mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-26 15:12:14 +02:00
Merge branch 'master' of github.com:TApplencourt/quantum_package
This commit is contained in:
Thomas Applencourt
commit
02cfbc8a8d
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@ -128,6 +128,10 @@ Documentation
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|||
Subroutine to print the content of a determinant in '+-' notation and
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hexadecimal representation.
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`debug_spindet <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L155>`_
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Subroutine to print the content of a determinant in '+-' notation and
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||||
hexadecimal representation.
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||||
|
||||
`list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L29>`_
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Returns the physical string "string(N_int,2)" from the array of
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occupations "list(N_int*bit_kind_size,2)
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|
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@ -135,5 +139,8 @@ Documentation
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`print_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L138>`_
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Subroutine to print the content of a determinant using the '+-' notation
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`print_spindet <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L171>`_
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Subroutine to print the content of a determinant using the '+-' notation
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@ -126,7 +126,7 @@ subroutine debug_det(string,Nint)
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: string(Nint,2)
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character*(512) :: output(2)
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character*(2048) :: output(2)
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call bitstring_to_hexa( output(1), string(1,1), Nint )
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call bitstring_to_hexa( output(2), string(1,2), Nint )
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print *, trim(output(1)) , '|', trim(output(2))
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@ -143,7 +143,7 @@ subroutine print_det(string,Nint)
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: string(Nint,2)
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character*(512) :: output(2)
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character*(2048) :: output(2)
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call bitstring_to_str( output(1), string(1,1), Nint )
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call bitstring_to_str( output(2), string(1,2), Nint )
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@ -151,3 +151,34 @@ subroutine print_det(string,Nint)
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print *, trim(output(2))
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end
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subroutine debug_spindet(string,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Subroutine to print the content of a determinant in '+-' notation and
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! hexadecimal representation.
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: string(Nint,2)
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character*(2048) :: output(1)
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call bitstring_to_hexa( output(1), string(1,1), Nint )
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print *, trim(output(1))
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call print_spindet(string,Nint)
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end
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subroutine print_spindet(string,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Subroutine to print the content of a determinant using the '+-' notation
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: string(Nint,2)
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character*(2048) :: output(1)
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call bitstring_to_str( output(1), string(1,1), Nint )
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print *, trim(output(1))
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end
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@ -1,6 +1,7 @@
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program full_ci
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implicit none
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integer :: i,k
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integer :: N_det_old
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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@ -9,6 +10,7 @@ program full_ci
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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character*(64) :: perturbation
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N_det_old = 0
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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if (N_det > n_det_max_cas_sd) then
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@ -29,6 +31,7 @@ program full_ci
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endif
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do while (N_det < n_det_max_cas_sd.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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N_det_old = N_det
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call H_apply_CAS_SD(pt2, norm_pert, H_pert_diag, N_st)
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PROVIDE psi_coef
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@ -53,10 +56,11 @@ program full_ci
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if (abort_all) then
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exit
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endif
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if (N_det == N_det_old) then
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exit
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endif
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enddo
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! Check that it is a CAS-SD
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logical :: in_cas
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integer :: exc_max, degree_min
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exc_max = 0
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print *, 'CAS determinants : ', N_det_generators
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@ -69,18 +73,4 @@ program full_ci
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print *, ''
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enddo
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print *, 'Max excitation degree in the CAS :', exc_max
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do i=1,N_det
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in_cas = .False.
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degree_min = 1000
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do k=1,N_det_generators
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call get_excitation_degree(psi_det_generators(1,1,k),psi_det(1,1,i),degree,N_int)
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degree_min = min(degree_min,degree)
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enddo
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if (degree_min > 2) then
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print *, 'Error : This is not a CAS-SD : '
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print *, 'Excited determinant:', degree_min
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call debug_det(psi_det(1,1,k),N_int)
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stop
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endif
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enddo
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end
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|
|
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@ -50,14 +50,30 @@ program full_ci
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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call ezfio_set_full_ci_energy(CI_energy)
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call ezfio_set_cas_sd_energy(CI_energy(1))
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if (abort_all) then
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exit
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endif
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enddo
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call diagonalize_CI
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|
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if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = 1.d0
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threshold_generators = 0.999d0
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call H_apply_CAS_SD_PT2(pt2, norm_pert, H_pert_diag, N_st)
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||||
|
||||
print *, 'Final step'
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||||
print *, 'N_det = ', N_det
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||||
print *, 'N_states = ', N_states
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||||
print *, 'PT2 = ', pt2
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||||
print *, 'E = ', CI_energy
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||||
print *, 'E+PT2 = ', CI_energy+pt2
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||||
print *, '-----'
|
||||
call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
|
||||
endif
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||||
|
||||
|
||||
! Check that it is a CAS-SD
|
||||
logical :: in_cas
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||||
integer :: exc_max, degree_min
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||||
exc_max = 0
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||||
print *, 'CAS determinants : ', N_det_cas
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||||
|
|
@ -70,18 +86,4 @@ program full_ci
|
|||
print *, ''
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||||
enddo
|
||||
print *, 'Max excitation degree in the CAS :', exc_max
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||||
do i=1,N_det
|
||||
in_cas = .False.
