mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-22 05:02:15 +02:00
Merge pull request #116 from scemama/master
Acceleration of selection + PT2
This commit is contained in:
Anthony Scemama
commit
3409fa213a
|
|
@ -10,7 +10,7 @@
|
|||
#
|
||||
#
|
||||
[COMMON]
|
||||
FC : gfortran -g -ffree-line-length-none -I .
|
||||
FC : gfortran -g -ffree-line-length-none -I . -static-libgcc
|
||||
LAPACK_LIB : -llapack -lblas
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32
|
||||
|
|
@ -22,7 +22,7 @@ IRPF90_FLAGS : --ninja --align=32
|
|||
# 0 : Deactivate
|
||||
#
|
||||
[OPTION]
|
||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
||||
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
||||
CACHE : 1 ; Enable cache_compile.py
|
||||
OPENMP : 1 ; Append OpenMP flags
|
||||
|
||||
|
|
|
|||
9
configure
vendored
9
configure
vendored
|
|
@ -438,11 +438,12 @@ def create_ninja_and_rc(l_installed):
|
|||
print str_info("qp_root"),
|
||||
python_path = [join(QP_ROOT, "scripts"), join(QP_ROOT, "install")]
|
||||
|
||||
l_python = [join(QP_ROOT, "scripts")]
|
||||
l_python = [join("${QP_ROOT}", "scripts")]
|
||||
for dir_ in python_path:
|
||||
for folder in os.listdir(dir_):
|
||||
path = join(dir_, folder)
|
||||
if os.path.isdir(path):
|
||||
path = path.replace(QP_ROOT,"${QP_ROOT}")
|
||||
l_python.append(path)
|
||||
|
||||
path_ezfio = find_path('ezfio', l_installed, var_for_qp_root=True)
|
||||
|
|
@ -451,9 +452,9 @@ def create_ninja_and_rc(l_installed):
|
|||
|
||||
l_rc = [
|
||||
'export QP_ROOT={0}'.format(QP_ROOT),
|
||||
'export QP_EZFIO={0}'.format(path_ezfio),
|
||||
'export IRPF90={0}'.format(path_irpf90),
|
||||
'export NINJA={0}'.format(path_ninja),
|
||||
'export QP_EZFIO={0}'.format(path_ezfio.replace(QP_ROOT,"${QP_ROOT}")),
|
||||
'export IRPF90={0}'.format(path_irpf90.replace(QP_ROOT,"${QP_ROOT}")),
|
||||
'export NINJA={0}'.format(path_ninja.replace(QP_ROOT,"${QP_ROOT}")),
|
||||
'export QP_PYTHON={0}'.format(":".join(l_python)), "",
|
||||
'export PYTHONPATH="${QP_EZFIO}":"${QP_PYTHON}":"${PYTHONPATH}"',
|
||||
'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"',
|
||||
|
|
|
|||
|
|
@ -14,52 +14,52 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
|
|||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList)
|
||||
integer, intent(in) :: N_fullList
|
||||
integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList)
|
||||
integer,intent(out) :: idx_miniList(N_fullList), N_miniList
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind) :: key_mask(Nint, 2)
|
||||
integer :: ni, i, n_a, n_b, e_a, e_b
|
||||
|
||||
|
||||
n_a = 0
|
||||
n_b = 0
|
||||
do ni=1,nint
|
||||
n_a = n_a + popcnt(key_mask(ni,1))
|
||||
n_b = n_b + popcnt(key_mask(ni,2))
|
||||
end do
|
||||
|
||||
if(n_a == 0) then
|
||||
N_miniList = N_fullList
|
||||
miniList(:,:,:) = fullList(:,:,:)
|
||||
do i=1,N_fullList
|
||||
idx_miniList(i) = i
|
||||
end do
|
||||
return
|
||||
end if
|
||||
|
||||
N_miniList = 0
|
||||
|
||||
do i=1,N_fullList
|
||||
e_a = n_a
|
||||
e_b = n_b
|
||||
do ni=1,nint
|
||||
e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1)))
|
||||
e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
|
||||
end do
|
||||
|
||||
if(e_a + e_b <= 2) then
|
||||
N_miniList = N_miniList + 1
|
||||
miniList(:,:,N_miniList) = fullList(:,:,i)
|
||||
idx_miniList(N_miniList) = i
|
||||
end if
|
||||
end do
|
||||
end subroutine
|
||||
! subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
|
||||
! use bitmasks
|
||||
! implicit none
|
||||
!
