) = 0.d0
dressing_delta (:,:) = 0.d0
END_PROVIDER

5
src/determinants/spindeterminants.ezfio_config
View File

@ -9,8 +9,11 @@ spindeterminants
psi_det_beta integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta)
psi_coef_matrix_rows integer (spindeterminants_n_det)
psi_coef_matrix_columns integer (spindeterminants_n_det)
psi_coef_matrix_values double precision (spindeterminants_n_det,spindeterminants_n_states)
psi_coef_matrix_values double precision (spindeterminants_n_det,spindeterminants_n_states)
psi_left_coef_matrix_values double precision (spindeterminants_n_det,spindeterminants_n_states)
n_svd_coefs integer
n_svd_alpha integer
n_svd_beta integer
psi_svd_alpha double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs,spindeterminants_n_states)
psi_svd_beta double precision (spindeterminants_n_det_beta,spindeterminants_n_svd_coefs,spindeterminants_n_states)
psi_svd_coefs double precision (spindeterminants_n_svd_coefs,spindeterminants_n_states)

28
src/non_h_ints_mu/new_grad_tc.irp.f
View File

@ -305,16 +305,8 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
if(read_tc_integ) then
open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao', action="read")
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
read(11) tc_grad_and_lapl_ao(l,k,j,i)
enddo
enddo
enddo
enddo
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao', action="read")
read(11) tc_grad_and_lapl_ao
close(11)
else
@ -374,18 +366,12 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
endif
if(write_tc_integ) then
open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao', action="write")
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
write(11) tc_grad_and_lapl_ao(l,k,j,i)
enddo
enddo
enddo
enddo
if(write_tc_integ.and.mpi_master) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao', action="write")
call ezfio_set_work_empty(.False.)
write(11) tc_grad_and_lapl_ao
close(11)
call ezfio_set_tc_keywords_io_tc_integ('Read')
endif
call wall_time(time1)

6
src/tc_bi_ortho/save_lr_bi_ortho_states.irp.f → src/tc_bi_ortho/print_tc_energy.irp.f
View File

@ -1,4 +1,4 @@
program tc_bi_ortho
program print_tc_energy
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
@ -10,6 +10,6 @@ program tc_bi_ortho
read_wf = .True.
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call routine_save_left_right_bi_ortho
! call test
call write_tc_energy
end

4
src/tc_bi_ortho/psi_left_qmc.irp.f
View File

@ -17,6 +17,8 @@ BEGIN_PROVIDER [ double precision, psi_bitcleft_bilinear_matrix_values, (N_det,
implicit none
integer :: k, l
!print *, ' providing psi_bitcleft_bilinear_matrix_values'
if(N_det .eq. 1) then
do l = 1, N_states
@ -38,6 +40,8 @@ BEGIN_PROVIDER [ double precision, psi_bitcleft_bilinear_matrix_values, (N_det,
endif
!print *, ' psi_bitcleft_bilinear_matrix_values OK'
END_PROVIDER
! ---

