mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 12:23:43 +01:00
added dav_general_mat to src
This commit is contained in:
Emmanuel Giner
parent
233fa3e9bc
commit
9cdb127e33
1
src/dav_general_mat/NEED
Normal file
1
src/dav_general_mat/NEED
Normal file
@ -0,0 +1 @@
|
||||
davidson_undressed
|
||||
4
src/dav_general_mat/README.rst
Normal file
4
src/dav_general_mat/README.rst
Normal file
@ -0,0 +1,4 @@
|
||||
========
|
||||
test_dav
|
||||
========
|
||||
|
||||
444
src/dav_general_mat/dav_ext_rout.irp.f
Normal file
444
src/dav_general_mat/dav_ext_rout.irp.f
Normal file
@ -0,0 +1,444 @@
|
||||
|
||||
subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc)
|
||||
use mmap_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
!
|
||||
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
!
|
||||
! 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
|
||||
!
|
||||
! hcalc subroutine to compute W = H U (see routine hcalc_template for template of input/output)
|
||||
END_DOC
|
||||
integer, intent(in) :: dim_in, sze, N_st, N_st_diag_in
|
||||
double precision, intent(in) :: H_jj(sze)
|
||||
double precision, intent(inout) :: u_in(dim_in,N_st_diag_in)
|
||||
double precision, intent(out) :: energies(N_st)
|
||||
external hcalc
|
||||
|
||||
integer :: iter, N_st_diag
|
||||
integer :: i,j,k,l,m
|
||||
logical, intent(inout) :: converged
|
||||
|
||||
double precision, external :: u_dot_v, u_dot_u
|
||||
|
||||
integer :: k_pairs, kl
|
||||
|
||||
integer :: iter2, itertot
|
||||
double precision, allocatable :: y(:,:), h(:,:), lambda(:)
|
||||
double precision, allocatable :: residual_norm(:)
|
||||
character*(16384) :: write_buffer
|
||||
double precision :: to_print(2,N_st)
|
||||
double precision :: cpu, wall
|
||||
integer :: shift, shift2, itermax, istate
|
||||
double precision :: r1, r2, alpha
|
||||
integer :: nproc_target
|
||||
integer :: order(N_st_diag_in)
|
||||
double precision :: cmax
|
||||
double precision, allocatable :: U(:,:), overlap(:,:)!, S_d(:,:)
|
||||
double precision, pointer :: W(:,:)
|
||||
logical :: disk_based
|
||||
double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
|
||||
|
||||
include 'constants.include.F'
|
||||
|
||||
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 threshold_davidson !nthreads_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
|
||||
double precision :: rss
|
||||
integer :: maxab
|
||||
maxab = sze
|
||||
|
||||
m=1
|
||||
disk_based = .False.
|
||||
call resident_memory(rss)
|
||||
do
|
||||
r1 = 8.d0 * &! bytes
|
||||
( dble(sze)*(N_st_diag*itermax) &! U
|
||||
+ 1.d0*dble(sze*m)*(N_st_diag*itermax) &! W
|
||||
+ 2.0d0*(N_st_diag*itermax)**2 &! h,y
|
||||
+ 2.d0*(N_st_diag*itermax) &! s2,lambda
|
||||
+ 1.d0*(N_st_diag) &! residual_norm
|
||||
! In H_S2_u_0_nstates_zmq
|
||||
+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on collector
|
||||
+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on slave
|
||||
+ 0.5d0*maxab &! idx0 in H_S2_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 basis functions')
|
||||
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 mmap(trim(ezfio_work_dir)//'davidson_s', (/int(sze,8),int(N_st_diag*itermax,8)/),&
|
||||
! 4, fd_s, .False., ptr_s)
|
||||
! call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
|
||||
! call c_f_pointer(ptr_s, s, (/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), &
|
||||
residual_norm(N_st_diag), &
|
||||
lambda(N_st_diag*itermax))
|
||||
|
||||
h = 0.d0
|
||||
U = 0.d0
|
||||
y = 0.d0
|
||||
|
||||
|
||||
ASSERT (N_st > 0)
|
||||
ASSERT (N_st_diag >= N_st)
|
||||
ASSERT (sze > 0)
|
||||
|
||||
! Davidson iterations
|
||||
! ===================
|
||||
|
||||
converged = .False.
