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Merge branch 'garniron-i_H_psi'

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This commit is contained in:
Anthony Scemama 2015-11-20 01:32:23 +01:00
commit 19ee965a7f
12 changed files with 352 additions and 128 deletions
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4
config/gfortran.cfg
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@ -10,7 +10,7 @@
# #
# #
[COMMON] [COMMON]
FC : gfortran -g -ffree-line-length-none -I . -static-libgcc FC : gfortran -g -ffree-line-length-none -I . -static-libgcc -msse4_2
LAPACK_LIB : -llapack -lblas LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90 IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 IRPF90_FLAGS : --ninja --align=32
@ -22,7 +22,7 @@ IRPF90_FLAGS : --ninja --align=32
# 0 : Deactivate # 0 : Deactivate
# #
[OPTION] [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 CACHE : 1 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags OPENMP : 1 ; Append OpenMP flags

164
plugins/MRCC_Utils/mrcc_dress.irp.f
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@ -14,52 +14,52 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
END_PROVIDER END_PROVIDER
subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint) ! subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
use bitmasks ! use bitmasks
implicit none ! implicit none
!
integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList) ! integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList)
integer, intent(in) :: N_fullList ! integer, intent(in) :: N_fullList
integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList) ! integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList)
integer,intent(out) :: idx_miniList(N_fullList), N_miniList ! integer,intent(out) :: idx_miniList(N_fullList), N_miniList
integer, intent(in) :: Nint ! integer, intent(in) :: Nint
integer(bit_kind) :: key_mask(Nint, 2) ! integer(bit_kind) :: key_mask(Nint, 2)
integer :: ni, i, n_a, n_b, e_a, e_b ! integer :: ni, i, n_a, n_b, e_a, e_b
!
!
n_a = 0 ! n_a = 0
n_b = 0 ! n_b = 0
do ni=1,nint ! do ni=1,nint
n_a = n_a + popcnt(key_mask(ni,1)) ! n_a = n_a + popcnt(key_mask(ni,1))
n_b = n_b + popcnt(key_mask(ni,2)) ! n_b = n_b + popcnt(key_mask(ni,2))
end do ! end do
!
if(n_a == 0) then ! if(n_a == 0) then
N_miniList = N_fullList ! N_miniList = N_fullList
miniList(:,:,:) = fullList(:,:,:) ! miniList(:,:,:) = fullList(:,:,:)
do i=1,N_fullList ! do i=1,N_fullList
idx_miniList(i) = i ! idx_miniList(i) = i
end do ! end do
return ! return
end if ! end if
!
N_miniList = 0 ! N_miniList = 0
!
do i=1,N_fullList ! do i=1,N_fullList
e_a = n_a ! e_a = n_a
e_b = n_b ! e_b = n_b
do ni=1,nint ! do ni=1,nint
e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1))) ! e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1)))
e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2))) ! e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
end do ! end do
!
if(e_a + e_b <= 2) then ! if(e_a + e_b <= 2) then
N_miniList = N_miniList + 1 ! N_miniList = N_miniList + 1
miniList(:,:,N_miniList) = fullList(:,:,i) ! miniList(:,:,N_miniList) = fullList(:,:,i)
idx_miniList(N_miniList) = i ! idx_miniList(N_miniList) = i
end if ! end if
end do ! end do
end subroutine ! end subroutine
subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask) 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 :: i,j,k,l
integer :: degree_alpha(psi_det_size) integer :: degree_alpha(psi_det_size)
integer :: idx_alpha(0:psi_det_size) integer :: idx_alpha(0:psi_det_size)
logical :: good logical :: good, fullMatch
integer(bit_kind) :: tq(Nint,2,n_selected) integer(bit_kind) :: tq(Nint,2,n_selected)
integer :: N_tq, c_ref ,degree 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 :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
double precision, allocatable :: dIa_hla(:,:) double precision, allocatable :: dIa_hla(:,:)
@ -91,58 +90,21 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
integer :: iint, ipos integer :: iint, ipos
integer :: i_state, k_sd, l_sd, i_I, i_alpha 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(bit_kind),intent(in) :: key_mask(Nint, 2)
integer,allocatable :: idx_miniList(:) 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) 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 !create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
N_miniList = 0 call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
N_supalist = 0
do ni = 1,Nint if(fullMatch) then
l += popcnt(key_mask(ni,1)) + popcnt(key_mask(ni,2))
end do
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 return
end if 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
end if
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist) call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
@ -299,6 +261,7 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
integer :: nt,ni integer :: nt,ni
logical, external :: is_connected_to
integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators) 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 i_loop : do i=1,N_selected
do j=1,N_miniList if(is_connected_to(det_buffer(ni,1,i), miniList, Nint, N_miniList)) then
nt = 0 cycle
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 if
end do ! 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, & ! if(connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
! i_generator,N_det_generators) /= 0) then ! i_generator,N_det_generators) /= 0) then
! cycle i_loop ! cycle i_loop