101
src/tc_bi_ortho/psi_r_l_prov.irp.f
View File

@ -136,7 +136,7 @@ BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (psi_det_size,N_states)
END_PROVIDER
subroutine save_tc_wavefunction_general(ndet,nstates,psidet,sze,dim_psicoef,psilcoef,psircoef)
subroutine save_tc_wavefunction_general(ndet, nstates, psidet, sze, dim_psicoef, psilcoef, psircoef)
implicit none
BEGIN_DOC
! Save the wave function into the |EZFIO| file
@ -192,37 +192,78 @@ subroutine save_tc_wavefunction_general(ndet,nstates,psidet,sze,dim_psicoef,psil
endif
end
subroutine save_tc_bi_ortho_wavefunction
implicit none
if(save_sorted_tc_wf)then
call save_tc_wavefunction_general(N_det,N_states,psi_det_sorted_tc,size(psi_det_sorted_tc, 3),size(psi_l_coef_sorted_bi_ortho, 1),psi_l_coef_sorted_bi_ortho,psi_r_coef_sorted_bi_ortho)
else
call save_tc_wavefunction_general(N_det,N_states,psi_det,size(psi_det, 3), size(psi_l_coef_bi_ortho, 1),psi_l_coef_bi_ortho,psi_r_coef_bi_ortho)
endif
call routine_save_right_bi_ortho
! ---
subroutine save_tc_bi_ortho_wavefunction()
implicit none
if(save_sorted_tc_wf) then
call save_tc_wavefunction_general( N_det, N_states, psi_det_sorted_tc, size(psi_det_sorted_tc, 3) &
, size(psi_l_coef_sorted_bi_ortho, 1), psi_l_coef_sorted_bi_ortho, psi_r_coef_sorted_bi_ortho)
call routine_save_right_sorted_bi_ortho()
else
call save_tc_wavefunction_general( N_det, N_states, psi_det, size(psi_det, 3) &
, size(psi_l_coef_bi_ortho, 1), psi_l_coef_bi_ortho, psi_r_coef_bi_ortho )
call routine_save_right_bi_ortho()
endif
end
subroutine routine_save_right_bi_ortho
implicit none
double precision, allocatable :: coef_tmp(:,:)
integer :: i
allocate(coef_tmp(N_det, N_states))
do i = 1, N_det
coef_tmp(i,1:N_states) = psi_r_coef_sorted_bi_ortho(i,1:N_states)
enddo
call save_wavefunction_general_unormalized(N_det,N_states,psi_det_sorted_tc,size(coef_tmp,1),coef_tmp(1,1))
end
! ---
subroutine routine_save_right_sorted_bi_ortho()
implicit none
integer :: i
double precision, allocatable :: coef_tmp(:,:)
allocate(coef_tmp(N_det, N_states))
do i = 1, N_det
coef_tmp(i,1:N_states) = psi_r_coef_sorted_bi_ortho(i,1:N_states)
enddo
call save_wavefunction_general_unormalized(N_det, N_states, psi_det_sorted_tc, size(coef_tmp, 1), coef_tmp(1,1))
deallocate(coef_tmp)
subroutine routine_save_left_right_bi_ortho
implicit none
double precision, allocatable :: coef_tmp(:,:)
integer :: i,n_states_tmp
n_states_tmp = 2
allocate(coef_tmp(N_det, n_states_tmp))
do i = 1, N_det
coef_tmp(i,1) = psi_r_coef_bi_ortho(i,1)
coef_tmp(i,2) = psi_l_coef_bi_ortho(i,1)
enddo
call save_wavefunction_general_unormalized(N_det,n_states_tmp,psi_det,size(coef_tmp,1),coef_tmp(1,1))
end
subroutine routine_save_left_right_sorted_bi_ortho()
implicit none
integer :: i, n_states_tmp
double precision, allocatable :: coef_tmp(:,:)
n_states_tmp = 2
allocate(coef_tmp(N_det, n_states_tmp))
do i = 1, N_det
coef_tmp(i,1) = psi_r_coef_bi_ortho(i,1)
coef_tmp(i,2) = psi_l_coef_bi_ortho(i,1)
enddo
call save_wavefunction_general_unormalized(N_det, n_states_tmp, psi_det, size(coef_tmp, 1), coef_tmp(1,1))
deallocate(coef_tmp)
end
! ---
subroutine routine_save_right_bi_ortho()
implicit none
integer :: i
double precision, allocatable :: coef_tmp(:,:)
allocate(coef_tmp(N_det, N_states))
do i = 1, N_det
coef_tmp(i,1:N_states) = psi_r_coef_bi_ortho(i,1:N_states)
enddo
call save_wavefunction_general_unormalized(N_det, N_states, psi_det, size(coef_tmp, 1), coef_tmp(1,1))
deallocate(coef_tmp)
end
! ---

21
src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.pouet → src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f
View File