|
||||
|
||||
! Initialize from N_st to N_st_diat with gaussian random numbers
|
||||
! to be sure to have overlap with any eigenvectors
|
||||
do k=N_st+1,N_st_diag
|
||||
u_in(k,k) = 10.d0
|
||||
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)
|
||||
enddo
|
||||
enddo
|
||||
! Normalize all states
|
||||
do k=1,N_st_diag
|
||||
call normalize(u_in(1,k),sze)
|
||||
enddo
|
||||
|
||||
! Copy from the guess input "u_in" to the working vectors "U"
|
||||
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
|
||||
! Compute |W_k> = \sum_i |i><i|H|u_k>
|
||||
! -----------------------------------
|
||||
|
||||
! 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)
|
||||
! it does W = H U with W(sze,N_st_diag),U(sze,N_st_diag)
|
||||
! where sze is the size of the vector, N_st_diag is the number of states
|
||||
call hcalc(W(1,shift+1),U(1,shift+1),N_st_diag,sze)
|
||||
else
|
||||
! Already computed in update below
|
||||
continue
|
||||
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 y = lambda y
|
||||
! ---------------
|
||||
|
||||
call lapack_diag(lambda,y,h,size(h,1),shift2)
|
||||
|
||||
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
|
||||
do k=1,N_st
|
||||
l = order(k)
|
||||
if (k /= l) then
|
||||
lambda(k) = overlap(l,1)
|
||||
endif
|
||||
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))
|
||||
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)
|
||||
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,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
|
||||
endif
|
||||
|
||||
! Check convergence
|
||||
if (iter > 1) then
|
||||
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
|
||||
endif
|
||||
|
||||
|
||||
do k=1,N_st
|
||||
if (residual_norm(k) > 1.e8) 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
|
||||
|
||||
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
|
||||
call ortho_qr(U,size(U,1),sze,N_st_diag)
|
||||
call ortho_qr(U,size(U,1),sze,N_st_diag)
|
||||
do j=1,N_st_diag
|
||||
k=1
|
||||
do while ((k<sze).and.(U(k,j) == 0.d0))
|
||||
k = k+1
|
||||
enddo
|
||||
if (U(k,j) * u_in(k,j) < 0.d0) then
|
||||
do i=1,sze
|
||||
W(i,j) = -W(i,j)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do k=1,N_st
|
||||
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)
|
||||
|
||||
deallocate(W)
|
||||
|
||||
deallocate ( &
|
||||
residual_norm, &
|
||||
U, h, &
|
||||
y, &
|
||||
lambda &
|
||||
)
|
||||
deallocate(overlap)
|
||||
FREE nthreads_davidson
|
||||
end
|
||||
|
||||
subroutine hcalc_template(v,u,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Template of routine for the application of H
|
||||
!
|
||||
! Here, it is done with the Hamiltonian matrix
|
||||
!
|
||||
! on the set of determinants of psi_det
|
||||
!
|
||||
! Computes $v = H | u \rangle$
|
||||
!
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(in) :: u(sze,N_st)
|
||||
double precision, intent(inout) :: v(sze,N_st)
|
||||
integer :: i,j,istate
|
||||
v = 0.d0
|
||||
do istate = 1, N_st
|
||||
do i = 1, sze
|
||||
do j = 1, sze
|
||||
v(i,istate) += H_matrix_all_dets(j,i) * u(j,istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
435
src/dav_general_mat/dav_general.irp.f
Normal file
435
src/dav_general_mat/dav_general.irp.f
Normal file
@ -0,0 +1,435 @@
|
||||
|
||||
subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,h_mat)
|
||||
use mmap_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
!
|
||||
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
!
