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complex determinants

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This commit is contained in:
Kevin Gasperich 2020-02-19 14:30:39 -06:00
parent ce87a62086
commit 31e04c2ab6
6 changed files with 488 additions and 2 deletions
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12
src/determinants/EZFIO.cfg
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@ -84,6 +84,12 @@ doc: Coefficients of the wave function
type: double precision
size: (determinants.n_det,determinants.n_states)
[psi_coef_complex]
interface: ezfio
doc: Coefficients of the wave function
type: double precision
size: (2,determinants.n_det,determinants.n_states)
[psi_det]
interface: ezfio
doc: Determinants of the variational space
@ -96,6 +102,12 @@ doc: Coefficients of the wave function
type: double precision
size: (determinants.n_det_qp_edit,determinants.n_states)
[psi_coef_complex_qp_edit]
interface: ezfio
doc: Coefficients of the wave function
type: double precision
size: (2,determinants.n_det_qp_edit,determinants.n_states)
[psi_det_qp_edit]
interface: ezfio
doc: Determinants of the variational space

38
src/determinants/determinants.irp.f
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@ -113,7 +113,12 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
logical :: exists
character*(64) :: label
PROVIDE read_wf N_det mo_label ezfio_filename HF_bitmask mo_coef
PROVIDE read_wf N_det mo_label ezfio_filename HF_bitmask
if (is_complex) then
PROVIDE mo_coef_complex
else
PROVIDE mo_coef
endif
psi_det = 0_bit_kind
if (mpi_master) then
if (read_wf) then
@ -244,12 +249,21 @@ BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
double precision :: f
psi_average_norm_contrib(:) = 0.d0
if (is_complex) then
do k=1,N_states
do i=1,N_det
psi_average_norm_contrib(i) = psi_average_norm_contrib(i) + &
cdabs(psi_coef_complex(i,k)*psi_coef_complex(i,k))*state_average_weight(k)
enddo
enddo
else
do k=1,N_states
do i=1,N_det
psi_average_norm_contrib(i) = psi_average_norm_contrib(i) + &
psi_coef(i,k)*psi_coef(i,k)*state_average_weight(k)
enddo
enddo
endif
f = 1.d0/sum(psi_average_norm_contrib(1:N_det))
do i=1,N_det
psi_average_norm_contrib(i) = psi_average_norm_contrib(i)*f
@ -442,10 +456,17 @@ end
subroutine save_ref_determinant
implicit none
use bitmasks
if (is_complex) then
complex*16 :: buffer_c(1,N_states)
buffer_c = (0.d0,0.d0)
buffer_c(1,1) = (1.d0,0.d0)
call save_wavefunction_general_complex(1,N_states,ref_bitmask,1,buffer_c)
else
double precision :: buffer(1,N_states)
buffer = 0.d0
buffer(1,1) = 1.d0
call save_wavefunction_general(1,N_states,ref_bitmask,1,buffer)
endif
end
@ -467,7 +488,12 @@ subroutine save_wavefunction_truncated(thr)
endif
enddo
if (mpi_master) then
if (is_complex) then
call save_wavefunction_general_complex(N_det_save,min(N_states,N_det_save),&
psi_det_sorted_complex,size(psi_coef_sorted_complex,1),psi_coef_sorted_complex)
else
call save_wavefunction_general(N_det_save,min(N_states,N_det_save),psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
endif
endif
end
@ -485,7 +511,12 @@ subroutine save_wavefunction
return
endif
if (mpi_master) then
if (is_complex) then
call save_wavefunction_general_complex(N_det,N_states,&
psi_det_sorted_complex,size(psi_coef_sorted_complex,1),psi_coef_sorted_complex)
else
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
endif
endif
end
@ -497,7 +528,12 @@ subroutine save_wavefunction_unsorted
! Save the wave function into the |EZFIO| file
END_DOC
if (mpi_master) then
if (is_complex) then
call save_wavefunction_general_complex(N_det,min(N_states,N_det),&
psi_det,size(psi_coef_complex,1),psi_coef_complex)
else
call save_wavefunction_general(N_det,min(N_states,N_det),psi_det,size(psi_coef,1),psi_coef)
endif
endif
end