@ -1,5 +1,18 @@
program save_bitcpsileft_for_qmcchem
implicit none
read_wf = .True.
TOUCH read_wf
call main()
end
subroutine main()
implicit none
integer :: iunit
logical :: exists
double precision :: e_ref
@ -46,7 +59,7 @@ program save_bitcpsileft_for_qmcchem
close(iunit)
end
end subroutine main
! --
@ -61,12 +74,18 @@ subroutine write_lr_spindeterminants()
PROVIDE psi_bitcleft_bilinear_matrix_values
print *, ' saving left determinants'
print *, ' assuming save_for_qmc called before to save right determinants'
print *, ' N_det = ', N_det
print *, ' N_states = ', N_states
allocate(buffer(N_det,N_states))
do l = 1, N_states
do k = 1, N_det
buffer(k,l) = psi_bitcleft_bilinear_matrix_values(k,l)
enddo
enddo
call ezfio_set_spindeterminants_psi_left_coef_matrix_values(buffer)
deallocate(buffer)

88
src/tc_bi_ortho/tc_bi_ortho.irp.f
View File

@ -1,16 +1,25 @@
program tc_bi_ortho
implicit none
BEGIN_DOC
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together with the energy. Saves the left-right wave functions at the end.
!
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together
! with the energy. Saves the left-right wave functions at the end.
!
END_DOC
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
read_wf = .True.
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call routine_diag
call save_tc_bi_ortho_wavefunction
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
print*, ' nb of states = ', N_states
print*, ' nb of det = ', N_det
call routine_diag()
call write_tc_energy()
call save_tc_bi_ortho_wavefunction()
end
subroutine test
@ -27,26 +36,53 @@ subroutine test
end
subroutine routine_diag
implicit none
! provide eigval_right_tc_bi_orth
! provide overlap_bi_ortho
! provide htilde_matrix_elmt_bi_ortho
integer ::i,j
print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
print*,'e_tc_left_right = ',e_tc_left_right
print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00
print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth
print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
print*,'***'
print*,'e_corr_bi_orth = ',e_corr_bi_orth
print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj
print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth
print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
print*,'Left/right eigenvectors'
do i = 1,N_det
write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1)
enddo
subroutine routine_diag()
implicit none
integer :: i, j, k
double precision :: dE
! provide eigval_right_tc_bi_orth
! provide overlap_bi_ortho
! provide htilde_matrix_elmt_bi_ortho
if(N_states .eq. 1) then
print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
print*,'e_tc_left_right = ',e_tc_left_right
print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00
print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth
print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
print*,'***'
print*,'e_corr_bi_orth = ',e_corr_bi_orth
print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj
print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth
print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
print*,'Left/right eigenvectors'
do i = 1,N_det
write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1)
enddo
else
print*,'eigval_right_tc_bi_orth : '
do i = 1, N_states
print*, i, eigval_right_tc_bi_orth(i)
enddo
print*,''
print*,'******************************************************'
print*,'TC Excitation energies (au) (eV)'
do i = 2, N_states
dE = eigval_right_tc_bi_orth(i) - eigval_right_tc_bi_orth(1)
print*, i, dE, dE/0.0367502d0
enddo
print*,''
endif
end