|
||||
! integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList)
|
||||
! integer, intent(in) :: N_fullList
|
||||
! integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList)
|
||||
! integer,intent(out) :: idx_miniList(N_fullList), N_miniList
|
||||
! integer, intent(in) :: Nint
|
||||
! integer(bit_kind) :: key_mask(Nint, 2)
|
||||
! integer :: ni, i, n_a, n_b, e_a, e_b
|
||||
!
|
||||
!
|
||||
! n_a = 0
|
||||
! n_b = 0
|
||||
! do ni=1,nint
|
||||
! n_a = n_a + popcnt(key_mask(ni,1))
|
||||
! n_b = n_b + popcnt(key_mask(ni,2))
|
||||
! end do
|
||||
!
|
||||
! if(n_a == 0) then
|
||||
! N_miniList = N_fullList
|
||||
! miniList(:,:,:) = fullList(:,:,:)
|
||||
! do i=1,N_fullList
|
||||
! idx_miniList(i) = i
|
||||
! end do
|
||||
! return
|
||||
! end if
|
||||
!
|
||||
! N_miniList = 0
|
||||
!
|
||||
! do i=1,N_fullList
|
||||
! e_a = n_a
|
||||
! e_b = n_b
|
||||
! do ni=1,nint
|
||||
! e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1)))
|
||||
! e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
|
||||
! end do
|
||||
!
|
||||
! if(e_a + e_b <= 2) then
|
||||
! N_miniList = N_miniList + 1
|
||||
! miniList(:,:,N_miniList) = fullList(:,:,i)
|
||||
! idx_miniList(N_miniList) = i
|
||||
! end if
|
||||
! end do
|
||||
! end subroutine
|
||||
|
||||
|
||||
subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
|
||||
|
|
@ -75,11 +75,10 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
|
|||
integer :: i,j,k,l
|
||||
integer :: degree_alpha(psi_det_size)
|
||||
integer :: idx_alpha(0:psi_det_size)
|
||||
logical :: good
|
||||
logical :: good, fullMatch
|
||||
|
||||
integer(bit_kind) :: tq(Nint,2,n_selected)
|
||||
integer :: N_tq, c_ref ,degree
|
||||
integer :: connected_to_ref
|
||||
|
||||
double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
|
||||
double precision, allocatable :: dIa_hla(:,:)
|
||||
|
|
@ -91,57 +90,20 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
|
|||
integer :: iint, ipos
|
||||
integer :: i_state, k_sd, l_sd, i_I, i_alpha
|
||||
|
||||
integer(bit_kind),allocatable :: miniList(:,:,:), supalist(:,:,:)
|
||||
integer(bit_kind),allocatable :: miniList(:,:,:)
|
||||
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
|
||||
integer,allocatable :: idx_miniList(:)
|
||||
integer :: N_miniList, N_supalist, ni, leng
|
||||
integer :: N_miniList, ni, leng
|
||||
|
||||
|
||||
leng = max(N_det_generators, N_det_non_ref)
|
||||
allocate(miniList(Nint, 2, leng), idx_miniList(leng), supalist(Nint,2,leng))
|
||||
allocate(miniList(Nint, 2, leng), idx_miniList(leng))
|
||||
|
||||
l = 0
|
||||
N_miniList = 0
|
||||
N_supalist = 0
|
||||
|
||||
do ni = 1,Nint
|
||||
l += popcnt(key_mask(ni,1)) + popcnt(key_mask(ni,2))
|
||||
end do
|
||||
!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
|
||||
call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
|
||||
|
||||
if(l == 0) then
|
||||
N_miniList = i_generator-1
|
||||
miniList(:,:,:N_miniList) = psi_det_generators(:,:,:N_minilist)
|
||||
else
|
||||
do i=i_generator-1,1,-1
|
||||
k = l
|
||||
do ni=1,nint
|
||||
k -= popcnt(iand(key_mask(ni,1), psi_det_generators(ni,1,i))) + popcnt(iand(key_mask(ni,2), psi_det_generators(ni,2,i)))
|
||||
end do
|
||||
|
||||
! if(k == 0) then
|
||||
! deallocate(miniList, supalist, idx_miniList)
|
||||
! return
|
||||
! else if(k <= 2) then
|
||||
! N_minilist += 1
|
||||
! miniList(:,:,N_minilist) = psi_det_generators(:,:,i)
|
||||
! end if
|
||||
!
