mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-28 22:25:39 +01:00
383 lines
11 KiB
Fortran
383 lines
11 KiB
Fortran
use bitmasks
|
|
use omp_lib
|
|
|
|
type H_apply_buffer_type
|
|
integer :: N_det
|
|
integer :: sze
|
|
integer(bit_kind), pointer :: det(:,:,:)
|
|
double precision , pointer :: coef(:,:)
|
|
double precision , pointer :: e2(:,:)
|
|
end type H_apply_buffer_type
|
|
|
|
type(H_apply_buffer_type), pointer :: H_apply_buffer(:)
|
|
|
|
|
|
BEGIN_PROVIDER [ logical, H_apply_buffer_allocated ]
|
|
&BEGIN_PROVIDER [ integer(omp_lock_kind), H_apply_buffer_lock, (64,0:nproc-1) ]
|
|
use omp_lib
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Buffer of determinants/coefficients/perturbative energy for H_apply.
|
|
! Uninitialized. Filled by H_apply subroutines.
|
|
END_DOC
|
|
integer :: iproc, sze
|
|
sze = 10000
|
|
if (.not.associated(H_apply_buffer)) then
|
|
allocate(H_apply_buffer(0:nproc-1))
|
|
iproc = 0
|
|
!$OMP PARALLEL PRIVATE(iproc) DEFAULT(NONE) &
|
|
!$OMP SHARED(H_apply_buffer,N_int,sze,N_states,H_apply_buffer_lock)
|
|
!$ iproc = omp_get_thread_num()
|
|
H_apply_buffer(iproc)%N_det = 0
|
|
H_apply_buffer(iproc)%sze = sze
|
|
allocate ( &
|
|
H_apply_buffer(iproc)%det(N_int,2,sze), &
|
|
H_apply_buffer(iproc)%coef(sze,N_states), &
|
|
H_apply_buffer(iproc)%e2(sze,N_states) &
|
|
)
|
|
H_apply_buffer(iproc)%det = 0_bit_kind
|
|
H_apply_buffer(iproc)%coef = 0.d0
|
|
H_apply_buffer(iproc)%e2 = 0.d0
|
|
call omp_init_lock(H_apply_buffer_lock(1,iproc))
|
|
!$OMP END PARALLEL
|
|
endif
|
|
do iproc=2,nproc-1
|
|
if (.not.associated(H_apply_buffer(iproc)%det)) then
|
|
print *, ' ===================== Error =================== '
|
|
print *, 'H_apply_buffer_allocated should be provided outside'
|
|
print *, 'of an OpenMP section'
|
|
print *, ' =============================================== '
|
|
stop
|
|
endif
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
subroutine resize_H_apply_buffer(new_size,iproc)
|
|
implicit none
|
|
integer, intent(in) :: new_size, iproc
|
|
integer(bit_kind), pointer :: buffer_det(:,:,:)
|
|
double precision, pointer :: buffer_coef(:,:)
|
|
double precision, pointer :: buffer_e2(:,:)
|
|
integer :: i,j,k
|
|
integer :: Ndet
|
|
|
|
BEGIN_DOC
|
|
! Resizes the H_apply buffer of proc iproc. The buffer lock should
|
|
! be set before calling this function.