367
src/determinants/determinants_complex.irp.f Normal file
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@ -0,0 +1,367 @@
use bitmasks
BEGIN_PROVIDER [ complex*16, psi_coef_complex, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
! is empty.
END_DOC
integer :: i,k, N_int2
logical :: exists
character*(64) :: label
PROVIDE read_wf N_det mo_label ezfio_filename
psi_coef = (0.d0,0.d0)
do i=1,min(N_states,psi_det_size)
psi_coef(i,i) = (1.d0,0.d0)
enddo
if (mpi_master) then
if (read_wf) then
call ezfio_has_determinants_psi_coef_complex(exists)
if (exists) then
call ezfio_has_determinants_mo_label(exists)
if (exists) then
call ezfio_get_determinants_mo_label(label)
exists = (label == mo_label)
endif
endif
if (exists) then
complex*16, allocatable :: psi_coef_read(:,:)
allocate (psi_coef_read(N_det,N_states))
print *, 'Read psi_coef_complex', N_det, N_states
call ezfio_get_determinants_psi_coef_complex(psi_coef_read)
do k=1,N_states
do i=1,N_det
psi_coef_complex(i,k) = psi_coef_read(i,k)
enddo
enddo
deallocate(psi_coef_read)
endif
endif
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( psi_coef_complex, size(psi_coef_complex), MPI_DOUBLE_COMPLEX, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read psi_coef_complex with MPI'
endif
IRP_ENDIF
END_PROVIDER
!==============================================================================!
! !
! Sorting providers !
! !
!==============================================================================!
!TODO: implement for complex (new psi_det_sorted? reuse? combine complex provider with real?)
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_complex, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ complex*16, psi_coef_sorted_complex, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted_complex, (psi_det_size) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_order_complex, (psi_det_size) ]
implicit none
BEGIN_DOC
! Wave function sorted by determinants contribution to the norm (state-averaged)
!
! psi_det_sorted_order(i) -> k : index in psi_det
END_DOC
integer :: i,j,k
integer, allocatable :: iorder(:)
allocate ( iorder(N_det) )
do i=1,N_det
psi_average_norm_contrib_sorted_complex(i) = -psi_average_norm_contrib(i)
iorder(i) = i
enddo
call dsort(psi_average_norm_contrib_sorted_complex,iorder,N_det)
do i=1,N_det
do j=1,N_int
psi_det_sorted_complex(j,1,i) = psi_det(j,1,iorder(i))
psi_det_sorted_complex(j,2,i) = psi_det(j,2,iorder(i))
enddo
do k=1,N_states
psi_coef_sorted_complex(i,k) = psi_coef_complex(iorder(i),k)
enddo
psi_average_norm_contrib_sorted_complex(i) = -psi_average_norm_contrib_sorted_complex(i)
enddo
do i=1,N_det
psi_det_sorted_order_complex(iorder(i)) = i
enddo
psi_det_sorted_complex(:,:,N_det+1:psi_det_size) = 0_bit_kind
psi_coef_sorted_complex(N_det+1:psi_det_size,:) = (0.d0,0.d0)
psi_average_norm_contrib_sorted_complex(N_det+1:psi_det_size) = 0.d0
psi_det_sorted_order_complex(N_det+1:psi_det_size) = 0
deallocate(iorder)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit_complex, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ complex*16, psi_coef_sorted_bit_complex, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation.
! They are sorted by determinants interpreted as integers. Useful
! to accelerate the search of a random determinant in the wave
! function.
END_DOC
call sort_dets_by_det_search_key_complex(N_det, psi_det, psi_coef_complex, &
size(psi_coef_complex,1), psi_det_sorted_bit_complex, &
psi_coef_sorted_bit_complex, N_states)
END_PROVIDER
subroutine sort_dets_by_det_search_key_complex(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st)
use bitmasks
implicit none
integer, intent(in) :: Ndet, N_st, sze
integer(bit_kind), intent(in) :: det_in (N_int,2,sze)
complex*16 , intent(in) :: coef_in(sze,N_st)
integer(bit_kind), intent(out) :: det_out (N_int,2,sze)
complex*16 , intent(out) :: coef_out(sze,N_st)
BEGIN_DOC
! Determinants are sorted according to their :c:func:`det_search_key`.
! Useful to accelerate the search of a random determinant in the wave
! function.
!
! /!\ The first dimension of coef_out and coef_in need to be psi_det_size
!
END_DOC
integer :: i,j,k
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: det_search_key
allocate ( iorder(Ndet), bit_tmp(Ndet) )
do i=1,Ndet
iorder(i) = i
!$DIR FORCEINLINE
bit_tmp(i) = det_search_key(det_in(1,1,i),N_int)
enddo
call i8sort(bit_tmp,iorder,Ndet)
!DIR$ IVDEP
do i=1,Ndet
do j=1,N_int
det_out(j,1,i) = det_in(j,1,iorder(i))
det_out(j,2,i) = det_in(j,2,iorder(i))
enddo
do k=1,N_st
coef_out(i,k) = coef_in(iorder(i),k)
enddo
enddo
deallocate(iorder, bit_tmp)
end
! TODO:complex? only keep abs max/min? real max/min?
! BEGIN_PROVIDER [ double precision, psi_coef_max, (N_states) ]
!&BEGIN_PROVIDER [ double precision, psi_coef_min, (N_states) ]
!&BEGIN_PROVIDER [ double precision, abs_psi_coef_max, (N_states) ]
!&BEGIN_PROVIDER [ double precision, abs_psi_coef_min, (N_states) ]
! implicit none
! BEGIN_DOC
! ! Max and min values of the coefficients
! END_DOC