|
||||
if(k == 2) then
|
||||
N_supalist += 1
|
||||
supalist(:,:,N_supalist) = psi_det_generators(:,:,i)
|
||||
else if(k == 1) then
|
||||
N_minilist += 1
|
||||
miniList(:,:,N_minilist) = psi_det_generators(:,:,i)
|
||||
else if(k == 0) then
|
||||
deallocate(miniList, supalist, idx_miniList)
|
||||
return
|
||||
end if
|
||||
end do
|
||||
end if
|
||||
|
||||
if(N_supalist > 0) then
|
||||
miniList(:,:,N_minilist+1:N_minilist+N_supalist) = supalist(:,:,:N_supalist)
|
||||
N_minilist = N_minilist + N_supalist
|
||||
if(fullMatch) then
|
||||
return
|
||||
end if
|
||||
|
||||
|
||||
|
|
@ -299,6 +261,7 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
|
|||
|
||||
|
||||
integer :: nt,ni
|
||||
logical, external :: is_connected_to
|
||||
|
||||
|
||||
integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators)
|
||||
|
|
@ -310,15 +273,18 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
|
|||
|
||||
|
||||
i_loop : do i=1,N_selected
|
||||
do j=1,N_miniList
|
||||
nt = 0
|
||||
do ni=1,Nint
|
||||
nt += popcnt(xor(miniList(ni,1,j), det_buffer(ni,1,i))) + popcnt(xor(miniList(ni,2,j), det_buffer(ni,2,i)))
|
||||
end do
|
||||
if(nt <= 4) then
|
||||
cycle i_loop
|
||||
end if
|
||||
end do
|
||||
if(is_connected_to(det_buffer(ni,1,i), miniList, Nint, N_miniList)) then
|
||||
cycle
|
||||
end if
|
||||
! do j=1,N_miniList
|
||||
! nt = 0
|
||||
! do ni=1,Nint
|
||||
! nt += popcnt(xor(miniList(ni,1,j), det_buffer(ni,1,i))) + popcnt(xor(miniList(ni,2,j), det_buffer(ni,2,i)))
|
||||
! end do
|
||||
! if(nt <= 4) then
|
||||
! cycle i_loop
|
||||
! end if
|
||||
! end do
|
||||
! if(connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
|
||||
! i_generator,N_det_generators) /= 0) then
|
||||
! cycle i_loop
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine pt2_delta_rho_one_point(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)
|
||||
subroutine pt2_delta_rho_one_point(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st,minilist,idx_minilist,N_minilist)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint,ndet,n_st
|
||||
|
|
@ -7,6 +7,10 @@ subroutine pt2_delta_rho_one_point(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,nde
|
|||
double precision :: i_O1_psi_array(N_st)
|
||||
double precision :: i_H_psi_array(N_st)
|
||||
|
||||
integer, intent(in) :: N_minilist
|
||||
integer, intent(in) :: idx_minilist(0:N_det_selectors)
|
||||
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
|
||||
|
||||
BEGIN_DOC
|
||||
! compute the perturbatibe contribution to the Integrated Spin density at z = z_one point of one determinant
|
||||
!
