mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Corrected CAS-SD bug
This commit is contained in:
parent
c8c64a76ff
commit
2204bc4aba
@ -220,7 +220,7 @@ class H_apply(object):
|
|||||||
|
|
||||||
self.data["printout_always"] = """
|
self.data["printout_always"] = """
|
||||||
do k=1,N_st
|
do k=1,N_st
|
||||||
norm_psi(k) = norm_psi(k) + psi_coef(i_generator,k)*psi_coef(i_generator,k)
|
norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
|
||||||
delta_pt2(k) = pt2(k) - pt2_old(k)
|
delta_pt2(k) = pt2(k) - pt2_old(k)
|
||||||
enddo
|
enddo
|
||||||
"""
|
"""
|
||||||
@ -275,7 +275,7 @@ class H_apply(object):
|
|||||||
if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
|
if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
|
||||||
!$ call omp_set_lock(lck)
|
!$ call omp_set_lock(lck)
|
||||||
do k=1,N_st
|
do k=1,N_st
|
||||||
norm_psi(k) = norm_psi(k) + psi_coef(i_generator,k)*psi_coef(i_generator,k)
|
norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
|
||||||
! delta_pt2(k) = 0.d0
|
! delta_pt2(k) = 0.d0
|
||||||
! pt2_old(k) = 0.d0
|
! pt2_old(k) = 0.d0
|
||||||
! pt2(k) = select_max(i_generator)
|
! pt2(k) = select_max(i_generator)
|
||||||
|
@ -57,9 +57,9 @@ program full_ci
|
|||||||
|
|
||||||
! Check that it is a CAS-SD
|
! Check that it is a CAS-SD
|
||||||
logical :: in_cas
|
logical :: in_cas
|
||||||
integer :: exc_max
|
integer :: exc_max, degree_min
|
||||||
exc_max = 0
|
exc_max = 0
|
||||||
print *, 'CAS determinants'
|
print *, 'CAS determinants : ', N_det_generators
|
||||||
do i=1,N_det_generators
|
do i=1,N_det_generators
|
||||||
do k=i,N_det_generators
|
do k=i,N_det_generators
|
||||||
call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators(1,1,i),degree,N_int)
|
call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators(1,1,i),degree,N_int)
|
||||||
@ -71,25 +71,16 @@ program full_ci
|
|||||||
print *, 'Max excitation degree in the CAS :', exc_max
|
print *, 'Max excitation degree in the CAS :', exc_max
|
||||||
do i=1,N_det
|
do i=1,N_det
|
||||||
in_cas = .False.
|
in_cas = .False.
|
||||||
|
degree_min = 1000
|
||||||
do k=1,N_det_generators
|
do k=1,N_det_generators
|
||||||
call get_excitation_degree(psi_det_generators(1,1,k),psi_det(1,1,i),degree,N_int)
|
call get_excitation_degree(psi_det_generators(1,1,k),psi_det(1,1,i),degree,N_int)
|
||||||
if (degree == 0) then
|
degree_min = min(degree_min,degree)
|
||||||
in_cas = .True.
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
enddo
|
enddo
|
||||||
if (.not.in_cas) then
|
if (degree_min > 2) then
|
||||||
do k=i,N_det
|
|
||||||
call get_excitation_degree(psi_det(1,1,k),psi_det(1,1,i),degree,N_int)
|
|
||||||
if (degree > exc_max+2) then
|
|
||||||
print *, 'Error : This is not a CAS-SD : '
|
print *, 'Error : This is not a CAS-SD : '
|
||||||
print *, 'CAS determinant:'
|
print *, 'Excited determinant:', degree_min
|
||||||
call debug_det(psi_det(1,1,i),N_int)
|
|
||||||
print *, 'Excited determinant:', degree
|
|
||||||
call debug_det(psi_det(1,1,k),N_int)
|
call debug_det(psi_det(1,1,k),N_int)
|
||||||
stop
|
stop
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
end
|
end
|
||||||
|
@ -15,9 +15,9 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
|
|||||||
do k=1,N_int
|
do k=1,N_int
|
||||||
good = good .and. ( &
|
good = good .and. ( &
|
||||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
|
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
|
||||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
|
iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) ) .and. ( &
|
||||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
|
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
|
||||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
|
iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2)) )
|
||||||
enddo
|
enddo
|
||||||
if (good) then
|
if (good) then
|
||||||
exit
|
exit
|
||||||
@ -32,6 +32,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! For Single reference wave functions, the generator is the
|
! For Single reference wave functions, the generator is the
|
||||||
@ -46,9 +47,9 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
|||||||
do k=1,N_int
|
do k=1,N_int
|
||||||
good = good .and. ( &
|
good = good .and. ( &
|
||||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
|
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
|
||||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
|
iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( &
|
||||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
|
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
|
||||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
