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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-21 10:13:26 +02:00

added dav_dressed_ext_rout.irp.f

This commit is contained in:
Emmanuel Giner 2021-09-28 00:30:10 +02:00
parent 91937d5346
commit 9fd26ca1c8
6 changed files with 543 additions and 36 deletions

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@ -209,7 +209,7 @@ ZeroMQ and its Fortran binding
.. code:: bash
cp f77_zmq_free.h ${QP_ROOT}/src/ZMQ/f77_zmq.h
cp f77_zmq_free.h ${QP_ROOT}/src/zmq/f77_zmq.h
Zlib

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@ -12,21 +12,21 @@ double precision function ao_value(i,r)
integer :: power_ao(3)
double precision :: accu,dx,dy,dz,r2
num_ao = ao_nucl(i)
power_ao(1:3)= ao_power(i,1:3)
center_ao(1:3) = nucl_coord(num_ao,1:3)
dx = (r(1) - center_ao(1))
dy = (r(2) - center_ao(2))
dz = (r(3) - center_ao(3))
r2 = dx*dx + dy*dy + dz*dz
dx = dx**power_ao(1)
dy = dy**power_ao(2)
dz = dz**power_ao(3)
! power_ao(1:3)= ao_power(i,1:3)
! center_ao(1:3) = nucl_coord(num_ao,1:3)
! dx = (r(1) - center_ao(1))
! dy = (r(2) - center_ao(2))
! dz = (r(3) - center_ao(3))
! r2 = dx*dx + dy*dy + dz*dz
! dx = dx**power_ao(1)
! dy = dy**power_ao(2)
! dz = dz**power_ao(3)
accu = 0.d0
do m=1,ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
enddo
! do m=1,ao_prim_num(i)
! beta = ao_expo_ordered_transp(m,i)
! accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
! enddo
ao_value = accu * dx * dy * dz
end

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@ -0,0 +1,485 @@
subroutine davidson_general_ext_rout_dressed(u_in,H_jj,energies,sze,N_st,N_st_diag,dressing_state,dressing_vec,idress,converged,hcalc)
use mmap_module
implicit none
BEGIN_DOC
! Davidson diagonalization.
!
! u_in : guess coefficients on the various states. Overwritten
! on exit
!
! sze : leftmost dimension of u_in
!
! sze : Number of determinants
!
! N_st : Number of eigenstates
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: sze, N_st, N_st_diag,idress
double precision, intent(inout) :: u_in(sze,N_st_diag)
double precision, intent(inout) :: H_jj(sze)
double precision, intent(out) :: energies(N_st_diag)
double precision, intent(in) :: dressing_vec(sze,N_st)
integer, intent(in) :: dressing_state
logical, intent(out) :: converged
external hcalc
double precision :: f
integer :: iter
integer :: i,j,k,l,m
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 :: s_tmp(:,:)
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
logical :: state_ok(N_st_diag*davidson_sze_max)
integer :: nproc_target
integer :: order(N_st_diag)
double precision :: cmax
double precision, allocatable :: U(:,:), overlap(:,:)
double precision, pointer :: W(:,:)
logical :: disk_based
double precision :: energy_shift(N_st_diag*davidson_sze_max)
!!!! TO CHANGE !!!!
integer :: idx_dress(1)
idx_dress = idress
if (dressing_state > 0) then
do k=1,N_st
do i=1,sze
H_jj(i) += u_in(i,k) * dressing_vec(i,k)
enddo
enddo
endif
l = idx_dress(1)
f = 1.0d0/u_in(l,1)
include 'constants.include.F'
!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 = max(N_det_alpha_unique, N_det_beta_unique)+1
maxab = sze
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)
allocate(W(sze,N_st_diag*itermax))
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))
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)
! 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
! 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
if (dressing_state > 0) then
if (N_st == 1) then
do istate=1,N_st_diag
do i=1,sze
W(i,shift+istate) += dressing_vec(i,1) *f * U(l,shift+istate)
W(l,shift+istate) += dressing_vec(i,1) *f * U(i,shift+istate)
enddo
enddo
else
print*,'Not implemented yet for multi state ...'
stop
! 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, s_tmp, size(s_tmp,1))
!
! call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, &
! dressing_vec, size(dressing_vec,1), s_tmp, size(s_tmp,1), &
! 1.d0, W(1,shift+1), size(W,1))
!
!
! call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
! dressing_vec, size(dressing_vec,1), &
! U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
!
! call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, &
! psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
! 1.d0, W(1,shift+1), size(W,1))
endif
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))
call dgemm('T','N', shift2, shift2, sze, &
1.d0, U, size(U,1), U, size(U,1), &
0.d0, s_tmp, size(s_tmp,1))
! Diagonalize h
! ---------------
integer :: lwork, info
double precision, allocatable :: work(:)
y = h
lwork = -1
allocate(work(1))
call dsygv(1,'V','U',shift2,y,size(y,1), &
s_tmp,size(s_tmp,1), lambda, work,lwork,info)
lwork = int(work(1))
deallocate(work)
allocate(work(lwork))
call dsygv(1,'V','U',shift2,y,size(y,1), &
s_tmp,size(s_tmp,1), lambda, work,lwork,info)
deallocate(work)
if (info /= 0) then
stop 'DSYGV Diagonalization failed'
endif
! Compute Energy for each eigenvector
! -----------------------------------
call dgemm('N','N',shift2,shift2,shift2, &
1.d0, h, size(h,1), y, size(y,1), &
0.d0, s_tmp, size(s_tmp,1))
call dgemm('T','N',shift2,shift2,shift2, &
1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
0.d0, h, size(h,1))
do k=1,shift2
lambda(k) = h(k,k)
enddo
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))
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
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
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)
deallocate(W)
deallocate ( &
residual_norm, &
U, overlap, &
h, y, s_tmp, &
lambda &
)
FREE nthreads_davidson
end