|
||||
|
|
@ -46,7 +50,8 @@ subroutine pt2_delta_rho_one_point(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,nde
|
|||
! endif
|
||||
call i_O1_psi_alpha_beta(mo_integrated_delta_rho_one_point,det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_O1_psi_array)
|
||||
|
||||
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||
!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
|
||||
|
||||
h = diag_H_mat_elem(det_pert,Nint)
|
||||
oii = diag_O1_mat_elem_alpha_beta(mo_integrated_delta_rho_one_point,det_pert,N_int)
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine pt2_dipole_moment_z(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)
|
||||
subroutine pt2_dipole_moment_z(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st,minilist,idx_minilist,N_minilist)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint,ndet,n_st
|
||||
|
|
@ -7,6 +7,10 @@ subroutine pt2_dipole_moment_z(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_
|
|||
double precision :: i_O1_psi_array(N_st)
|
||||
double precision :: i_H_psi_array(N_st)
|
||||
|
||||
integer, intent(in) :: N_minilist
|
||||
integer, intent(in) :: idx_minilist(0:N_det_selectors)
|
||||
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
|
||||
|
||||
BEGIN_DOC
|
||||
! compute the perturbatibe contribution to the dipole moment of one determinant
|
||||
!
|
||||
|
|
@ -46,7 +50,9 @@ subroutine pt2_dipole_moment_z(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_
|
|||
! endif
|
||||
|
||||
call i_O1_psi(mo_dipole_z,det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_O1_psi_array)
|
||||
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||
!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
|
||||
|
||||
h = diag_H_mat_elem(det_pert,Nint)
|
||||
oii = diag_O1_mat_elem(mo_dipole_z,det_pert,N_int)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
|
||||
subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint,ndet,N_st
|
||||
|
|
@ -6,6 +6,10 @@ subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_s
|
|||
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
|
||||
double precision :: i_H_psi_array(N_st)
|
||||
|
||||
integer, intent(in) :: N_minilist
|
||||
integer, intent(in) :: idx_minilist(0:N_det_selectors)
|
||||
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
|
||||
|
||||
BEGIN_DOC
|
||||
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
!
|
||||
|
|
@ -23,7 +27,10 @@ subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_s
|
|||
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (Nint > 0)
|
||||
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||
!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
|
||||
|
||||
|
||||
h = diag_H_mat_elem(det_pert,Nint)
|
||||
do i =1,N_st
|
||||
if(CI_electronic_energy(i)>h.and.CI_electronic_energy(i).ne.0.d0)then
|
||||
|
|
@ -42,7 +49,7 @@ subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_s
|
|||
|
||||
end
|
||||
|
||||
subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
|
||||
subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint,ndet,N_st
|
||||
|
|
@ -50,6 +57,10 @@ subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet
|
|||
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
|
||||
double precision :: i_H_psi_array(N_st)
|
||||
|
||||
integer, intent(in) :: N_minilist
|
||||
integer, intent(in) :: idx_minilist(0:N_det_selectors)
|
||||
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
|
||||
|
||||
BEGIN_DOC
|
||||
! compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||
!
|
||||
|
|
@ -67,7 +78,9 @@ subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet
|
|||
ASSERT (Nint > 0)
|
||||
PROVIDE CI_electronic_energy
|
||||
|
||||
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||
!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
|
||||
|
||||
h = diag_H_mat_elem(det_pert,Nint)
|
||||
do i =1,N_st
|
||||
if (i_H_psi_array(i) /= 0.d0) then
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
|
||||
subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
|
||||
subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint,ndet,N_st
|
||||
|
|
@ -8,6 +8,10 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
|
|||
double precision :: i_H_psi_array(N_st)
|
||||
integer :: idx_repeat(0:ndet)
|
||||
|
||||
integer, intent(in) :: N_minilist
|
||||
integer, intent(in) :: idx_minilist(0:N_det_selectors)
|
||||
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
|
||||
|
||||
BEGIN_DOC
|
||||
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
!