3
plugins/Perturbation/Moller_plesset.irp.f
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@ -31,7 +31,8 @@ subroutine pt2_moller_plesset(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_s
(Fock_matrix_diag_mo(p1) + Fock_matrix_diag_mo(p2)) (Fock_matrix_diag_mo(p1) + Fock_matrix_diag_mo(p2))
delta_e = 1.d0/delta_e delta_e = 1.d0/delta_e
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det,psi_selectors_size,n_st,i_H_psi_array) !call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det,psi_selectors_size,n_st,i_H_psi_array)
call i_H_psi_nominilist(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det,psi_selectors_size,n_st,i_H_psi_array)
h = diag_H_mat_elem(det_pert,Nint) h = diag_H_mat_elem(det_pert,Nint)
do i =1,n_st do i =1,n_st
H_pert_diag(i) = h H_pert_diag(i) = h

9
plugins/Perturbation/delta_rho_perturbation.irp.f
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@ -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 use bitmasks
implicit none implicit none
integer, intent(in) :: Nint,ndet,n_st 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_O1_psi_array(N_st)
double precision :: i_H_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 BEGIN_DOC
! compute the perturbatibe contribution to the Integrated Spin density at z = z_one point of one determinant ! 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 ! 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_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(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) 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) oii = diag_O1_mat_elem_alpha_beta(mo_integrated_delta_rho_one_point,det_pert,N_int)

10
plugins/Perturbation/dipole_moment.irp.f
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@ -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 use bitmasks
implicit none implicit none
integer, intent(in) :: Nint,ndet,n_st 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_O1_psi_array(N_st)
double precision :: i_H_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 BEGIN_DOC
! compute the perturbatibe contribution to the dipole moment of one determinant ! 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 ! 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_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(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) h = diag_H_mat_elem(det_pert,Nint)
oii = diag_O1_mat_elem(mo_dipole_z,det_pert,N_int) oii = diag_O1_mat_elem(mo_dipole_z,det_pert,N_int)

21
plugins/Perturbation/epstein_nesbet.irp.f
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@ -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 use bitmasks
implicit none implicit none
integer, intent(in) :: Nint,ndet,N_st 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 , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
double precision :: i_H_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 BEGIN_DOC
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution ! 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 == N_int)
ASSERT (Nint > 0) 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(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) h = diag_H_mat_elem(det_pert,Nint)
do i =1,N_st do i =1,N_st
if(CI_electronic_energy(i)>h.and.CI_electronic_energy(i).ne.0.d0)then 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 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 use bitmasks
implicit none implicit none
integer, intent(in) :: Nint,ndet,N_st 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 , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
double precision :: i_H_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 BEGIN_DOC
! compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution ! 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) ASSERT (Nint > 0)
PROVIDE CI_electronic_energy 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(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) h = diag_H_mat_elem(det_pert,Nint)
do i =1,N_st do i =1,N_st
if (i_H_psi_array(i) /= 0.d0) then if (i_H_psi_array(i) /= 0.d0) then