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@ -1,5 +1,5 @@
subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc)
subroutine davidson_general_ext_rout(u_in,H_jj,energies,sze,N_st,N_st_diag_in,converged,hcalc)
use mmap_module
implicit none
BEGIN_DOC
@ -9,7 +9,7 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
!
! u_in : guess coefficients on the various states. Overwritten on exit
!
! dim_in : leftmost dimension of u_in
! sze : leftmost dimension of u_in
!
! sze : Number of determinants
!
@ -21,9 +21,9 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
!
! 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
integer, intent(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(inout) :: u_in(sze,N_st_diag_in)
double precision, intent(out) :: energies(N_st)
external hcalc
@ -157,19 +157,7 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
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(W(sze,N_st_diag*itermax))
allocate( &
! Large
@ -398,7 +386,7 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
write(6,'(A)') ''
call write_time(6)
deallocate(W)
deallocate(W)
deallocate ( &
residual_norm, &

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@ -8,12 +8,13 @@ program test_dav
touch read_wf
PROVIDE threshold_davidson nthreads_davidson
call routine
call test_dav_dress
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
integer :: dim_in,sze,N_st,N_st_diag_in
logical :: converged
integer :: i,j
external hcalc_template
@ -21,9 +22,8 @@ subroutine routine
N_st_diag_in = N_states_diag
sze = N_det
dim_in = sze
dressing_state = 0
!!!! MARK THAT u_in mut dimensioned with "N_st_diag_in" as a second dimension
allocate(u_in(dim_in,N_st_diag_in),H_jj(sze),h_mat(sze,sze),energies(N_st))
allocate(u_in(dim_in,N_st_diag_in),H_jj(sze),h_mat(sze,sze),energies(N_st_diag_in))
u_in = 0.d0
do i = 1, N_st
u_in(1,i) = 1.d0
@ -42,7 +42,38 @@ subroutine routine
print*,'energies = ',energies
!!! hcalc_template is the routine that computes v = H u
!!! and you can use the routine "davidson_general_ext_rout"
call davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc_template)
call davidson_general_ext_rout(u_in,H_jj,energies,sze,N_st,N_st_diag_in,converged,hcalc_template)
print*,'energies = ',energies
end
subroutine test_dav_dress
implicit none
double precision, allocatable :: u_in(:,:), H_jj(:), energies(:)
integer :: sze,N_st,N_st_diag_in,dressing_state
logical :: converged
integer :: i,j
external hcalc_template
double precision, allocatable :: dressing_vec(:)
integer :: idress
N_st = N_states
N_st_diag_in = N_states_diag
sze = N_det
dressing_state = 0
idress = 1
!!!! MARK THAT u_in mut dimensioned with "N_st_diag_in" as a second dimension
allocate(u_in(sze,N_st_diag_in),H_jj(sze),energies(N_st_diag_in))
allocate(dressing_vec(sze))
dressing_vec = 0.d0
u_in = 0.d0
do i = 1, N_st
u_in(1,i) = 1.d0
enddo
do i = 1, sze
H_jj(i) = H_matrix_all_dets(i,i) + nuclear_repulsion
enddo
print*,'dressing davidson '
call davidson_general_ext_rout_dressed(u_in,H_jj,energies,sze,N_st,N_st_diag_in,dressing_state,dressing_vec,idress,converged,hcalc_template)
print*,'energies(1) = ',energies(1)
end

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@ -1,6 +1,9 @@
subroutine give_all_mos_at_r(r,mos_array)
implicit none
BEGIN_DOC
! mos_array(i) = ith MO function evaluated at "r"
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: mos_array(mo_num)
double precision :: aos_array(ao_num)