|
|
END_DOC
|
|
PROVIDE H_apply_buffer_allocated
|
|
|
|
|
|
ASSERT (new_size > 0)
|
|
ASSERT (iproc >= 0)
|
|
ASSERT (iproc < nproc)
|
|
if (N_det < 0) call abort() !irp_here//': N_det < 0')
|
|
if (N_int <= 0) call abort() !irp_here//': N_int <= 0')
|
|
if (new_size <= 0) call abort() !irp_here//': new_size <= 0')
|
|
if (iproc < 0) call abort() !irp_here//': iproc < 0')
|
|
if (iproc >= nproc) call abort() !irp_here//': iproc >= nproc')
|
|
|
|
allocate ( buffer_det(N_int,2,new_size), &
|
|
buffer_coef(new_size,N_states), &
|
|
buffer_e2(new_size,N_states) )
|
|
buffer_coef = 0.d0
|
|
buffer_e2 = 0.d0
|
|
do i=1,min(new_size,H_apply_buffer(iproc)%N_det)
|
|
do k=1,N_int
|
|
buffer_det(k,1,i) = H_apply_buffer(iproc)%det(k,1,i)
|
|
buffer_det(k,2,i) = H_apply_buffer(iproc)%det(k,2,i)
|
|
enddo
|
|
ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,1,i))) == elec_alpha_num)
|
|
ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num )
|
|
enddo
|
|
deallocate(H_apply_buffer(iproc)%det)
|
|
H_apply_buffer(iproc)%det => buffer_det
|
|
|
|
do k=1,N_states
|
|
do i=1,min(new_size,H_apply_buffer(iproc)%N_det)
|
|
buffer_coef(i,k) = H_apply_buffer(iproc)%coef(i,k)
|
|
enddo
|
|
enddo
|
|
deallocate(H_apply_buffer(iproc)%coef)
|
|
H_apply_buffer(iproc)%coef => buffer_coef
|
|
|
|
do k=1,N_states
|
|
do i=1,min(new_size,H_apply_buffer(iproc)%N_det)
|
|
buffer_e2(i,k) = H_apply_buffer(iproc)%e2(i,k)
|
|
enddo
|
|
enddo
|
|
deallocate(H_apply_buffer(iproc)%e2)
|
|
H_apply_buffer(iproc)%e2 => buffer_e2
|
|
|
|
H_apply_buffer(iproc)%sze = new_size
|
|
H_apply_buffer(iproc)%N_det = min(new_size,H_apply_buffer(iproc)%N_det)
|
|
|
|
end
|
|
|
|
subroutine copy_H_apply_buffer_to_wf
|
|
use omp_lib
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Copies the H_apply buffer to psi_coef.
|
|
! After calling this subroutine, N_det, psi_det and psi_coef need to be touched
|
|
END_DOC
|
|
integer(bit_kind), allocatable :: buffer_det(:,:,:)
|
|
double precision, allocatable :: buffer_coef(:,:)
|
|
integer :: i,j,k
|
|
integer :: N_det_old
|
|
|
|
PROVIDE H_apply_buffer_allocated
|
|
|
|
|
|
ASSERT (N_int > 0)
|
|
ASSERT (N_det >= 0)
|
|
|
|
N_det_old = N_det
|
|
if (N_det > 0) then
|
|
allocate ( buffer_det(N_int,2,N_det), buffer_coef(N_det,N_states) )
|
|
|
|
! Backup determinants
|
|
j=0
|
|
do i=1,N_det
|
|
if (pruned(i)) cycle ! Pruned determinants
|
|
j+=1
|
|
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
|
|
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num)
|
|
buffer_det(:,:,j) = psi_det(:,:,i)
|
|
enddo
|
|
N_det_old = j
|
|
|
|
! Backup coefficients
|
|
do k=1,N_states
|
|
j=0
|
|
do i=1,N_det
|
|
if (pruned(i)) cycle ! Pruned determinants
|
|
j += 1
|
|
buffer_coef(j,k) = psi_coef(i,k)
|
|
enddo
|
|
ASSERT ( j == N_det_old )
|
|
enddo
|
|
endif
|
|
|
|
! Update N_det
|
|
N_det = N_det_old
|
|
do j=0,nproc-1
|
|
N_det = N_det + H_apply_buffer(j)%N_det