|
||||
degree_min = 1000
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||||
do k=1,N_det_cas
|
||||
call get_excitation_degree(psi_cas(1,1,k),psi_det(1,1,i),degree,N_int)
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||||
degree_min = min(degree_min,degree)
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||||
enddo
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||||
if (degree_min > 2) then
|
||||
print *, 'Error : This is not a CAS-SD : '
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||||
print *, 'Excited determinant:', degree_min
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||||
call debug_det(psi_det(1,1,k),N_int)
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||||
stop
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||||
endif
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||||
enddo
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||||
end
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||||
|
|
|
|||
|
|
@ -100,4 +100,4 @@ size: (determinants_det_num)
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|||
[expected_s2]
|
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interface: OCaml
|
||||
doc: expcted_s2
|
||||
type: double precision
|
||||
type: double precision
|
||||
|
|
|
|||
|
|
@ -53,13 +53,17 @@ subroutine resize_H_apply_buffer(new_size,iproc)
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|||
double precision, pointer :: buffer_e2(:,:)
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integer :: i,j,k
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||||
integer :: Ndet
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||||
|
||||
BEGIN_DOC
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||||
! Resizes the H_apply buffer of proc iproc. The buffer lock should
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! be set before calling this function.
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END_DOC
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PROVIDE H_apply_buffer_allocated
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|
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ASSERT (new_size > 0)
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ASSERT (iproc >= 0)
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ASSERT (iproc < nproc)
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call omp_set_lock(H_apply_buffer_lock(1,iproc))
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allocate ( buffer_det(N_int,2,new_size), &
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buffer_coef(new_size,N_states), &
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buffer_e2(new_size,N_states) )
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|
|
@ -93,7 +97,6 @@ subroutine resize_H_apply_buffer(new_size,iproc)
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H_apply_buffer(iproc)%sze = new_size
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H_apply_buffer(iproc)%N_det = min(new_size,H_apply_buffer(iproc)%N_det)
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call omp_unset_lock(H_apply_buffer_lock(1,iproc))
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||||
end
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@ -101,8 +104,7 @@ subroutine copy_H_apply_buffer_to_wf
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use omp_lib
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||||
implicit none
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||||
BEGIN_DOC
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||||
! Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
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||||
! after calling this function.
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||||
! Copies the H_apply buffer to psi_coef.
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! After calling this subroutine, N_det, psi_det and psi_coef need to be touched
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END_DOC
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integer(bit_kind), allocatable :: buffer_det(:,:,:)
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|
@ -181,42 +183,76 @@ subroutine copy_H_apply_buffer_to_wf
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call normalize(psi_coef,N_det)
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SOFT_TOUCH N_det psi_det psi_coef
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|
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call debug_unicity_of_determinants
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||||
logical :: found_duplicates
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call remove_duplicates_in_psi_det(found_duplicates)
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end
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subroutine debug_unicity_of_determinants
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subroutine remove_duplicates_in_psi_det(found_duplicates)
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implicit none
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||||
logical, intent(out) :: found_duplicates
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BEGIN_DOC
|
||||
! This subroutine checks that there are no repetitions in the wave function
|
||||
! Removes duplicate determinants in the wave function.
|
||||
END_DOC
|
||||
logical :: same, failed
|
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integer :: i,k
|
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print *, "======= DEBUG UNICITY ========="
|
||||
failed = .False.
|
||||
do i=2,N_det
|
||||
same = .True.
|
||||
do k=1,N_int
|
||||
if ( psi_det_sorted_bit(k,1,i) /= psi_det_sorted_bit(k,1,i-1) ) then
|
||||
same = .False.
|
||||
exit
|
||||
integer :: i,j,k
|
||||
integer(bit_kind), allocatable :: bit_tmp(:)
|
||||
logical,allocatable :: duplicate(:)
|
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|
||||
allocate (duplicate(N_det), bit_tmp(N_det))
|
||||
|
||||
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
|
||||
|
||||
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 += 1
|
||||
cycle
|
||||
endif
|
||||
if ( psi_det_sorted_bit(k,2,i) /= psi_det_sorted_bit(k,2,i-1) ) then
|
||||
same = .False.
|
||||
duplicate(j) = .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
|
||||
duplicate(j) = .False.