|
||||
! 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
|
||||
integer, intent(in) :: dim_in, sze, N_st, N_st_diag_in
|
||||
double precision, intent(in) :: H_jj(sze),h_mat(sze,sze)
|
||||
double precision, intent(inout) :: u_in(dim_in,N_st_diag_in)
|
||||
double precision, intent(out) :: energies(N_st)
|
||||
|
||||
integer :: iter, N_st_diag
|
||||
integer :: i,j,k,l,m
|
||||
logical, intent(inout) :: converged
|
||||
|
||||
double precision, external :: u_dot_v, u_dot_u
|
||||
|
||||
integer :: k_pairs, kl
|
||||
|
||||
integer :: iter2, itertot
|
||||
double precision, allocatable :: y(:,:), h(:,:), lambda(:)
|
||||
double precision :: diag_h_mat_elem
|
||||
double precision, allocatable :: residual_norm(:)
|
||||
character*(16384) :: write_buffer
|
||||
double precision :: to_print(2,N_st)
|
||||
double precision :: cpu, wall
|
||||
integer :: shift, shift2, itermax, istate
|
||||
double precision :: r1, r2, alpha
|
||||
integer :: nproc_target
|
||||
integer :: order(N_st_diag_in)
|
||||
double precision :: cmax
|
||||
double precision, allocatable :: U(:,:), overlap(:,:)!, S_d(:,:)
|
||||
double precision, pointer :: W(:,:)
|
||||
logical :: disk_based
|
||||
double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
|
||||
|
||||
include 'constants.include.F'
|
||||
|
||||
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 threshold_davidson !nthreads_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
|
||||
double precision :: rss
|
||||
integer :: maxab
|
||||
maxab = sze
|
||||
|
||||
m=1
|
||||
disk_based = .False.
|
||||
call resident_memory(rss)
|
||||
do
|
||||
r1 = 8.d0 * &! bytes
|
||||
( dble(sze)*(N_st_diag*itermax) &! U
|
||||
+ 1.d0*dble(sze*m)*(N_st_diag*itermax) &! W
|
||||
+ 2.0d0*(N_st_diag*itermax)**2 &! h,y
|
||||
+ 2.d0*(N_st_diag*itermax) &! s2,lambda
|
||||
+ 1.d0*(N_st_diag) &! residual_norm
|
||||
! In H_S2_u_0_nstates_zmq
|
||||
+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on collector
|
||||
+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on slave
|
||||
+ 0.5d0*maxab &! idx0 in H_S2_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 basis functions')
|
||||
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 mmap(trim(ezfio_work_dir)//'davidson_s', (/int(sze,8),int(N_st_diag*itermax,8)/),&
|
||||
! 4, fd_s, .False., ptr_s)
|
||||
! call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
|
||||
! call c_f_pointer(ptr_s, s, (/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), &
|
||||
residual_norm(N_st_diag), &
|
||||
lambda(N_st_diag*itermax))
|
||||
|
||||
h = 0.d0
|
||||
U = 0.d0
|
||||
y = 0.d0
|
||||
|
||||
|
||||
ASSERT (N_st > 0)
|
||||
ASSERT (N_st_diag >= N_st)
|
||||
ASSERT (sze > 0)
|
||||
|
||||
! Davidson iterations
|
||||
! ===================
|
||||
|
||||
converged = .False.