! integer :: i
! do i=1,N_states
! psi_coef_min(i) = minval(psi_coef(:,i))
! psi_coef_max(i) = maxval(psi_coef(:,i))
! abs_psi_coef_min(i) = minval( dabs(psi_coef(:,i)) )
! abs_psi_coef_max(i) = maxval( dabs(psi_coef(:,i)) )
! call write_double(6,psi_coef_max(i), 'Max coef')
! call write_double(6,psi_coef_min(i), 'Min coef')
! call write_double(6,abs_psi_coef_max(i), 'Max abs coef')
! call write_double(6,abs_psi_coef_min(i), 'Min abs coef')
! enddo
!
!END_PROVIDER
!==============================================================================!
! !
! Read/write routines !
! !
!==============================================================================!
subroutine save_wavefunction_general_complex(ndet,nstates,psidet,dim_psicoef,psicoef)
implicit none
BEGIN_DOC
! Save the wave function into the |EZFIO| file
END_DOC
use bitmasks
include 'constants.include.F'
integer, intent(in) :: ndet,nstates,dim_psicoef
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
complex*16, intent(in) :: psicoef(dim_psicoef,nstates)
integer*8, allocatable :: psi_det_save(:,:,:)
complex*16, allocatable :: psi_coef_save(:,:)
double precision :: accu_norm
integer :: i,j,k, ndet_qp_edit
if (mpi_master) then
ndet_qp_edit = min(ndet,N_det_qp_edit)
call ezfio_set_determinants_N_int(N_int)
call ezfio_set_determinants_bit_kind(bit_kind)
call ezfio_set_determinants_N_det(ndet)
call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
call ezfio_set_determinants_n_states(nstates)
call ezfio_set_determinants_mo_label(mo_label)
allocate (psi_det_save(N_int,2,ndet))
do i=1,ndet
do j=1,2
do k=1,N_int
psi_det_save(k,j,i) = transfer(psidet(k,j,i),1_8)
enddo
enddo
enddo
call ezfio_set_determinants_psi_det(psi_det_save)
call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
deallocate (psi_det_save)
allocate (psi_coef_save(ndet,nstates))
do k=1,nstates
do i=1,ndet
psi_coef_save(i,k) = psicoef(i,k)
enddo
call normalize_complex(psi_coef_save(1,k),ndet)
enddo
call ezfio_set_determinants_psi_coef_complex(psi_coef_save)
deallocate (psi_coef_save)
allocate (psi_coef_save(ndet_qp_edit,nstates))
do k=1,nstates
do i=1,ndet_qp_edit
psi_coef_save(i,k) = psicoef(i,k)
enddo
call normalize_complex(psi_coef_save(1,k),ndet_qp_edit)
enddo
call ezfio_set_determinants_psi_coef_complex_qp_edit(psi_coef_save)
deallocate (psi_coef_save)
call write_int(6,ndet,'Saved determinants')
endif
end
subroutine save_wavefunction_specified_complex(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
implicit none
BEGIN_DOC
! Save the wave function into the |EZFIO| file
END_DOC
use bitmasks
integer, intent(in) :: ndet,nstates
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
complex*16, intent(in) :: psicoef(ndet,nstates)
integer, intent(in) :: index_det_save(ndet)
integer, intent(in) :: ndetsave
integer*8, allocatable :: psi_det_save(:,:,:)
complex*16, allocatable :: psi_coef_save(:,:)
integer*8 :: det_8(100)
integer(bit_kind) :: det_bk((100*8)/bit_kind)
integer :: N_int2
equivalence (det_8, det_bk)
integer :: i,j,k, ndet_qp_edit
if (mpi_master) then
ndet_qp_edit = min(ndetsave,N_det_qp_edit)
call ezfio_set_determinants_N_int(N_int)
call ezfio_set_determinants_bit_kind(bit_kind)
call ezfio_set_determinants_N_det(ndetsave)
call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
call ezfio_set_determinants_n_states(nstates)
call ezfio_set_determinants_mo_label(mo_label)
N_int2 = (N_int*bit_kind)/8
allocate (psi_det_save(N_int2,2,ndetsave))
do i=1,ndetsave
do k=1,N_int
det_bk(k) = psidet(k,1,index_det_save(i))
enddo
do k=1,N_int2
psi_det_save(k,1,i) = det_8(k)
enddo
do k=1,N_int
det_bk(k) = psidet(k,2,index_det_save(i))
enddo
do k=1,N_int2
psi_det_save(k,2,i) = det_8(k)
enddo
enddo
call ezfio_set_determinants_psi_det(psi_det_save)
call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
deallocate (psi_det_save)
allocate (psi_coef_save(ndetsave,nstates))
double precision :: accu_norm(nstates)
accu_norm = 0.d0
do k=1,nstates
do i=1,ndetsave
accu_norm(k) = accu_norm(k) + cdabs(psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k))
psi_coef_save(i,k) = psicoef(index_det_save(i),k)
enddo
enddo
do k = 1, nstates
accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
enddo
do k=1,nstates
do i=1,ndetsave
psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
enddo
enddo
call ezfio_set_determinants_psi_coef_complex(psi_coef_save)
deallocate (psi_coef_save)
allocate (psi_coef_save(ndet_qp_edit,nstates))
accu_norm = 0.d0
do k=1,nstates
do i=1,ndet_qp_edit
accu_norm(k) = accu_norm(k) + cdabs(psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k))
psi_coef_save(i,k) = psicoef(index_det_save(i),k)
enddo
enddo
do k = 1, nstates
accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
enddo
do k=1,nstates
do i=1,ndet_qp_edit
psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
enddo
enddo
!TODO: should this be psi_coef_complex_qp_edit?
call ezfio_set_determinants_psi_coef_complex(psi_coef_save)
deallocate (psi_coef_save)
call write_int(6,ndet,'Saved determinants')
endif
end