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
j += 1
|
||||
if (j > N_det) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (same) then
|
||||
failed = .True.
|
||||
call debug_det(psi_det_sorted_bit(1,1,i))
|
||||
enddo
|
||||
|
||||
found_duplicates = .False.
|
||||
do i=1,N_det
|
||||
if (duplicate(i)) then
|
||||
found_duplicates = .True.
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
|
||||
if (failed) then
|
||||
print *, '======= Determinants not unique : Failed ! ========='
|
||||
stop
|
||||
else
|
||||
print *, '======= Determinants are unique : OK ! ========='
|
||||
if (found_duplicates) then
|
||||
call write_bool(output_determinants,found_duplicates,'Found duplicate determinants')
|
||||
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,:)
|
||||
endif
|
||||
enddo
|
||||
N_det = k
|
||||
TOUCH N_det psi_det psi_coef
|
||||
endif
|
||||
deallocate (duplicate,bit_tmp)
|
||||
end
|
||||
|
||||
subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
|
||||
|
|
@ -231,11 +267,11 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
|
|||
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
|
||||
call omp_set_lock(H_apply_buffer_lock(1,iproc))
|
||||
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)
|
||||
|
|
@ -250,7 +286,7 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
|
|||
enddo
|
||||
do j=1,N_states
|
||||
do i=1,N_selected
|
||||
H_apply_buffer(iproc)%coef(i,j) = 0.d0
|
||||
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
|
||||
|
|
|
|||
|
|
@ -40,15 +40,11 @@ Documentation
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L100>`_
|
||||
Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
|
||||
after calling this function.
|
||||
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L103>`_
|
||||
Copies the H_apply buffer to psi_coef.
|
||||
After calling this subroutine, N_det, psi_det and psi_coef need to be touched
|
||||
|
||||
`debug_unicity_of_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L187>`_
|
||||
This subroutine checks that there are no repetitions in the wave function
|
||||
|
||||
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L222>`_
|
||||
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L258>`_
|
||||
Fill the H_apply buffer with determiants for CISD
|
||||
|
||||
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L15>`_
|
||||
|
|
@ -59,8 +55,12 @@ Documentation
|
|||
Buffer of determinants/coefficients/perturbative energy for H_apply.
|
||||
Uninitialized. Filled by H_apply subroutines.
|
||||
|
||||
`remove_duplicates_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L190>`_
|
||||
Removes duplicate determinants in the wave function.
|
||||
|
||||
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L48>`_
|
||||
Undocumented
|
||||
Resizes the H_apply buffer of proc iproc. The buffer lock should
|
||||
be set before calling this function.
|
||||
|
||||
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/SC2.irp.f#L1>`_
|
||||
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
|
||||
|
|
@ -187,10 +187,10 @@ Documentation
|
|||
`det_svd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/det_svd.irp.f#L1>`_
|
||||
Computes the SVD of the Alpha x Beta determinant coefficient matrix
|
||||
|
||||
`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L426>`_
|
||||
`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L423>`_
|
||||
Returns a determinant with only the 3 highest electrons
|
||||
|
||||
`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L391>`_
|
||||
`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L388>`_
|
||||
Returns an integer*8 as :
|
||||
.br
|
||||
|_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
|
||||
|
|
@ -207,26 +207,26 @@ Documentation
|
|||
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
|
||||
Number of determinants in the wave function
|
||||
|
||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L276>`_
|
||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L273>`_
|
||||
Contribution of determinants to the state-averaged density
|
||||
|
||||
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L306>`_
|
||||
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L303>`_
|
||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
|
||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L230>`_
|
||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L227>`_
|
||||
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
||||
is empty
|
||||
|
||||
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L305>`_
|
||||
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
|
||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
|
||||
`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L453>`_
|
||||
`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L450>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L336>`_
|
||||
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L333>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
They are sorted by determinants interpreted as integers. Useful
|
||||
to accelerate the search of a random determinant in the wave
|
||||
|
|
@ -239,46 +239,46 @@ Documentation
|
|||
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L47>`_
|
||||
Size of the psi_det/psi_coef arrays
|
||||
|
||||
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L304>`_
|
||||
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L301>`_
|
||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
|
||||
`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L452>`_
|
||||
`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L449>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L335>`_
|
||||
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L332>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
They are sorted by determinants interpreted as integers. Useful
|
||||
to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L454>`_
|
||||
`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L451>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L583>`_
|
||||
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L580>`_
|
||||
Reads the determinants from the EZFIO file
|
||||
|
||||
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L630>`_
|
||||
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L627>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L649>`_
|
||||
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L646>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L640>`_
|
||||
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L637>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L474>`_
|
||||
`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L471>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L349>`_
|
||||
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L346>`_
|
||||
Determinants are sorted are sorted according to their det_search_key.