|
|
enddo
|
|
|
|
! Update array sizes
|
|
if (psi_det_size < N_det) then
|
|
psi_det_size = N_det
|
|
TOUCH psi_det_size
|
|
endif
|
|
|
|
if (N_det_old > 0) then
|
|
! Restore backup in resized array
|
|
do i=1,N_det_old
|
|
psi_det(:,:,i) = buffer_det(:,:,i)
|
|
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
|
|
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num )
|
|
enddo
|
|
do k=1,N_states
|
|
do i=1,N_det_old
|
|
psi_coef(i,k) = buffer_coef(i,k)
|
|
enddo
|
|
enddo
|
|
endif
|
|
|
|
! Copy new buffers
|
|
|
|
!$OMP PARALLEL DEFAULT(SHARED) &
|
|
!$OMP PRIVATE(j,k,i) FIRSTPRIVATE(N_det_old) &
|
|
!$OMP SHARED(N_int,H_apply_buffer,psi_det,psi_coef,N_states,psi_det_size)
|
|
j=0
|
|
!$ j=omp_get_thread_num()
|
|
do k=0,j-1
|
|
N_det_old += H_apply_buffer(k)%N_det
|
|
enddo
|
|
do i=1,H_apply_buffer(j)%N_det
|
|
do k=1,N_int
|
|
psi_det(k,1,i+N_det_old) = H_apply_buffer(j)%det(k,1,i)
|
|
psi_det(k,2,i+N_det_old) = H_apply_buffer(j)%det(k,2,i)
|
|
enddo
|
|
ASSERT (sum(popcnt(psi_det(:,1,i+N_det_old))) == elec_alpha_num)
|
|
ASSERT (sum(popcnt(psi_det(:,2,i+N_det_old))) == elec_beta_num )
|
|
enddo
|
|
do k=1,N_states
|
|
do i=1,H_apply_buffer(j)%N_det
|
|
psi_coef(i+N_det_old,k) = H_apply_buffer(j)%coef(i,k)
|
|
enddo
|
|
enddo
|
|
!$OMP BARRIER
|
|
H_apply_buffer(j)%N_det = 0
|
|
!$OMP END PARALLEL
|
|
SOFT_TOUCH N_det psi_det psi_coef
|
|
|
|
logical :: found_duplicates
|
|
call remove_duplicates_in_psi_det(found_duplicates)
|
|
do k=1,N_states
|
|
call normalize(psi_coef(1,k),N_det)
|
|
enddo
|
|
SOFT_TOUCH N_det psi_det psi_coef
|
|
|
|
end
|
|
|
|
subroutine remove_duplicates_in_psi_det(found_duplicates)
|
|
implicit none
|
|
logical, intent(out) :: found_duplicates
|
|
BEGIN_DOC
|
|
! Removes duplicate determinants in the wave function.
|
|
END_DOC
|
|
integer :: i,j,k
|
|
integer(bit_kind), allocatable :: bit_tmp(:)
|
|
logical,allocatable :: duplicate(:)
|
|
logical :: dup
|
|
|
|
allocate (duplicate(N_det), bit_tmp(N_det))
|
|
|
|
found_duplicates = .False.
|
|
|
|
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,dup)
|
|
|
|
!$OMP DO
|
|
do i=1,N_det
|
|
integer, external :: det_search_key
|
|
!$DIR FORCEINLINE
|
|
bit_tmp(i) = det_search_key(psi_det_sorted_bit(1,1,i),N_int)
|
|
duplicate(i) = .False.
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
!$OMP DO schedule(guided,64)
|
|
do i=1,N_det-1
|
|
if (duplicate(i)) then
|
|
cycle
|
|
endif
|
|
j = i+1
|
|
do while (bit_tmp(j)==bit_tmp(i))
|
|
if (duplicate(j)) then
|
|
j = j+1
|
|
if (j > N_det) then
|
|
exit
|
|
else
|
|
cycle
|
|
endif
|
|
endif
|
|
dup = .True.
|
|
do k=1,N_int
|
|
if ( (psi_det_sorted_bit(k,1,i) /= psi_det_sorted_bit(k,1,j) ) &
|
|
.or. (psi_det_sorted_bit(k,2,i) /= psi_det_sorted_bit(k,2,j) ) ) then
|
|
dup = .False.
|
|
exit
|
|
endif
|
|
enddo
|
|
if (dup) then
|
|
duplicate(j) = .True.
|
|
found_duplicates = .True.