|
||||
|
||||
! Initialize from N_st to N_st_diat with gaussian random numbers
|
||||
! to be sure to have overlap with any eigenvectors
|
||||
do k=N_st+1,N_st_diag
|
||||
u_in(k,k) = 10.d0
|
||||
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)
|
||||
enddo
|
||||
enddo
|
||||
! Normalize all states
|
||||
do k=1,N_st_diag
|
||||
call normalize(u_in(1,k),sze)
|
||||
enddo
|
||||
|
||||
! Copy from the guess input "u_in" to the working vectors "U"
|
||||
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
|
||||
! Compute |W_k> = \sum_i |i><i|H|u_k>
|
||||
! -----------------------------------
|
||||
|
||||
! Gram-Smitt 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)
|
||||
|
||||
! call H_S2_u_0_nstates_openmp(W(1,shift+1),U(1,shift+1),N_st_diag,sze)
|
||||
call hpsi (W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat)
|
||||
else
|
||||
! Already computed in update below
|
||||
continue
|
||||
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 y = lambda y
|
||||
! ---------------
|
||||
|
||||
call lapack_diag(lambda,y,h,size(h,1),shift2)
|
||||
|
||||
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
|
||||
do k=1,N_st
|
||||
l = order(k)
|
||||
if (k /= l) then
|
||||
lambda(k) = overlap(l,1)
|
||||
endif
|
||||
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))
|
||||
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)
|
||||
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,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
|
||||
endif
|
||||
|
||||
! Check convergence
|
||||
if (iter > 1) then
|
||||
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
|
||||
endif
|
||||
|
||||
|
||||
do k=1,N_st
|
||||
if (residual_norm(k) > 1.e8) 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
|
||||
|
||||
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
|
||||
call ortho_qr(U,size(U,1),sze,N_st_diag)
|
||||
call ortho_qr(U,size(U,1),sze,N_st_diag)
|
||||
do j=1,N_st_diag
|
||||
k=1
|
||||
do while ((k<sze).and.(U(k,j) == 0.d0))
|
||||
k = k+1
|
||||
enddo
|
||||
if (U(k,j) * u_in(k,j) < 0.d0) then
|
||||
do i=1,sze
|
||||
W(i,j) = -W(i,j)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do k=1,N_st
|
||||
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)
|
||||
|
||||
deallocate(W)
|
||||
|
||||
deallocate ( &
|
||||
residual_norm, &
|
||||
U, h, &
|
||||
y, &
|
||||
lambda &
|
||||
)
|
||||
deallocate(overlap)
|
||||
FREE nthreads_davidson
|
||||
end
|
||||
|
||||
subroutine hpsi(v,u,N_st,sze,h_mat)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes $v = H | u \rangle$ and
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(in) :: u(sze,N_st),h_mat(sze,sze)
|
||||
double precision, intent(inout) :: v(sze,N_st)
|
||||
integer :: i,j,istate
|
||||
v = 0.d0
|
||||
do istate = 1, N_st
|
||||
do i = 1, sze
|
||||
do j = 1, sze
|
||||
v(i,istate) += h_mat(j,i) * u(j,istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
42
src/dav_general_mat/test_dav.irp.f
Normal file
42
src/dav_general_mat/test_dav.irp.f
Normal file
@ -0,0 +1,42 @@
|
||||
program test_dav
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! TODO : Put the documentation of the program here
|
||||
END_DOC
|
||||
print *, 'Hello world'
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
PROVIDE threshold_davidson nthreads_davidson
|
||||
call routine
|
||||
end
|
||||
|
||||
subroutine routine
|
||||
implicit none
|
||||
double precision, allocatable :: u_in(:,:), H_jj(:), energies(:),h_mat(:,:)
|
||||
integer :: dim_in,sze,N_st,N_st_diag_in,dressing_state
|
||||
logical :: converged
|
||||
integer :: i,j
|
||||
external hcalc_template
|
||||
N_st = N_states
|
||||
N_st_diag_in = N_states_diag
|
||||
sze = N_det
|
||||
dim_in = sze
|
||||
dressing_state = 0
|
||||
allocate(u_in(dim_in,N_st_diag_in),H_jj(sze),h_mat(sze,sze),energies(N_st))
|
||||
u_in = 0.d0
|
||||
do i = 1, N_st
|
||||
u_in(1,i) = 1.d0
|
||||
enddo
|
||||
do i = 1, sze
|
||||
do j = 1, sze
|
||||
h_mat(j,i) = H_matrix_all_dets(j,i)
|
||||
enddo
|
||||
H_jj(i) = H_mat(i,i)
|
||||
enddo
|
||||
provide nthreads_davidson
|
||||
call davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,h_mat)
|
||||
print*,'energies = ',energies + nuclear_repulsion
|
||||
call davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc_template)
|
||||
print*,'energies = ',energies + nuclear_repulsion
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user