|
||||
Useful to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
|
@ -316,7 +316,7 @@ Documentation
|
|||
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L1>`_
|
||||
Diagonalization algorithm (Davidson or Lapack)
|
||||
|
||||
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L96>`_
|
||||
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L100>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
|
@ -345,7 +345,7 @@ Documentation
|
|||
`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L1>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L59>`_
|
||||
`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L73>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
|
@ -532,7 +532,7 @@ Documentation
|
|||
`save_dets_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_for_qmcchem.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_for_qmcchem.irp.f#L48>`_
|
||||
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_for_qmcchem.irp.f#L46>`_
|
||||
Undocumented
|
||||
|
||||
`save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_natorb.irp.f#L1>`_
|
||||
|
|
@ -623,61 +623,49 @@ Documentation
|
|||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1131>`_
|
||||
Number of integers to represent the connections between determinants
|
||||
|
||||
`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L473>`_
|
||||
`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L483>`_
|
||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
|
||||
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L528>`_
|
||||
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L538>`_
|
||||
Create a wave function from all possible alpha x beta determinants
|
||||
|
||||
`get_index_in_psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L131>`_
|
||||
`get_index_in_psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L139>`_
|
||||
Returns the index of the determinant in the ``psi_det_alpha_unique`` array
|
||||
|
||||
`get_index_in_psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L212>`_
|
||||
`get_index_in_psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L221>`_
|
||||
Returns the index of the determinant in the ``psi_det_beta_unique`` array
|
||||
|
||||
`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L54>`_
|
||||
Unique alpha determinants
|
||||
|
||||
`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L91>`_
|
||||
Unique beta determinants
|
||||
|
||||
`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L25>`_
|
||||
List of alpha determinants of psi_det
|
||||
|
||||
`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L53>`_
|
||||
Unique alpha determinants
|
||||
|
||||
`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L39>`_
|
||||
List of beta determinants of psi_det
|
||||
|
||||
`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L90>`_
|
||||
Unique beta determinants
|
||||
|
||||
`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L568>`_
|
||||
`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L578>`_
|
||||
SVD wave function
|
||||
|
||||
`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L569>`_
|
||||
`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L579>`_
|
||||
SVD wave function
|
||||
|
||||
`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L570>`_
|
||||
`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L580>`_
|
||||
SVD wave function
|
||||
|
||||
`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L457>`_
|
||||
`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L467>`_
|
||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
|
||||
`psi_svd_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L398>`_
|
||||
`psi_svd_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L407>`_
|
||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
|
||||
`psi_svd_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L397>`_
|
||||
`psi_svd_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L406>`_
|
||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
|
||||
`psi_svd_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L396>`_
|
||||
`psi_svd_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L405>`_
|
||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
|
||||
`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L9>`_
|
||||
Return an integer*8 corresponding to a determinant index for searching
|
||||
|
||||
`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L294>`_
|
||||
`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L303>`_
|
||||
Undocumented
|
||||
|
||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/truncate_wf.irp.f#L1>`_
|
||||
|
|
|
|||
|
|
@ -147,9 +147,7 @@ END_PROVIDER
|
|||
!$DIR FORCEINLINE
|
||||
bit_tmp(i) = occ_pattern_search_key(psi_occ_pattern(1,1,i),N_int)
|
||||
enddo
|
||||
print*,'passed 1'
|
||||
call i8sort(bit_tmp,iorder,N_det)
|
||||
print*,'passed 2'
|
||||
!DIR$ IVDEP
|
||||
do i=1,N_det
|
||||
do k=1,N_int
|
||||
|
|
@ -189,7 +187,6 @@ END_PROVIDER
|
|||
endif
|
||||
enddo
|
||||
enddo
|
||||
print*,'passed 3'
|
||||
|
||||
N_occ_pattern=0
|
||||
do i=1,N_det
|
||||
|
|
|
|||
|
|
@ -66,28 +66,32 @@ END_PROVIDER
|
|||
enddo
|
||||
integer :: i_state
|
||||
double precision :: s2
|
||||
i_state = 0
|
||||
do j=1,N_det
|
||||
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||
if(dabs(s2-expected_s2).le.0.3d0)then
|
||||
i_state += 1
|
||||
do i=1,N_det
|
||||
CI_eigenvectors(i,i_state) = eigenvectors(i,j)
|
||||
enddo
|
||||
CI_electronic_energy(i_state) = eigenvalues(j)
|
||||
CI_eigenvectors_s2(i_state) = s2
|
||||
endif
|
||||
if (i_state.ge.N_states_diag) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
! if(i_state < min(N_states_diag,N_det))then
|
||||
! print *, 'pb with the number of states'
|
||||
! print *, 'i_state = ',i_state
|
||||
! print *, 'N_states_diag ',N_states_diag
|
||||
! print *,'stopping ...'