1
src/utils/sort.irp.f
View File

@ -346,6 +346,7 @@ SUBST [ X, type ]
i ; integer ;;
i8; integer*8 ;;
i2; integer*2 ;;
cd; complex*16 ;;
END_TEMPLATE

65
src/utils/util.irp.f
View File

@ -317,6 +317,35 @@ double precision function u_dot_v(u,v,sze)
end
complex*16 function u_dot_v_complex(u,v,sze)
implicit none
BEGIN_DOC
! Compute u^H . v
END_DOC
integer, intent(in) :: sze
complex*16, intent(in) :: u(sze),v(sze)
complex*16, external :: zdotc
!DIR$ FORCEINLINE
u_dot_v_complex = zdotc(sze,u,1,v,1)
end
complex*16 function u_dot_v_complex_noconj(u,v,sze)
implicit none
BEGIN_DOC
! Compute u^T . v (don't take complex conjugate of elements of u)
! use this if u is already stored as <u| (rather than as |u>)
END_DOC
integer, intent(in) :: sze
complex*16, intent(in) :: u(sze),v(sze)
complex*16, external :: zdotu
!DIR$ FORCEINLINE
u_dot_v_complex_noconj = zdotu(sze,u,1,v,1)
end
double precision function u_dot_u(u,sze)
implicit none
BEGIN_DOC
@ -331,6 +360,20 @@ double precision function u_dot_u(u,sze)
end
double precision function u_dot_u_complex(u,sze)
implicit none
BEGIN_DOC
! Compute <u|u>
END_DOC
integer, intent(in) :: sze
complex*16, intent(in) :: u(sze)
complex*16, external :: zdotc
!DIR$ FORCEINLINE
u_dot_u_complex = real(zdotc(sze,u,1,u,1))
end
subroutine normalize(u,sze)
implicit none
BEGIN_DOC
@ -353,6 +396,28 @@ subroutine normalize(u,sze)
endif
end
subroutine normalize_complex(u,sze)
implicit none
BEGIN_DOC
! Normalizes vector u
END_DOC
integer, intent(in) :: sze
complex*16, intent(inout):: u(sze)
double precision :: d
double precision, external :: dznrm2
integer :: i
!DIR$ FORCEINLINE
d = dznrm2(sze,u,1)
if (d /= 0.d0) then
d = 1.d0/d
endif
if (d /= 1.d0) then
!DIR$ FORCEINLINE
call zdscal(sze,d,u,1)
endif
end
double precision function approx_dble(a,n)
implicit none
integer, intent(in) :: n

7
src/utils_complex/qp2-pbc-diff.txt
View File

@ -9,7 +9,12 @@ determinants:
use symmetry rules to simplify?
should this be general, or should we only allow singles that conserve momentum?
density_matrix
...
determinants
ezfio_set_determinants_psi_coef_complex_qp_edit? (need ocaml?)
psi_coef_{max,min}?
save_wavefunction_specified{,_complex} qp_edit save?
diag_h_mat_elem for complex
DONE
create_excitations