|
||||
|
|
@ -84,7 +88,7 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
|
|||
end
|
||||
|
||||
|
||||
subroutine pt2_epstein_nesbet_SC2_no_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
|
||||
subroutine pt2_epstein_nesbet_SC2_no_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint,ndet,N_st
|
||||
|
|
@ -93,6 +97,10 @@ subroutine pt2_epstein_nesbet_SC2_no_projected(det_pert,c_pert,e_2_pert,H_pert_d
|
|||
double precision :: i_H_psi_array(N_st)
|
||||
integer :: idx_repeat(0:ndet)
|
||||
|
||||
integer, intent(in) :: N_minilist
|
||||
integer, intent(in) :: idx_minilist(0:N_det_selectors)
|
||||
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
|
||||
|
||||
BEGIN_DOC
|
||||
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
!
|
||||
|
|
@ -183,7 +191,7 @@ double precision function repeat_all_e_corr(key_in)
|
|||
end
|
||||
|
||||
|
||||
subroutine pt2_epstein_nesbet_sc2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
|
||||
subroutine pt2_epstein_nesbet_sc2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint,ndet,N_st
|
||||
|
|
@ -191,6 +199,10 @@ subroutine pt2_epstein_nesbet_sc2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet
|
|||
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
|
||||
double precision :: i_H_psi_array(N_st)
|
||||
|
||||
integer, intent(in) :: N_minilist
|
||||
integer, intent(in) :: idx_minilist(0:N_det_selectors)
|
||||
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
|
||||
|
||||
BEGIN_DOC
|
||||
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
!
|
||||
|
|
@ -208,7 +220,10 @@ subroutine pt2_epstein_nesbet_sc2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet
|
|||
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (Nint > 0)
|
||||
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||
!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
|
||||
|
||||
|
||||
h = diag_H_mat_elem(det_pert,Nint)
|
||||
do i =1,N_st
|
||||
if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine pt2_h_core(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
|
||||
subroutine pt2_h_core(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint,ndet,N_st
|
||||
|
|
@ -6,6 +6,10 @@ subroutine pt2_h_core(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
|
|||
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
|
||||
double precision :: i_H_psi_array(N_st)
|
||||
|
||||
integer, intent(in) :: N_minilist
|
||||
integer, intent(in) :: idx_minilist(0:N_det_selectors)
|
||||
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
|
||||
|
||||
BEGIN_DOC
|
||||
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
!
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@ BEGIN_SHELL [ /usr/bin/env python ]
|
|||
import perturbation
|
||||
END_SHELL
|
||||
|
||||
subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint)
|
||||
subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
|
||||
|
|
@ -11,25 +11,59 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
|
|||
|
||||
integer, intent(in) :: Nint, N_st, buffer_size, i_generator
|
||||
integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size)
|
||||
integer(bit_kind),intent(in) :: key_mask(Nint,2)
|
||||
double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st)
|
||||
double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st)
|
||||
double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st)
|
||||
integer :: i,k, c_ref
|
||||
integer :: i,k, c_ref, ni, ex
|
||||
integer, external :: connected_to_ref
|
||||
logical, external :: is_in_wavefunction
|
||||
|
||||
integer(bit_kind) :: minilist(Nint,2,N_det_selectors)
|
||||
integer :: idx_minilist(N_det_selectors), N_minilist
|
||||
|
||||
integer(bit_kind) :: minilist_gen(Nint,2,N_det_generators)
|
||||
integer :: N_minilist_gen
|
||||
logical :: fullMatch
|
||||
logical, external :: is_connected_to
|
||||
|
||||
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (buffer_size >= 0)
|
||||
ASSERT (minval(sum_norm_pert) >= 0.d0)
|
||||
ASSERT (N_st > 0)
|
||||
do i = 1,buffer_size
|
||||
|
||||
call create_minilist(key_mask, psi_selectors, miniList, idx_miniList, N_det_selectors, N_minilist, Nint)
|
||||
call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint)
|
||||
|
||||
if(fullMatch) then
|
||||
return
|
||||
end if
|
||||
|
||||
|
||||
buffer_loop : do i = 1,buffer_size
|
||||
|
||||
! do k=1,N_minilist_gen
|
||||
! ex = 0
|
||||
! do ni=1,Nint
|
||||
! ex += popcnt(xor(minilist_gen(ni,1,k), buffer(ni,1,i))) + popcnt(xor(minilist_gen(ni,2,k), buffer(ni,2,i)))
|
||||
! end do
|
||||
! if(ex <= 4) then
|
||||
! cycle buffer_loop
|
||||
! end if
|
||||
! end do
|
||||
|
||||
! c_ref = connected_to_ref(buffer(1,1,i),miniList_gen,Nint,N_minilist_gen+1,N_minilist_gen)
|
||||
!