|
||||
! stop
|
||||
! endif
|
||||
if (s2_eig) then
|
||||
i_state = 0
|
||||
do j=1,N_det
|
||||
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||
if(dabs(s2-expected_s2).le.0.3d0)then
|
||||
i_state += 1
|
||||
do i=1,N_det
|
||||
CI_eigenvectors(i,i_state) = eigenvectors(i,j)
|
||||
enddo
|
||||
CI_electronic_energy(i_state) = eigenvalues(j)
|
||||
CI_eigenvectors_s2(i_state) = s2
|
||||
endif
|
||||
if (i_state.ge.N_states_diag) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
else
|
||||
do j=1,N_states_diag
|
||||
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||
do i=1,N_det
|
||||
CI_eigenvectors(i,j) = eigenvectors(i,j)
|
||||
enddo
|
||||
CI_electronic_energy(j) = eigenvalues(j)
|
||||
CI_eigenvectors_s2(j) = s2
|
||||
enddo
|
||||
endif
|
||||
deallocate(eigenvectors,eigenvalues)
|
||||
endif
|
||||
|
||||
|
|
|
|||
|
|
@ -32,25 +32,39 @@
|
|||
integer :: i_state
|
||||
double precision :: s2
|
||||
i_state = 0
|
||||
do j=1,N_det
|
||||
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||
if(dabs(s2-expected_s2).le.0.3d0)then
|
||||
print*,'j = ',j
|
||||
print*,'e = ',eigenvalues(j)
|
||||
print*,'c = ',dabs(eigenvectors(1,j))
|
||||
if(dabs(eigenvectors(1,j)).gt.0.9d0)then
|
||||
i_state += 1
|
||||
do i=1,N_det
|
||||
CI_eigenvectors_mono(i,i_state) = eigenvectors(i,j)
|
||||
enddo
|
||||
CI_electronic_energy_mono(i_state) = eigenvalues(j)
|
||||
CI_eigenvectors_s2_mono(i_state) = s2
|
||||
endif
|
||||
endif
|
||||
if (i_state.ge.N_states_diag) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (s2_eig) then
|
||||
do j=1,N_det
|
||||
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||
if(dabs(s2-expected_s2).le.0.3d0)then
|
||||
print*,'j = ',j
|
||||
print*,'e = ',eigenvalues(j)
|
||||
print*,'c = ',dabs(eigenvectors(1,j))
|
||||
if(dabs(eigenvectors(1,j)).gt.0.9d0)then
|
||||
i_state += 1
|
||||
do i=1,N_det
|
||||
CI_eigenvectors_mono(i,i_state) = eigenvectors(i,j)
|
||||
enddo
|
||||
CI_electronic_energy_mono(i_state) = eigenvalues(j)
|
||||
CI_eigenvectors_s2_mono(i_state) = s2
|
||||
endif
|
||||
endif
|
||||
if (i_state.ge.N_states_diag) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
else
|
||||
do j=1,N_states_diag
|
||||
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||
if(dabs(eigenvectors(1,j)).gt.0.9d0)then
|
||||
i_state += 1
|
||||
do i=1,N_det
|
||||
CI_eigenvectors_mono(i,i_state) = eigenvectors(i,j)
|
||||
enddo
|
||||
CI_electronic_energy_mono(i_state) = eigenvalues(j)
|
||||
CI_eigenvectors_s2_mono(i_state) = s2
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
deallocate(eigenvectors,eigenvalues)
|
||||
endif
|
||||
|
||||
|
|
|
|||
|
|
@ -88,19 +88,19 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
|
|||
double precision, intent(out) :: s2
|
||||
integer :: i,j,l
|
||||
double precision :: s2_tmp
|
||||
s2 = S_z2_Sz
|
||||
s2 = 0.d0
|
||||
!$OMP PARALLEL DO DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,j,s2_tmp) SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int) &
|
||||