23
plugins/Perturbation/pert_sc2.irp.f
View File

@ -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 use bitmasks
implicit none implicit none
integer, intent(in) :: Nint,ndet,N_st 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) double precision :: i_H_psi_array(N_st)
integer :: idx_repeat(0:ndet) 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 BEGIN_DOC
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution ! 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 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 use bitmasks
implicit none implicit none
integer, intent(in) :: Nint,ndet,N_st 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) double precision :: i_H_psi_array(N_st)
integer :: idx_repeat(0:ndet) 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 BEGIN_DOC
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution ! 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 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 use bitmasks
implicit none implicit none
integer, intent(in) :: Nint,ndet,N_st 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 , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
double precision :: i_H_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 BEGIN_DOC
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution ! 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 == N_int)
ASSERT (Nint > 0) 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(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) h = diag_H_mat_elem(det_pert,Nint)
do i =1,N_st do i =1,N_st
if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then

6
plugins/Perturbation/pert_single.irp.f
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@ -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 use bitmasks
implicit none implicit none
integer, intent(in) :: Nint,ndet,N_st 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 , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
double precision :: i_H_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 BEGIN_DOC
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution ! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
! !

52
plugins/Perturbation/perturbation.template.f
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@ -2,7 +2,7 @@ BEGIN_SHELL [ /usr/bin/env python ]
import perturbation import perturbation
END_SHELL 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 implicit none
BEGIN_DOC BEGIN_DOC
! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply ! Applly pertubration ``$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, intent(in) :: Nint, N_st, buffer_size, i_generator
integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size) 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) :: 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, 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) 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 integer, external :: connected_to_ref
logical, external :: is_in_wavefunction 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 > 0)
ASSERT (Nint == N_int) ASSERT (Nint == N_int)
ASSERT (buffer_size >= 0) ASSERT (buffer_size >= 0)
ASSERT (minval(sum_norm_pert) >= 0.d0) ASSERT (minval(sum_norm_pert) >= 0.d0)
ASSERT (N_st > 0) ASSERT (N_st > 0)
do i = 1,buffer_size
c_ref = connected_to_ref(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det_generators) 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 (c_ref /= 0) then 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
if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then
cycle cycle
endif end if
if (is_in_wavefunction(buffer(1,1,i),Nint)) then if (is_in_wavefunction(buffer(1,1,i),Nint)) then
cycle cycle
@ -37,8 +71,10 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
integer :: degree integer :: degree
call get_excitation_degree(HF_bitmask,buffer(1,1,i),degree,N_int) 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), & call pt2_$PERT(buffer(1,1,i), &
c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st) c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) !!!!!!!!!!!!!!!!! MAUVAISE SIGNATURE PR LES AUTRES PT2_* !!!!!
do k = 1,N_st do k = 1,N_st
e_2_pert_buffer(k,i) = e_2_pert(k) e_2_pert_buffer(k,i) = e_2_pert(k)
@ -48,7 +84,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
sum_H_pert_diag(k) += H_pert_diag(k) sum_H_pert_diag(k) += H_pert_diag(k)
enddo enddo
enddo enddo buffer_loop
end end

2
scripts/generate_h_apply.py
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@ -205,7 +205,7 @@ class H_apply(object):
""" """
self.data["keys_work"] = """ 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, & 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,) """%(pert,)
self.data["finalization"] = """ self.data["finalization"] = """
""" """

35
src/Determinants/connected_to_ref.irp.f
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@ -154,6 +154,41 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
! END DEBUG is_in_wf ! END DEBUG is_in_wf
end 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) integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
use bitmasks use bitmasks
implicit none implicit none

145
src/Determinants/slater_rules.irp.f
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@ -763,8 +763,107 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
end end
subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
use bitmasks
implicit none
subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array) 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_nominilist(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
use bitmasks use bitmasks
implicit none implicit none
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
@ -800,6 +899,50 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
enddo enddo
end end
subroutine i_H_psi(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
! <key|H|psi> for the various Nstates
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,Ndet,idx)
call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx)
do ii=1,idx(0)
!i = idx_key(idx(ii))
i_in_key = idx(ii)
i_in_coef = idx_key(idx(ii))
!DEC$ 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
! ! enddo
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) subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_interaction,interactions)
use bitmasks use bitmasks
implicit none implicit none