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Merge pull request #14 from scemama/master

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Thomas Applencourt 2015-05-07 16:37:46 +02:00
commit dd93830594
19 changed files with 348 additions and 243 deletions
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7
src/Bitmask/README.rst
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@ -128,6 +128,10 @@ Documentation
Subroutine to print the content of a determinant in '+-' notation and
hexadecimal representation.
`debug_spindet <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L155>`_
Subroutine to print the content of a determinant in '+-' notation and
hexadecimal representation.
`list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L29>`_
Returns the physical string "string(N_int,2)" from the array of
occupations "list(N_int*bit_kind_size,2)
@ -135,5 +139,8 @@ Documentation
`print_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L138>`_
Subroutine to print the content of a determinant using the '+-' notation
`print_spindet <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L171>`_
Subroutine to print the content of a determinant using the '+-' notation

35
src/Bitmask/bitmasks_routines.irp.f
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@ -126,7 +126,7 @@ subroutine debug_det(string,Nint)
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: string(Nint,2)
character*(512) :: output(2)
character*(2048) :: output(2)
call bitstring_to_hexa( output(1), string(1,1), Nint )
call bitstring_to_hexa( output(2), string(1,2), Nint )
print *, trim(output(1)) , '|', trim(output(2))
@ -143,7 +143,7 @@ subroutine print_det(string,Nint)
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: string(Nint,2)
character*(512) :: output(2)
character*(2048) :: output(2)
call bitstring_to_str( output(1), string(1,1), Nint )
call bitstring_to_str( output(2), string(1,2), Nint )
@ -151,3 +151,34 @@ subroutine print_det(string,Nint)
print *, trim(output(2))
end
subroutine debug_spindet(string,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Subroutine to print the content of a determinant in '+-' notation and
! hexadecimal representation.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: string(Nint,2)
character*(2048) :: output(1)
call bitstring_to_hexa( output(1), string(1,1), Nint )
print *, trim(output(1))
call print_spindet(string,Nint)
end
subroutine print_spindet(string,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Subroutine to print the content of a determinant using the '+-' notation
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: string(Nint,2)
character*(2048) :: output(1)
call bitstring_to_str( output(1), string(1,1), Nint )
print *, trim(output(1))
end

22
src/CAS_SD/cas_sd.irp.f
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@ -1,6 +1,7 @@
program full_ci
implicit none
integer :: i,k
integer :: N_det_old
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
@ -9,6 +10,7 @@ program full_ci
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
character*(64) :: perturbation
N_det_old = 0
pt2 = 1.d0
diag_algorithm = "Lapack"
if (N_det > n_det_max_cas_sd) then
@ -29,6 +31,7 @@ program full_ci
endif
do while (N_det < n_det_max_cas_sd.and.maxval(abs(pt2(1:N_st))) > pt2_max)
N_det_old = N_det
call H_apply_CAS_SD(pt2, norm_pert, H_pert_diag, N_st)
PROVIDE psi_coef
@ -53,10 +56,11 @@ program full_ci
if (abort_all) then
exit
endif
if (N_det == N_det_old) then
exit
endif
enddo
! Check that it is a CAS-SD
logical :: in_cas
integer :: exc_max, degree_min
exc_max = 0
print *, 'CAS determinants : ', N_det_generators
@ -69,18 +73,4 @@ program full_ci
print *, ''
enddo
print *, 'Max excitation degree in the CAS :', exc_max
do i=1,N_det
in_cas = .False.
degree_min = 1000
do k=1,N_det_generators
call get_excitation_degree(psi_det_generators(1,1,k),psi_det(1,1,i),degree,N_int)
degree_min = min(degree_min,degree)
enddo
if (degree_min > 2) then
print *, 'Error : This is not a CAS-SD : '
print *, 'Excited determinant:', degree_min
call debug_det(psi_det(1,1,k),N_int)
stop
endif
enddo
end

36
src/CAS_SD/cas_sd_selected.irp.f
View File

@ -50,14 +50,30 @@ program full_ci
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
call ezfio_set_full_ci_energy(CI_energy)
call ezfio_set_cas_sd_energy(CI_energy(1))
if (abort_all) then
exit
endif
enddo
call diagonalize_CI
if(do_pt2_end)then
print*,'Last iteration only to compute the PT2'
threshold_selectors = 1.d0
threshold_generators = 0.999d0
call H_apply_CAS_SD_PT2(pt2, norm_pert, H_pert_diag, N_st)
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
endif
! Check that it is a CAS-SD
logical :: in_cas
integer :: exc_max, degree_min
exc_max = 0
print *, 'CAS determinants : ', N_det_cas
@ -70,18 +86,4 @@ program full_ci
print *, ''
enddo
print *, 'Max excitation degree in the CAS :', exc_max
do i=1,N_det
in_cas = .False.
degree_min = 1000
do k=1,N_det_cas
call get_excitation_degree(psi_cas(1,1,k),psi_det(1,1,i),degree,N_int)
degree_min = min(degree_min,degree)
enddo
if (degree_min > 2) then
print *, 'Error : This is not a CAS-SD : '
print *, 'Excited determinant:', degree_min
call debug_det(psi_det(1,1,k),N_int)
stop
endif
enddo
end