!$OMP REDUCTION(+:s2) SCHEDULE(dynamic)
|
||||
do i = 1, n
|
||||
do i=1,n
|
||||
call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),s2_tmp,N_int)
|
||||
! print*,'s2_tmp = ',s2_tmp
|
||||
do j = 1, n
|
||||
call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),s2_tmp,N_int)
|
||||
if (s2_tmp == 0.d0) cycle
|
||||
s2 += psi_coefs_tmp(i)*psi_coefs_tmp(j)*s2_tmp
|
||||
enddo
|
||||
s2 += psi_coefs_tmp(i)*psi_coefs_tmp(i)*s2_tmp
|
||||
do j=i+1,n
|
||||
call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),s2_tmp,N_int)
|
||||
s2 += (psi_coefs_tmp(i)+psi_coefs_tmp(i))*psi_coefs_tmp(j)*s2_tmp
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
s2 += S_z2_Sz
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -7,8 +7,6 @@ subroutine save_dets_qmcchem
|
|||
integer, allocatable :: occ(:,:,:), occ_tmp(:,:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: occ, occ_tmp
|
||||
|
||||
read_wf = .True.
|
||||
TOUCH read_wf
|
||||
call ezfio_set_determinants_det_num(N_det)
|
||||
call ezfio_set_determinants_det_coef(psi_coef_sorted(1,1))
|
||||
|
||||
|
|
@ -46,6 +44,8 @@ subroutine save_dets_qmcchem
|
|||
end
|
||||
|
||||
program save_for_qmc
|
||||
call save_dets_qmcchem
|
||||
read_wf = .True.
|
||||
TOUCH read_wf
|
||||
! call save_dets_qmcchem
|
||||
call write_spindeterminants
|
||||
end
|
||||
|
|
|
|||
|
|
@ -50,80 +50,88 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ]
|
|||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha_unique, (N_int,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ integer, N_det_alpha_unique ]
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_$alpha_unique, (N_int,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ integer, N_det_$alpha_unique ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Unique alpha determinants
|
||||
! Unique $alpha determinants
|
||||
END_DOC
|
||||
|
||||
integer :: i,k
|
||||
integer :: i,j,k
|
||||
integer, allocatable :: iorder(:)
|
||||
integer*8, allocatable :: bit_tmp(:)
|
||||
integer*8 :: last_key
|
||||
integer*8, external :: spin_det_search_key
|
||||
logical,allocatable :: duplicate(:)
|
||||
|
||||
allocate ( iorder(N_det), bit_tmp(N_det))
|
||||
allocate ( iorder(N_det), bit_tmp(N_det), duplicate(N_det) )
|
||||
|
||||
do i=1,N_det
|
||||
iorder(i) = i
|
||||
bit_tmp(i) = spin_det_search_key(psi_det_alpha(1,i),N_int)
|
||||
bit_tmp(i) = spin_det_search_key(psi_det_$alpha(1,i),N_int)
|
||||
enddo
|
||||
|
||||
call i8sort(bit_tmp,iorder,N_det)
|
||||
|
||||
N_det_alpha_unique = 0
|
||||
N_det_$alpha_unique = 0
|
||||
last_key = 0_8
|
||||
do i=1,N_det
|
||||
if (bit_tmp(i) /= last_key) then
|
||||
last_key = bit_tmp(i)
|
||||
N_det_alpha_unique += 1
|
||||
do k=1,N_int
|
||||
psi_det_alpha_unique(k,N_det_alpha_unique) = psi_det_alpha(k,iorder(i))
|
||||
enddo
|
||||
last_key = bit_tmp(i)
|
||||
N_det_$alpha_unique += 1
|
||||
do k=1,N_int
|
||||
psi_det_$alpha_unique(k,N_det_$alpha_unique) = psi_det_$alpha(k,iorder(i))
|
||||
enddo
|
||||
duplicate(i) = .False.