372
src/tc_bi_ortho/tc_h_eigvectors.irp.f
View File

@ -43,7 +43,7 @@ end
END_DOC
implicit none
integer :: i, idx_dress, j, istate
integer :: i, idx_dress, j, istate, k
logical :: converged, dagger
integer :: n_real_tc_bi_orth_eigval_right,igood_r,igood_l
double precision, allocatable :: reigvec_tc_bi_orth_tmp(:,:),leigvec_tc_bi_orth_tmp(:,:),eigval_right_tmp(:)
@ -52,116 +52,123 @@ end
integer :: i_good_state,i_other_state, i_state
integer, allocatable :: index_good_state_array(:)
logical, allocatable :: good_state_array(:)
double precision, allocatable :: coef_hf_r(:),coef_hf_l(:)
double precision, allocatable :: coef_hf_r(:),coef_hf_l(:)
double precision, allocatable :: Stmp(:,:)
integer, allocatable :: iorder(:)
PROVIDE N_det N_int
if(n_det.le.N_det_max_full)then
if(n_det .le. N_det_max_full) then
allocate(reigvec_tc_bi_orth_tmp(N_det,N_det),leigvec_tc_bi_orth_tmp(N_det,N_det),eigval_right_tmp(N_det),expect_e(N_det))
allocate (H_prime(N_det,N_det),s2_values_tmp(N_det))
H_prime(1:N_det,1:N_det) = htilde_matrix_elmt_bi_ortho(1:N_det,1:N_det)
if(s2_eig)then
H_prime(1:N_det,1:N_det) += alpha * S2_matrix_all_dets(1:N_det,1:N_det)
do j=1,N_det
H_prime(j,j) = H_prime(j,j) - alpha*expected_s2
enddo
if(s2_eig) then
H_prime(1:N_det,1:N_det) += alpha * S2_matrix_all_dets(1:N_det,1:N_det)
do j=1,N_det
H_prime(j,j) = H_prime(j,j) - alpha*expected_s2
enddo
endif
call non_hrmt_real_diag(N_det,H_prime,&
leigvec_tc_bi_orth_tmp,reigvec_tc_bi_orth_tmp,&
n_real_tc_bi_orth_eigval_right,eigval_right_tmp)
call non_hrmt_real_diag(N_det, H_prime, leigvec_tc_bi_orth_tmp, reigvec_tc_bi_orth_tmp, n_real_tc_bi_orth_eigval_right, eigval_right_tmp)
! do i = 1, N_det
! call get_H_tc_s2_l0_r0(leigvec_tc_bi_orth_tmp(1,i),reigvec_tc_bi_orth_tmp(1,i),1,N_det,expect_e(i), s2_values_tmp(i))
! enddo
call get_H_tc_s2_l0_r0(leigvec_tc_bi_orth_tmp,reigvec_tc_bi_orth_tmp,N_det,N_det,expect_e, s2_values_tmp)
allocate(index_good_state_array(N_det),good_state_array(N_det))
i_state = 0
good_state_array = .False.
if(s2_eig)then
if (only_expected_s2) then
do j=1,N_det
if(s2_eig) then
if(only_expected_s2) then
do j = 1, N_det
! Select at least n_states states with S^2 values closed to "expected_s2"
! print*,'s2_values_tmp(j) = ',s2_values_tmp(j),eigval_right_tmp(j),expect_e(j)
if(dabs(s2_values_tmp(j)-expected_s2).le.0.5d0)then
i_state +=1
index_good_state_array(i_state) = j
good_state_array(j) = .True.
endif
if(i_state.eq.N_states) then
exit
endif
enddo
else
do j=1,N_det
index_good_state_array(j) = j
good_state_array(j) = .True.
enddo
endif
if(i_state .ne.0)then
! Fill the first "i_state" states that have a correct S^2 value
do j = 1, i_state
do i=1,N_det
reigvec_tc_bi_orth(i,j) = reigvec_tc_bi_orth_tmp(i,index_good_state_array(j))
leigvec_tc_bi_orth(i,j) = leigvec_tc_bi_orth_tmp(i,index_good_state_array(j))
enddo
eigval_right_tc_bi_orth(j) = expect_e(index_good_state_array(j))
eigval_left_tc_bi_orth(j) = expect_e(index_good_state_array(j))
s2_eigvec_tc_bi_orth(j) = s2_values_tmp(index_good_state_array(j))
enddo
i_other_state = 0
do j = 1, N_det
if(good_state_array(j))cycle
i_other_state +=1
if(i_state+i_other_state.gt.n_states)then
exit
endif
do i=1,N_det
reigvec_tc_bi_orth(i,i_state+i_other_state) = reigvec_tc_bi_orth_tmp(i,j)
leigvec_tc_bi_orth(i,i_state+i_other_state) = leigvec_tc_bi_orth_tmp(i,j)
enddo
eigval_right_tc_bi_orth(i_state+i_other_state) = eigval_right_tmp(j)
eigval_left_tc_bi_orth (i_state+i_other_state) = eigval_right_tmp(j)
s2_eigvec_tc_bi_orth(i_state+i_other_state) = s2_values_tmp(i_state+i_other_state)
enddo
else ! istate == 0
print*,''
print*,'!!!!!!!! WARNING !!!!!!!!!'
print*,' Within the ',N_det,'determinants selected'
print*,' and the ',N_states_diag,'states requested'