94
src/Determinants/H_apply.irp.f
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@ -53,13 +53,17 @@ subroutine resize_H_apply_buffer(new_size,iproc)
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)
call omp_set_lock(H_apply_buffer_lock(1,iproc))
allocate ( buffer_det(N_int,2,new_size), &
buffer_coef(new_size,N_states), &
buffer_e2(new_size,N_states) )
@ -93,7 +97,6 @@ subroutine resize_H_apply_buffer(new_size,iproc)
H_apply_buffer(iproc)%sze = new_size
H_apply_buffer(iproc)%N_det = min(new_size,H_apply_buffer(iproc)%N_det)
call omp_unset_lock(H_apply_buffer_lock(1,iproc))
end
@ -101,8 +104,7 @@ subroutine copy_H_apply_buffer_to_wf
use omp_lib
implicit none
BEGIN_DOC
! Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
! after calling this function.
! 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(:,:,:)
@ -181,42 +183,76 @@ subroutine copy_H_apply_buffer_to_wf
call normalize(psi_coef,N_det)
SOFT_TOUCH N_det psi_det psi_coef
call debug_unicity_of_determinants
logical :: found_duplicates
call remove_duplicates_in_psi_det(found_duplicates)
end
subroutine debug_unicity_of_determinants
subroutine remove_duplicates_in_psi_det(found_duplicates)
implicit none
logical, intent(out) :: found_duplicates
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
integer :: i,k
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(:)
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
if ( psi_det_sorted_bit(k,2,i) /= psi_det_sorted_bit(k,2,i-1) ) then
same = .False.
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_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
if (same) then
failed = .True.
call debug_det(psi_det_sorted_bit(1,1,i))
j += 1
if (j > N_det) then
exit
endif
enddo
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

94
src/Determinants/README.rst
View File

@ -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>`_

3
src/Determinants/determinants.irp.f
View File

@ -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

18
src/Determinants/diagonalize_CI.irp.f
View File

@ -66,6 +66,7 @@ END_PROVIDER
enddo
integer :: i_state
double precision :: s2
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)
@ -81,13 +82,16 @@ END_PROVIDER
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
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

14
src/Determinants/diagonalize_CI_mono.irp.f
View File

@ -32,6 +32,7 @@
integer :: i_state
double precision :: s2
i_state = 0
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
@ -51,6 +52,19 @@
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

10
src/Determinants/s2.irp.f
View File

@ -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) &
!$OMP REDUCTION(+:s2) SCHEDULE(dynamic)
do i=1,n
call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),s2_tmp,N_int)
! print*,'s2_tmp = ',s2_tmp
do j = 1, n
s2 += psi_coefs_tmp(i)*psi_coefs_tmp(i)*s2_tmp
do j=i+1,n
call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),s2_tmp,N_int)
if (s2_tmp == 0.d0) cycle
s2 += psi_coefs_tmp(i)*psi_coefs_tmp(j)*s2_tmp
s2 += (psi_coefs_tmp(i)+psi_coefs_tmp(i))*psi_coefs_tmp(j)*s2_tmp
enddo
enddo
!$OMP END PARALLEL DO
s2 += S_z2_Sz
end

6
src/Determinants/save_for_qmcchem.irp.f
View File

@ -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

102
src/Determinants/spindeterminants.irp.f
View File

@ -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_$alpha_unique = 0
last_key = 0_8
do i=1,N_det
if (bit_tmp(i) /= last_key) then
last_key = bit_tmp(i)
N_det_alpha_unique += 1
N_det_$alpha_unique += 1
do k=1,N_int
psi_det_alpha_unique(k,N_det_alpha_unique) = psi_det_alpha(k,iorder(i))
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
deallocate (iorder, bit_tmp)
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
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
j+=1
if (j > N_det_$alpha_unique) then
exit
endif
enddo
enddo
deallocate (iorder, bit_tmp)
j=1
do i=2,N_det_$alpha_unique
if (duplicate(i)) then
cycle
else
j += 1
psi_det_$alpha_unique(:,j) = psi_det_$alpha_unique(:,i)
endif
enddo
N_det_$alpha_unique = j
deallocate (iorder, bit_tmp, duplicate)
END_PROVIDER
SUBST [ alpha ]
alpha ;;
beta ;;
END_TEMPLATE
@ -150,6 +158,7 @@ integer function get_index_in_psi_det_alpha_unique(key,Nint)
!DIR$ 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

4
src/MRCC/README.rst
View File

@ -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

12
src/MRCC/mrcc_utils.irp.f
View File

@ -110,6 +110,7 @@ END_PROVIDER
integer :: i_state
double precision :: s2
i_state = 0
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
@ -124,6 +125,17 @@ END_PROVIDER
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
View File

@ -0,0 +1,6 @@
[do_pseudo]
type: logical
doc: Using pseudo potential integral of not
interface: input
default: False

2
src/MonoInts/pot_ao_ints.irp.f
View File

@ -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

2
src/Perturbation/selection.irp.f
View File

@ -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)

14
src/Pseudo_integrals/int.f90
View File

@ -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