|
||||
enddo
|
||||
|
||||
j=1
|
||||
do i=1,N_det_$alpha_unique-1
|
||||
if (duplicate(i)) then
|
||||
cycle
|
||||
endif
|
||||
j = i+1
|
||||
do while (bit_tmp(j)==bit_tmp(i))
|
||||
if (duplicate(j)) then
|
||||
j += 1
|
||||
cycle
|
||||
endif
|
||||
duplicate(j) = .True.
|
||||
do k=1,N_int
|
||||
if (psi_det_$alpha_unique(k,i) /= psi_det_$alpha_unique(k,j)) then
|
||||
duplicate(j) = .False.
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
j+=1
|
||||
if (j > N_det_$alpha_unique) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
j=1
|
||||
do i=2,N_det_$alpha_unique
|
||||
if (duplicate(i)) then
|
||||
cycle
|
||||
else
|
||||
j += 1
|
||||
psi_det_$alpha_unique(:,j) = psi_det_$alpha_unique(:,i)
|
||||
endif
|
||||
enddo
|
||||
N_det_$alpha_unique = j
|
||||
|
||||
deallocate (iorder, bit_tmp)
|
||||
deallocate (iorder, bit_tmp, duplicate)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta_unique, (N_int,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ integer, N_det_beta_unique ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Unique beta determinants
|
||||
END_DOC
|
||||
SUBST [ alpha ]
|
||||
|
||||
integer :: i,k
|
||||
integer, allocatable :: iorder(:)
|
||||
integer*8, allocatable :: bit_tmp(:)
|
||||
integer*8 :: last_key
|
||||
integer*8, external :: spin_det_search_key
|
||||
|
||||
allocate ( iorder(N_det), bit_tmp(N_det))
|
||||
|
||||
do i=1,N_det
|
||||
iorder(i) = i
|
||||
bit_tmp(i) = spin_det_search_key(psi_det_beta(1,i),N_int)
|
||||
enddo
|
||||
|
||||
call i8sort(bit_tmp,iorder,N_det)
|
||||
|
||||
N_det_beta_unique = 0
|
||||
last_key = 0_8
|
||||
do i=1,N_det
|
||||
if (bit_tmp(i) /= last_key) then
|
||||
last_key = bit_tmp(i)
|
||||
N_det_beta_unique += 1
|
||||
do k=1,N_int
|
||||
psi_det_beta_unique(k,N_det_beta_unique) = psi_det_beta(k,iorder(i))
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
deallocate (iorder, bit_tmp)
|
||||
END_PROVIDER
|
||||
alpha ;;
|
||||
beta ;;
|
||||
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
|
||||
|
|
@ -150,6 +158,7 @@ integer function get_index_in_psi_det_alpha_unique(key,Nint)
|
|||
|
||||
!DIR$ FORCEINLINE
|
||||
det_ref = spin_det_search_key(key,Nint)
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
det_search = spin_det_search_key(psi_det_alpha_unique(1,1),Nint)
|
||||
|
||||
|
|
@ -439,6 +448,7 @@ BEGIN_PROVIDER [ double precision, psi_svd_matrix_values, (N_det,N_states) ]
|
|||
do k=1,N_det
|
||||
i = get_index_in_psi_det_alpha_unique(psi_det(1,1,k),N_int)
|
||||
j = get_index_in_psi_det_beta_unique (psi_det(1,2,k),N_int)
|
||||
|
||||
do l=1,N_states
|
||||
psi_svd_matrix_values(k,l) = psi_coef(k,l)
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -51,7 +51,7 @@ Documentation
|
|||
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L78>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L132>`_
|
||||
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L144>`_
|
||||
N_states lowest eigenvalues of the dressed CI matrix
|
||||
|
||||
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L43>`_
|
||||
|
|
@ -60,7 +60,7 @@ Documentation
|
|||
`delta_ij_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L34>`_
|
||||
Dressing matrix in SD basis
|
||||
|
||||
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L147>`_
|
||||
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L159>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
|
|
|||
|
|
@ -110,20 +110,32 @@ END_PROVIDER
|
|||
integer :: i_state
|
||||
double precision :: s2
|