|
||||
! if (c_ref /= 0) then
|
||||
! cycle
|
||||
! endif
|
||||
|
||||
c_ref = connected_to_ref(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det_generators)
|
||||
|
||||
if (c_ref /= 0) then
|
||||
if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then
|
||||
cycle
|
||||
endif
|
||||
end if
|
||||
|
||||
if (is_in_wavefunction(buffer(1,1,i),Nint)) then
|
||||
cycle
|
||||
|
|
@ -37,8 +71,10 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
|
|||
|
||||
integer :: degree
|
||||
call get_excitation_degree(HF_bitmask,buffer(1,1,i),degree,N_int)
|
||||
! call pt2_$PERT(buffer(1,1,i), &
|
||||
! c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st,minilist,idx_minilist)
|
||||
call pt2_$PERT(buffer(1,1,i), &
|
||||
c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st)
|
||||
c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) !!!!!!!!!!!!!!!!! MAUVAISE SIGNATURE PR LES AUTRES PT2_* !!!!!
|
||||
|
||||
do k = 1,N_st
|
||||
e_2_pert_buffer(k,i) = e_2_pert(k)
|
||||
|
|
@ -48,7 +84,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
|
|||
sum_H_pert_diag(k) += H_pert_diag(k)
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo buffer_loop
|
||||
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -205,7 +205,7 @@ class H_apply(object):
|
|||
"""
|
||||
self.data["keys_work"] = """
|
||||
call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
|
||||
sum_norm_pert,sum_H_pert_diag,N_st,N_int)
|
||||
sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask)
|
||||
"""%(pert,)
|
||||
self.data["finalization"] = """
|
||||
"""
|
||||
|
|
|
|||
|
|
@ -154,6 +154,41 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
|
|||
! END DEBUG is_in_wf
|
||||
end
|
||||
|
||||
|
||||
logical function is_connected_to(key,keys,Nint,Ndet)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, Ndet
|
||||
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
|
||||
integer(bit_kind), intent(in) :: key(Nint,2)
|
||||
|
||||
integer :: i, l
|
||||
integer :: degree_x2
|
||||
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
|
||||
is_connected_to = .false.
|
||||
|
||||
do i=1,Ndet
|
||||
degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
|
||||
popcnt(xor( key(1,2), keys(1,2,i)))
|
||||
!DEC$ LOOP COUNT MIN(3)
|
||||
do l=2,Nint
|
||||
degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +&
|
||||
popcnt(xor( key(l,2), keys(l,2,i)))
|
||||
enddo
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else
|
||||
is_connected_to = .true.