print*,' We did not find only states with S^2 values close to ',expected_s2
print*,' We will then set the first N_states eigenvectors of the H matrix'
print*,' as the CI_eigenvectors'
print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
print*,''
do j=1,min(N_states_diag,N_det)
do i=1,N_det
leigvec_tc_bi_orth(i,j) = leigvec_tc_bi_orth_tmp(i,j)
reigvec_tc_bi_orth(i,j) = reigvec_tc_bi_orth_tmp(i,j)
enddo
eigval_right_tc_bi_orth(j) = eigval_right_tmp(j)
eigval_left_tc_bi_orth (j) = eigval_right_tmp(j)
s2_eigvec_tc_bi_orth(j) = s2_values_tmp(j)
enddo
endif ! istate .ne. 0
if(dabs(s2_values_tmp(j) - expected_s2).le.0.5d0)then
i_state +=1
index_good_state_array(i_state) = j
good_state_array(j) = .True.
endif
if(i_state.eq.N_states) then
exit
endif
enddo
else
do j = 1, N_det
index_good_state_array(j) = j
good_state_array(j) = .True.
enddo
endif
if(i_state .ne. 0) then
! Fill the first "i_state" states that have a correct S^2 value
do j = 1, i_state
do i = 1, N_det
reigvec_tc_bi_orth(i,j) = reigvec_tc_bi_orth_tmp(i,index_good_state_array(j))
leigvec_tc_bi_orth(i,j) = leigvec_tc_bi_orth_tmp(i,index_good_state_array(j))
enddo
eigval_right_tc_bi_orth(j) = expect_e(index_good_state_array(j))
eigval_left_tc_bi_orth(j) = expect_e(index_good_state_array(j))
s2_eigvec_tc_bi_orth(j) = s2_values_tmp(index_good_state_array(j))
enddo
i_other_state = 0
do j = 1, N_det
if(good_state_array(j))cycle
i_other_state +=1
if(i_state+i_other_state.gt.n_states)then
exit
endif
do i = 1, N_det
reigvec_tc_bi_orth(i,i_state+i_other_state) = reigvec_tc_bi_orth_tmp(i,j)
leigvec_tc_bi_orth(i,i_state+i_other_state) = leigvec_tc_bi_orth_tmp(i,j)
enddo
eigval_right_tc_bi_orth(i_state+i_other_state) = eigval_right_tmp(j)
eigval_left_tc_bi_orth (i_state+i_other_state) = eigval_right_tmp(j)
s2_eigvec_tc_bi_orth(i_state+i_other_state) = s2_values_tmp(i_state+i_other_state)
enddo
else ! istate == 0
print*,''
print*,'!!!!!!!! WARNING !!!!!!!!!'
print*,' Within the ',N_det,'determinants selected'
print*,' and the ',N_states_diag,'states requested'
print*,' We did not find only states with S^2 values close to ',expected_s2
print*,' We will then set the first N_states eigenvectors of the H matrix'
print*,' as the CI_eigenvectors'
print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
print*,''
do j = 1, min(N_states_diag, N_det)
do i = 1, N_det
leigvec_tc_bi_orth(i,j) = leigvec_tc_bi_orth_tmp(i,j)
reigvec_tc_bi_orth(i,j) = reigvec_tc_bi_orth_tmp(i,j)
enddo
eigval_right_tc_bi_orth(j) = eigval_right_tmp(j)
eigval_left_tc_bi_orth (j) = eigval_right_tmp(j)
s2_eigvec_tc_bi_orth(j) = s2_values_tmp(j)
enddo
endif ! istate .ne. 0
else ! s2_eig
allocate(coef_hf_r(N_det),coef_hf_l(N_det),iorder(N_det))
do i = 1,N_det
allocate(coef_hf_r(N_det),coef_hf_l(N_det),iorder(N_det))
do i = 1,N_det
iorder(i) = i
coef_hf_r(i) = -dabs(reigvec_tc_bi_orth_tmp(index_HF_psi_det,i))
enddo
call dsort(coef_hf_r,iorder,N_det)
igood_r = iorder(1)
print*,'igood_r, coef_hf_r = ',igood_r,coef_hf_r(1)
do i = 1,N_det
enddo
call dsort(coef_hf_r,iorder,N_det)
igood_r = iorder(1)
print*,'igood_r, coef_hf_r = ',igood_r,coef_hf_r(1)
do i = 1,N_det
iorder(i) = i
coef_hf_l(i) = -dabs(leigvec_tc_bi_orth_tmp(index_HF_psi_det,i))
enddo
call dsort(coef_hf_l,iorder,N_det)
igood_l = iorder(1)
print*,'igood_l, coef_hf_l = ',igood_l,coef_hf_l(1)
enddo
call dsort(coef_hf_l,iorder,N_det)
igood_l = iorder(1)
print*,'igood_l, coef_hf_l = ',igood_l,coef_hf_l(1)
if(igood_r.ne.igood_l.and.igood_r.ne.1)then
if(igood_r.ne.igood_l .and. igood_r.ne.1) then
print *,''
print *,'Warning, the left and right eigenvectors are "not the same" '
print *,'Warning, the ground state is not dominated by HF...'
@ -169,22 +176,22 @@ end