||||
i_state = 0
|
||||
do j=1,N_det
|
||||
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||
if(dabs(s2-expected_s2).le.0.3d0)then
|
||||
i_state += 1
|
||||
do i=1,N_det
|
||||
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
|
||||
enddo
|
||||
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
|
||||
CI_eigenvectors_s2_dressed(i_state) = s2
|
||||
endif
|
||||
if (i_state.ge.N_states_diag) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (s2_eig) then
|
||||
do j=1,N_det
|
||||
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||
if(dabs(s2-expected_s2).le.0.3d0)then
|
||||
i_state += 1
|
||||
do i=1,N_det
|
||||
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
|
||||
enddo
|
||||
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
|
||||
CI_eigenvectors_s2_dressed(i_state) = s2
|
||||
endif
|
||||
if (i_state.ge.N_states_diag) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
else
|
||||
do j=1,N_states_diag
|
||||
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||
i_state += 1
|
||||
do i=1,N_det
|
||||
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
|
||||
enddo
|
||||
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
|
||||
CI_eigenvectors_s2_dressed(i_state) = s2
|
||||
enddo
|
||||
endif
|
||||
deallocate(eigenvectors,eigenvalues)
|
||||
endif
|
||||
|
||||
|
|
|
|||
6
src/MonoInts/EZFIO.cfg
Normal file
6
src/MonoInts/EZFIO.cfg
Normal file
|
|
@ -0,0 +1,6 @@
|
|||
[do_pseudo]
|
||||
type: logical
|
||||
doc: Using pseudo potential integral of not
|
||||
interface: input
|
||||
default: False
|
||||
|
||||
|
|
@ -10,7 +10,7 @@
|
|||
integer :: i,j,k,l,n_pt_in,m
|
||||
double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
|
||||
|
||||
if (do_pseudo.eqv..TRUE.) then
|
||||
if (do_pseudo) then
|
||||
ao_nucl_elec_integral = ao_nucl_elec_integral_pseudo
|
||||
else
|
||||
ao_nucl_elec_integral = 0.d0
|
||||
|
|
|
|||
|
|
@ -19,6 +19,7 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
|
|||
ASSERT (Nint > 0)
|
||||
ASSERT (N_int == N_int)
|
||||
ASSERT (N_selected >= 0)
|
||||
call omp_set_lock(H_apply_buffer_lock(1,iproc))
|
||||
smax = selection_criterion
|
||||
smin = selection_criterion_min
|
||||
new_size = H_apply_buffer(iproc)%N_det + n_selected
|
||||
|
|
@ -26,7 +27,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
|
|||
if (new_size > h_apply_buffer(iproc)%sze) then
|
||||
call resize_h_apply_buffer(max(h_apply_buffer(iproc)%sze*2,new_size),iproc)
|
||||
endif
|
||||
call omp_set_lock(H_apply_buffer_lock(1,iproc))
|
||||
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)
|
||||
|
|
|
|||
|
|
@ -1,7 +1,15 @@
|
|||
!! Vps= <Phi_A|Vloc(C)+Cpp(C)| Phi_B>
|
||||
!! INFO : You can display equations using : http://www.codecogs.com/latex/eqneditor.php
|
||||
|
||||
!!
|
||||
!! {\tt Vps}(C) = \langle \Phi_A|{\tt Vloc}(C)+{\tt Vpp}(C)| \Phi_B \rangle
|
||||
!!
|
||||
!! with :
|
||||
!!
|
||||
!! {\tt Vloc}(C)=\sum_{k=1}^{\tt klocmax} v_k r_C^{n_k} \exp(-dz_k r_C^2) \\
|
||||
!!
|
||||
!! {\tt Vpp}(C)=\sum_{l=0}^{\tt lmax}\left( \sum_{k=1}^{\tt kmax} v_{kl}
|
||||
!! r_C^{n_{kl}} \exp(-dz_{kl} r_C)^2 \right) |l\rangle \langle l|
|
||||
!!
|
||||
!! with: Vloc(C)=\sum_{k=1}^klocmax v_k rC**n_k exp(-dz_k rC**2)
|
||||
!! Vpp(C)=\sum_{l=0}^lmax\sum_{k=1}^kmax v_kl rC**n_kl exp(-dz_kl rC**2)*|l><l|
|
||||
double precision function Vps &
|
||||
(a,n_a,g_a,b,n_b,g_b,c,klocmax,v_k,n_k,dz_k,lmax,kmax,v_kl,n_kl,dz_kl)
|
||||
implicit none
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user