|
|
endif
|
|
j += 1
|
|
if (j > N_det) then
|
|
exit
|
|
endif
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
if (found_duplicates) then
|
|
k=0
|
|
do i=1,N_det
|
|
if (.not.duplicate(i)) then
|
|
k += 1
|
|
psi_det(:,:,k) = psi_det_sorted_bit (:,:,i)
|
|
psi_coef(k,:) = psi_coef_sorted_bit(i,:)
|
|
else
|
|
if (sum(abs(psi_coef_sorted_bit(i,:))) /= 0.d0 ) then
|
|
psi_coef(k,:) = psi_coef_sorted_bit(i,:)
|
|
endif
|
|
endif
|
|
enddo
|
|
N_det = k
|
|
psi_det_sorted_bit(:,:,1:N_det) = psi_det(:,:,1:N_det)
|
|
psi_coef_sorted_bit(1:N_det,:) = psi_coef(1:N_det,:)
|
|
TOUCH N_det psi_det psi_coef psi_det_sorted_bit psi_coef_sorted_bit c0_weight
|
|
endif
|
|
psi_det = psi_det_sorted
|
|
psi_coef = psi_coef_sorted
|
|
SOFT_TOUCH psi_det psi_coef psi_det_sorted_bit psi_coef_sorted_bit
|
|
deallocate (duplicate,bit_tmp)
|
|
end
|
|
|
|
|
|
subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Fill the H_apply buffer with determiants for |CISD|
|
|
END_DOC
|
|
|
|
integer, intent(in) :: n_selected, Nint, iproc
|
|
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
|
integer :: i,j,k
|
|
integer :: new_size
|
|
PROVIDE H_apply_buffer_allocated
|
|
call omp_set_lock(H_apply_buffer_lock(1,iproc))
|
|
new_size = H_apply_buffer(iproc)%N_det + n_selected
|
|
if (new_size > H_apply_buffer(iproc)%sze) then
|
|
call resize_h_apply_buffer(max(2*H_apply_buffer(iproc)%sze,new_size),iproc)
|
|
endif
|
|
do i=1,H_apply_buffer(iproc)%N_det
|
|
ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,1,i)) )== elec_alpha_num)
|
|
ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num)
|
|
enddo
|
|
do i=1,n_selected
|
|
H_apply_buffer(iproc)%det(:,:,i+H_apply_buffer(iproc)%N_det) = det_buffer(:,:,i)
|
|
ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,1,i+H_apply_buffer(iproc)%N_det)) )== elec_alpha_num)
|
|
ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,2,i+H_apply_buffer(iproc)%N_det))) == elec_beta_num)
|
|
enddo
|
|
do j=1,N_states
|
|
do i=1,N_selected
|
|
H_apply_buffer(iproc)%coef(i+H_apply_buffer(iproc)%N_det,j) = 0.d0
|
|
enddo
|
|
enddo
|
|
H_apply_buffer(iproc)%N_det = new_size
|
|
do i=1,H_apply_buffer(iproc)%N_det
|
|
ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,1,i)) )== elec_alpha_num)
|
|
ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num)
|
|
enddo
|
|
call omp_unset_lock(H_apply_buffer_lock(1,iproc))
|
|
end
|
|
|
|
|
|
subroutine replace_wf(N_det_new, LDA, psi_coef_new, psi_det_new)
|
|
use omp_lib
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Replaces the wave function.
|
|
! After calling this subroutine, N_det, psi_det and psi_coef need to be touched
|
|
END_DOC
|
|
integer, intent(in) :: N_det_new, LDA
|
|
double precision, intent(in) :: psi_coef_new(LDA,N_states)
|
|
integer(bit_kind), intent(in) :: psi_det_new(N_int,2,N_det_new)
|
|
|
|
integer :: i,j
|
|
|
|
PROVIDE H_apply_buffer_allocated
|
|
|
|
if (N_det_new <= 0) call abort() !irp_here//': N_det_new <= 0')
|
|
if (N_int <= 0) call abort() !irp_here//': N_int <= 0')
|
|
if (LDA < N_det_new) call abort() !irp_here//': LDA < N_det_new')
|
|
|
|
do j=0,nproc-1
|
|
H_apply_buffer(j)%N_det = 0
|
|
enddo
|
|
N_det = 0
|
|
SOFT_TOUCH N_det
|
|
call fill_H_apply_buffer_no_selection(N_det_new,psi_det_new,N_int,0)
|
|
call copy_h_apply_buffer_to_wf
|
|
psi_coef(1:N_det_new,1:N_states) = psi_coef_new(1:N_det_new,1:N_states)
|
|
|
|
end
|