print *,'coef of HF in RIGHT eigenvector = ',reigvec_tc_bi_orth_tmp(index_HF_psi_det,igood_r)
print *,'State with largest LEFT coefficient of HF ',igood_l
print *,'coef of HF in LEFT eigenvector = ',leigvec_tc_bi_orth_tmp(index_HF_psi_det,igood_l)
endif
if(state_following_tc)then
endif
if(state_following_tc) then
print *,'Following the states with the largest coef on HF'
print *,'igood_r,igood_l',igood_r,igood_l
i= igood_r
i = igood_r
eigval_right_tc_bi_orth(1) = eigval_right_tmp(i)
do j = 1, N_det
reigvec_tc_bi_orth(j,1) = reigvec_tc_bi_orth_tmp(j,i)
! print*,reigvec_tc_bi_orth(j,1)
enddo
i= igood_l
i = igood_l
eigval_left_tc_bi_orth(1) = eigval_right_tmp(i)
do j = 1, N_det
leigvec_tc_bi_orth(j,1) = leigvec_tc_bi_orth_tmp(j,i)
enddo
else
else
do i = 1, N_states
eigval_right_tc_bi_orth(i) = eigval_right_tmp(i)
eigval_left_tc_bi_orth(i) = eigval_right_tmp(i)
@ -193,9 +200,12 @@ end
leigvec_tc_bi_orth(j,i) = leigvec_tc_bi_orth_tmp(j,i)
enddo
enddo
endif
endif
endif
else
else ! n_det > N_det_max_full
double precision, allocatable :: H_jj(:),vec_tmp(:,:)
external htc_bi_ortho_calc_tdav
external htcdag_bi_ortho_calc_tdav
@ -203,36 +213,39 @@ end
external H_tc_dagger_u_0_opt
external H_tc_s2_dagger_u_0_opt
external H_tc_s2_u_0_opt
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag))
do i = 1, N_det
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
enddo
!!!! Preparing the left-eigenvector
print*,'---------------------------------'
print*,'---------------------------------'
print*,'Computing the left-eigenvector '
print*,'---------------------------------'
print*,'---------------------------------'
!!!! Preparing the left-eigenvector
vec_tmp = 0.d0
do istate = 1, N_states
vec_tmp(1:N_det,istate) = psi_l_coef_bi_ortho(1:N_det,istate)
vec_tmp(1:N_det,istate) = psi_l_coef_bi_ortho(1:N_det,istate)
enddo
do istate = N_states+1, n_states_diag
vec_tmp(istate,istate) = 1.d0
vec_tmp(istate,istate) = 1.d0
enddo
! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, htcdag_bi_ortho_calc_tdav)
! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_dagger_u_0_opt)
!call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, htcdag_bi_ortho_calc_tdav)
!call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_dagger_u_0_opt)
integer :: n_it_max,i_it
n_it_max = 1
converged = .False.
i_it = 0
do while (.not.converged)
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
i_it += 1
if(i_it .gt. 5)exit
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
i_it += 1
if(i_it .gt. 5) exit
enddo
do istate = 1, N_states
leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
enddo
print*,'---------------------------------'
@ -240,78 +253,125 @@ end
print*,'Computing the right-eigenvector '
print*,'---------------------------------'
print*,'---------------------------------'
!!!! Preparing the right-eigenvector
!!!! Preparing the right-eigenvector
vec_tmp = 0.d0
do istate = 1, N_states
vec_tmp(1:N_det,istate) = psi_r_coef_bi_ortho(1:N_det,istate)
vec_tmp(1:N_det,istate) = psi_r_coef_bi_ortho(1:N_det,istate)
enddo
do istate = N_states+1, n_states_diag
vec_tmp(istate,istate) = 1.d0
vec_tmp(istate,istate) = 1.d0
enddo
! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav)
! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_u_0_opt)
!call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav)
!call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_u_0_opt)
converged = .False.
i_it = 0
do while (.not.converged)
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
i_it += 1
if(i_it .gt. 5)exit
do while (.not. converged)
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_opt)
i_it += 1
if(i_it .gt. 5) exit
enddo
do istate = 1, N_states
reigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
reigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
enddo
deallocate(H_jj)
endif
call bi_normalize(leigvec_tc_bi_orth,reigvec_tc_bi_orth,size(reigvec_tc_bi_orth,1),N_det,N_states)
print*,'leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1) = ',leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1)
norm_ground_left_right_bi_orth = 0.d0
do j = 1, N_det
norm_ground_left_right_bi_orth += leigvec_tc_bi_orth(j,1) * reigvec_tc_bi_orth(j,1)
enddo
print*,'norm l/r = ',norm_ground_left_right_bi_orth
print*,'<S2> = ',s2_eigvec_tc_bi_orth(1)
endif
call bi_normalize(leigvec_tc_bi_orth, reigvec_tc_bi_orth, size(reigvec_tc_bi_orth, 1), N_det, N_states)
! check bi-orthogonality
allocate(Stmp(N_states,N_states))
call dgemm( 'T', 'N', N_states, N_states, N_det, 1.d0 &
, leigvec_tc_bi_orth(1,1), size(leigvec_tc_bi_orth, 1), reigvec_tc_bi_orth(1,1), size(reigvec_tc_bi_orth, 1) &
, 0.d0, Stmp(1,1), size(Stmp, 1) )
print *, ' overlap matrix between states:'
do i = 1, N_states
write(*,'(1000(F16.10,X))') Stmp(i,:)
enddo
deallocate(Stmp)
print*,'leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1) = ', leigvec_tc_bi_orth(1,1), reigvec_tc_bi_orth(1,1)
do i = 1, N_states
norm_ground_left_right_bi_orth = 0.d0
do j = 1, N_det
norm_ground_left_right_bi_orth += leigvec_tc_bi_orth(j,i) * reigvec_tc_bi_orth(j,i)
enddo
print*,' state ', i
print*,' norm l/r = ', norm_ground_left_right_bi_orth
print*,' <S2> = ', s2_eigvec_tc_bi_orth(i)
enddo
double precision, allocatable :: buffer(:,:)
allocate(buffer(N_det,N_states))
do k = 1, N_states
do i = 1, N_det
psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k)
buffer(i,k) = leigvec_tc_bi_orth(i,k)
enddo
enddo
TOUCH psi_l_coef_bi_ortho
call ezfio_set_tc_bi_ortho_psi_l_coef_bi_ortho(buffer)
do k = 1, N_states
do i = 1, N_det
psi_r_coef_bi_ortho(i,k) = reigvec_tc_bi_orth(i,k)
buffer(i,k) = reigvec_tc_bi_orth(i,k)
enddo
enddo
TOUCH psi_r_coef_bi_ortho
call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(buffer)
deallocate(buffer)
END_PROVIDER
subroutine bi_normalize(u_l,u_r,n,ld,nstates)
subroutine bi_normalize(u_l, u_r, n, ld, nstates)
BEGIN_DOC
!!!! Normalization of the scalar product of the left/right eigenvectors
END_DOC
implicit none
integer, intent(in) :: n, ld, nstates
double precision, intent(inout) :: u_l(ld,nstates), u_r(ld,nstates)
integer, intent(in) :: n,ld,nstates
integer :: i
double precision :: accu, tmp
integer :: i, j
double precision :: accu, tmp
do i = 1, nstates
!!!! Normalization of right eigenvectors |Phi>
accu = 0.d0
do j = 1, n
accu += u_r(j,i) * u_r(j,i)
enddo
accu = 1.d0/dsqrt(accu)
print*,'accu_r = ',accu
do j = 1, n
u_r(j,i) *= accu
enddo
tmp = u_r(1,i) / dabs(u_r(1,i))
do j = 1, n
u_r(j,i) *= tmp
enddo
!!!! Adaptation of the norm of the left eigenvector such that <chi|Phi> = 1
accu = 0.d0
do j = 1, n
accu += u_l(j,i) * u_r(j,i)
! print*,j, u_l(j,i) , u_r(j,i)
enddo
if(accu.gt.0.d0)then
!!!! Normalization of right eigenvectors |Phi>
accu = 0.d0
do j = 1, n
accu += u_r(j,i) * u_r(j,i)
enddo
accu = 1.d0/dsqrt(accu)
else
accu = 1.d0/dsqrt(-accu)
endif
tmp = (u_l(1,i) * u_r(1,i) )/dabs(u_l(1,i) * u_r(1,i))
do j = 1, n
u_l(j,i) *= accu * tmp
u_r(j,i) *= accu
enddo
print*,'accu_r = ',accu
do j = 1, n
u_r(j,i) *= accu
enddo
tmp = u_r(1,i) / dabs(u_r(1,i))
do j = 1, n
u_r(j,i) *= tmp
enddo
!!!! Adaptation of the norm of the left eigenvector such that <chi|Phi> = 1
accu = 0.d0
do j = 1, n
accu += u_l(j,i) * u_r(j,i)
!print*,j, u_l(j,i) , u_r(j,i)
enddo
print*,'accu_lr = ', accu
if(accu.gt.0.d0)then
accu = 1.d0/dsqrt(accu)
else
accu = 1.d0/dsqrt(-accu)
endif
tmp = (u_l(1,i) * u_r(1,i) )/dabs(u_l(1,i) * u_r(1,i))
do j = 1, n
u_l(j,i) *= accu * tmp
u_r(j,i) *= accu
enddo
enddo
end