|
iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) )
|
||||||
enddo
|
enddo
|
||||||
if (good) then
|
if (good) then
|
||||||
exit
|
exit
|
||||||
@ -60,6 +61,7 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
|||||||
psi_det_generators(k,1,m) = psi_det(k,1,i)
|
psi_det_generators(k,1,m) = psi_det(k,1,i)
|
||||||
psi_det_generators(k,2,m) = psi_det(k,2,i)
|
psi_det_generators(k,2,m) = psi_det(k,2,i)
|
||||||
enddo
|
enddo
|
||||||
|
psi_coef_generators(m,:) = psi_coef(m,:)
|
||||||
! call debug_det(psi_det_generators(1,1,m),N_int)
|
! call debug_det(psi_det_generators(1,1,m),N_int)
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
|
@ -35,6 +35,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! For Single reference wave functions, the generator is the
|
! For Single reference wave functions, the generator is the
|
||||||
@ -46,6 +47,7 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
|||||||
psi_det_generators(k,1,i) = psi_det_sorted(k,1,i)
|
psi_det_generators(k,1,i) = psi_det_sorted(k,1,i)
|
||||||
psi_det_generators(k,2,i) = psi_det_sorted(k,2,i)
|
psi_det_generators(k,2,i) = psi_det_sorted(k,2,i)
|
||||||
enddo
|
enddo
|
||||||
|
psi_coef_generators(i,:) = psi_coef_sorted(i,:)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
@ -17,8 +17,8 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det_generators) ]
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
||||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det_generators,N_states) ]
|
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! read wf
|
! read wf
|
||||||
|
@ -53,22 +53,6 @@ subroutine mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nin
|
|||||||
double precision :: haj
|
double precision :: haj
|
||||||
double precision :: f(N_states)
|
double precision :: f(N_states)
|
||||||
|
|
||||||
|
|
||||||
! call i_h_j(psi_det(1,1,1), psi_det(1,1,64),Nint,hka)
|
|
||||||
! call debug_det(psi_det(1,1,1), N_int)
|
|
||||||
! call debug_det(psi_det(1,1,64), N_int)
|
|
||||||
double precision :: phase
|
|
||||||
integer :: exc(0:2,2,2)
|
|
||||||
! call get_excitation(psi_det(1,1,1),psi_det(1,1,64),exc,degree(1),phase,Nint)
|
|
||||||
integer :: h1, p1, h2, p2, s1, s2
|
|
||||||
! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
|
||||||
! print *, hka
|
|
||||||
! print *, h1, p1, h2, p2
|
|
||||||
! print *, s1, s2
|
|
||||||
! pause
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
do i=1,N_tq
|
do i=1,N_tq
|
||||||
call get_excitation_degree_vector(psi_sd,tq(1,1,i),degree,Nint,Ndet_sd,idx)
|
call get_excitation_degree_vector(psi_sd,tq(1,1,i),degree,Nint,Ndet_sd,idx)
|
||||||
call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa)
|
call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa)
|
||||||
@ -83,21 +67,6 @@ subroutine mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nin
|
|||||||
delta_ij_sd_(idx(k), idx(j),m) += haj*hka* f(m)
|
delta_ij_sd_(idx(k), idx(j),m) += haj*hka* f(m)
|
||||||
delta_ij_sd_(idx(j), idx(k),m) += haj*hka* f(m)
|
delta_ij_sd_(idx(j), idx(k),m) += haj*hka* f(m)
|
||||||
enddo
|
enddo
|
||||||
call get_excitation(tq(1,1,i),psi_sd(1,1,idx(j)),exc,degree(1),phase,Nint)
|
|
||||||
call decode_exc(exc,degree(1),h1,p1,h2,p2,s1,s2)
|
|
||||||
if ( (h1 == 1).and. &
|
|
||||||
(p1 == 6).and. &
|
|
||||||
(h2 == 1).and. &
|
|
||||||
(p2 == 6).and. &
|
|
||||||
(s1 == 1).and. &
|
|
||||||
(s2 == 2) ) then
|
|
||||||
call debug_det(tq(1,1,i), N_int)
|
|
||||||
call debug_det(psi_sd(1,1,idx(j)), N_int)
|
|
||||||
print *, haj
|
|
||||||
pause
|
|
||||||
endif
|
|
||||||
|
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -196,13 +165,6 @@ END_PROVIDER
|
|||||||
exit
|
exit
|
||||||
endif
|
endif
|
||||||
enddo
|
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
|
|
||||||
deallocate(eigenvectors,eigenvalues)
|
deallocate(eigenvectors,eigenvalues)
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
@ -8,6 +8,9 @@ default:
|
|||||||
veryclean:
|
veryclean:
|
||||||
clean_modules.sh
|
clean_modules.sh
|
||||||
|
|
||||||
|
clean:
|
||||||
|
IN_MAKE=1 make clean
|
||||||
|
|
||||||
else # Called by scripts/build_module.sh
|
else # Called by scripts/build_module.sh
|
||||||
|
|
||||||
default: all .gitignore
|
default: all .gitignore
|
||||||
|
@ -10,7 +10,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
||||||
&BEGIN_PROVIDER [ integer(bit_kind), psi_coef_generators, (1,N_states) ]
|
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! For Single reference wave functions, the generator is the
|
! For Single reference wave functions, the generator is the
|
||||||
|
Loading…
Reference in New Issue
Block a user