|
||||
return
|
||||
endif
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
|
|
|||
|
|
@ -15,7 +15,7 @@ subroutine get_excitation_degree(key1,key2,degree,Nint)
|
|||
|
||||
degree = popcnt(xor( key1(1,1), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2), key2(1,2)))
|
||||
!DEC$ NOUNROLL
|
||||
!DIR$ NOUNROLL
|
||||
do l=2,Nint
|
||||
degree = degree+ popcnt(xor( key1(l,1), key2(l,1))) + &
|
||||
popcnt(xor( key1(l,2), key2(l,2)))
|
||||
|
|
@ -383,7 +383,7 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
|
|||
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
||||
|
||||
hij = 0.d0
|
||||
!DEC$ FORCEINLINE
|
||||
!DIR$ FORCEINLINE
|
||||
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||
select case (degree)
|
||||
case (2)
|
||||
|
|
@ -519,7 +519,7 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
|
|||
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
||||
|
||||
hij = 0.d0
|
||||
!DEC$ FORCEINLINE
|
||||
!DIR$ FORCEINLINE
|
||||
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||
select case (degree)
|
||||
case (2)
|
||||
|
|
@ -657,7 +657,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
|
|||
hij = 0.d0
|
||||
hmono = 0.d0
|
||||
hdouble = 0.d0
|
||||
!DEC$ FORCEINLINE
|
||||
!DIR$ FORCEINLINE
|
||||
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||
select case (degree)
|
||||
case (2)
|
||||
|
|
@ -763,10 +763,117 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
|
|||
end
|
||||
|
||||
|
||||
subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList)
|
||||
integer, intent(in) :: N_fullList
|
||||
integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList)
|
||||
integer,intent(out) :: idx_miniList(N_fullList), N_miniList
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind) :: key_mask(Nint, 2)
|
||||
integer :: ni, i, n_a, n_b, e_a, e_b
|
||||
|
||||
|
||||
n_a = 0
|
||||
n_b = 0
|
||||
do ni=1,nint
|
||||
n_a = n_a + popcnt(key_mask(ni,1))
|
||||
n_b = n_b + popcnt(key_mask(ni,2))
|
||||
end do
|
||||
|
||||
if(n_a == 0) then
|
||||
N_miniList = N_fullList
|
||||
miniList(:,:,:) = fullList(:,:,:)
|
||||
do i=1,N_fullList
|
||||
idx_miniList(i) = i
|
||||
end do
|
||||
return
|
||||
end if
|
||||
|
||||
N_miniList = 0
|
||||
|
||||
do i=1,N_fullList
|
||||
e_a = n_a
|
||||
e_b = n_b
|
||||
do ni=1,nint
|
||||
e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1)))
|
||||
e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
|
||||
end do
|
||||
|
||||
if(e_a + e_b <= 2) then
|
||||
N_miniList = N_miniList + 1
|
||||
miniList(:,:,N_miniList) = fullList(:,:,i)
|
||||
idx_miniList(N_miniList) = i
|
||||
end if
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
subroutine create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList)
|
||||
integer, intent(in) :: N_fullList
|
||||
integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList)
|
||||
integer(bit_kind) :: subList(Nint, 2, N_fullList)
|
||||
logical,intent(out) :: fullMatch
|
||||
integer,intent(out) :: N_miniList
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind) :: key_mask(Nint, 2)
|
||||
integer :: ni, i, k, l, N_subList
|
||||
|
||||
|
||||
fullMatch = .false.
|
||||
l = 0
|
||||
N_miniList = 0
|
||||
N_subList = 0
|
||||
|
||||
do ni = 1,Nint
|
||||
l += popcnt(key_mask(ni,1)) + popcnt(key_mask(ni,2))
|
||||
end do
|
||||
|
||||
if(l == 0) then
|
||||
N_miniList = N_fullList
|
||||
miniList(:,:,:N_miniList) = fullList(:,:,:N_minilist)
|
||||
else
|
||||
do i=N_fullList,1,-1
|
||||
k = l
|
||||
do ni=1,nint
|
||||
k -= popcnt(iand(key_mask(ni,1), fullList(ni,1,i))) + popcnt(iand(key_mask(ni,2), fullList(ni,2,i)))
|
||||
end do
|
||||
if(k == 2) then
|
||||
N_subList += 1
|
||||
subList(:,:,N_subList) = fullList(:,:,i)
|
||||
else if(k == 1) then
|
||||
N_minilist += 1
|
||||
miniList(:,:,N_minilist) = fullList(:,:,i)
|
||||
else if(k == 0) then
|
||||
fullMatch = .true.
|
||||
return
|
||||
end if
|
||||
end do
|
||||
end if
|
||||
|
||||
if(N_subList > 0) then
|
||||
miniList(:,:,N_minilist+1:N_minilist+N_subList) = sublist(:,:,:N_subList)
|
||||
N_minilist = N_minilist + N_subList
|
||||
end if
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
||||
!
|
||||
! Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
||||
! is connected.