5
src/tc_bi_ortho/tc_hmat.irp.f
View File

@ -12,6 +12,11 @@
double precision :: hmono,htwoe,hthree,htot
PROVIDE N_int
i = 1
j = 1
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hmono, htwoe, hthree, htot) &
!$OMP SHARED (N_det, psi_det, N_int,htilde_matrix_elmt_bi_ortho)
do i = 1, N_det

34
src/tc_bi_ortho/tc_utils.irp.f Normal file
View File

@ -0,0 +1,34 @@
subroutine write_tc_energy()
implicit none
integer :: i, j, k
double precision :: hmono, htwoe, hthree, htot
double precision :: E_TC, O_TC
do k = 1, n_states
E_TC = 0.d0
do i = 1, N_det
do j = 1, N_det
!htot = htilde_matrix_elmt_bi_ortho(i,j)
call htilde_mu_mat_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
E_TC = E_TC + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * htot
!E_TC = E_TC + leigvec_tc_bi_orth(i,k) * reigvec_tc_bi_orth(j,k) * htot
enddo
enddo
O_TC = 0.d0
do i = 1, N_det
!O_TC = O_TC + leigvec_tc_bi_orth(i,k) * reigvec_tc_bi_orth(i,k)
O_TC = O_TC + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(i,k)
enddo
print *, ' state :', k
print *, " E_TC = ", E_TC / O_TC
print *, " O_TC = ", O_TC
enddo
end