|
||||
! The i_H_psi_minilist is much faster but requires to build the
|
||||
! minilists
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
|
||||
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
|
||||
integer(bit_kind), intent(in) :: key(Nint,2)
|
||||
|
|
@ -778,9 +885,6 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
|||
integer :: exc(0:2,2,2)
|
||||
double precision :: hij
|
||||
integer :: idx(0:Ndet)
|
||||
BEGIN_DOC
|
||||
! <key|H|psi> for the various Nstates
|
||||
END_DOC
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (N_int == Nint)
|
||||
|
|
@ -792,7 +896,7 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
|||
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
|
||||
do ii=1,idx(0)
|
||||
i = idx(ii)
|
||||
!DEC$ FORCEINLINE
|
||||
!DIR$ FORCEINLINE
|
||||
call i_H_j(keys(1,1,i),key,Nint,hij)
|
||||
do j = 1, Nstate
|
||||
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
|
||||
|
|
@ -800,6 +904,47 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
|||
enddo
|
||||
end
|
||||
|
||||
|
||||
subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate,idx_key(Ndet), N_minilist
|
||||
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
|
||||
integer(bit_kind), intent(in) :: key(Nint,2)
|
||||
double precision, intent(in) :: coef(Ndet_max,Nstate)
|
||||
double precision, intent(out) :: i_H_psi_array(Nstate)
|
||||
|
||||
integer :: i, ii,j, i_in_key, i_in_coef
|
||||
double precision :: phase
|
||||
integer :: exc(0:2,2,2)
|
||||
double precision :: hij
|
||||
integer :: idx(0:Ndet)
|
||||
BEGIN_DOC
|
||||
! Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
||||
!
|
||||
! Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
||||
! is connected. The |J> are searched in short pre-computed lists.
|
||||
END_DOC
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (N_int == Nint)
|
||||
ASSERT (Nstate > 0)
|
||||
ASSERT (Ndet > 0)
|
||||
ASSERT (Ndet_max >= Ndet)
|
||||
i_H_psi_array = 0.d0
|
||||
|
||||
call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx)
|
||||
do ii=1,idx(0)
|
||||
i_in_key = idx(ii)
|
||||
i_in_coef = idx_key(idx(ii))
|
||||
!DIR$ FORCEINLINE
|
||||
call i_H_j(keys(1,1,i_in_key),key,Nint,hij)
|
||||
do j = 1, Nstate
|
||||
i_H_psi_array(j) = i_H_psi_array(j) + coef(i_in_coef,j)*hij
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_interaction,interactions)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
|
@ -830,7 +975,7 @@ subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array
|
|||
n_interact = 0
|
||||
do ii=1,idx(0)
|
||||
i = idx(ii)
|
||||
!DEC$ FORCEINLINE
|
||||
!DIR$ FORCEINLINE
|
||||
call i_H_j(keys(1,1,i),key,Nint,hij)
|
||||
if(dabs(hij).ge.1.d-8)then
|
||||
if(i.ne.1)then
|
||||
|
|
@ -885,7 +1030,7 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx
|
|||
call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
|
||||
do ii=1,idx(0)
|
||||
i = idx(ii)
|
||||
!DEC$ FORCEINLINE
|
||||
!DIR$ FORCEINLINE
|
||||
call i_H_j(keys(1,1,i),key,Nint,hij)
|
||||
do j = 1, Nstate
|
||||
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
|
||||
|
|
@ -934,7 +1079,7 @@ subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_a
|
|||
do ii=1,idx(0)
|
||||
print*,'--'
|
||||
i = idx(ii)
|
||||
!DEC$ FORCEINLINE
|
||||
!DIR$ FORCEINLINE
|
||||
call i_H_j(keys(1,1,i),key,Nint,hij)
|
||||
if (i==1)then
|
||||
print*,'i==1 !!'
|
||||
|
|
@ -1024,7 +1169,7 @@ subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
|
|||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
d = 0
|
||||
!DEC$ LOOP COUNT MIN(4)
|
||||
!DIR$ LOOP COUNT MIN(4)
|
||||
do m=1,Nint
|
||||
d = d + popcnt(xor( key1(m,1,i), key2(m,1))) &
|
||||
+ popcnt(xor( key1(m,2,i), key2(m,2)))
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user