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Code Issues Releases Wiki Activity

Corrected CAS-SD bug

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This commit is contained in:
Anthony Scemama 2015-04-02 11:40:16 +02:00
parent c8c64a76ff
commit 2204bc4aba
8 changed files with 28 additions and 68 deletions
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4
scripts/generate_h_apply.py
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@ -220,7 +220,7 @@ class H_apply(object):
self.data["printout_always"] = """
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)
enddo
"""
@ -275,7 +275,7 @@ class H_apply(object):
if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
!$ call omp_set_lock(lck)
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
! pt2_old(k) = 0.d0
! pt2(k) = select_max(i_generator)

21
src/CAS_SD_selected/cas_sd.irp.f
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@ -57,9 +57,9 @@ program full_ci
! Check that it is a CAS-SD
logical :: in_cas
integer :: exc_max
integer :: exc_max, degree_min
exc_max = 0
print *, 'CAS determinants'
print *, 'CAS determinants : ', N_det_generators
do i=1,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)
@ -71,25 +71,16 @@ program full_ci
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)
if (degree == 0) then
in_cas = .True.
exit
endif
degree_min = min(degree_min,degree)
enddo
if (.not.in_cas) 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
if (degree_min > 2) then
print *, 'Error : This is not a CAS-SD : '
print *, 'CAS determinant:'
call debug_det(psi_det(1,1,i),N_int)
print *, 'Excited determinant:', degree
print *, 'Excited determinant:', degree_min
call debug_det(psi_det(1,1,k),N_int)
stop
endif
enddo
endif
enddo
end

12
src/Generators_CAS/generators.irp.f
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@ -15,9 +15,9 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
do k=1,N_int
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,1,1)) ) .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,2,1)) )
iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2)) )
enddo
if (good) then
exit
@ -31,7 +31,8 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
call write_int(output_dets,N_det_generators,'Number of generators')
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
BEGIN_DOC
! 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
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,1,1)) ) .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,2,1)) )
iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) )
enddo
if (good) then
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,2,m) = psi_det(k,2,i)
enddo
psi_coef_generators(m,:) = psi_coef(m,:)
! call debug_det(psi_det_generators(1,1,m),N_int)
endif
enddo

4
src/Generators_full/generators.irp.f
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@ -34,7 +34,8 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
call write_int(output_dets,N_det_generators,'Number of generators')
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
BEGIN_DOC
! 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,2,i) = psi_det_sorted(k,2,i)
enddo
psi_coef_generators(i,:) = psi_coef_sorted(i,:)
enddo
END_PROVIDER

4
src/Generators_restart/generators.irp.f
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@ -17,8 +17,8 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det_generators) ]
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det_generators,N_states) ]
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
BEGIN_DOC
! read wf

38
src/MRCC/mrcc_dress.irp.f
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@ -53,22 +53,6 @@ subroutine mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nin
double precision :: haj
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
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)
@ -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(j), idx(k),m) += haj*hka* f(m)
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
@ -196,13 +165,6 @@ 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
deallocate(eigenvectors,eigenvalues)
endif

3
src/Makefile.common
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@ -8,6 +8,9 @@ default:
veryclean:
clean_modules.sh
clean:
IN_MAKE=1 make clean
else # Called by scripts/build_module.sh
default: all .gitignore

2
src/SingleRefMethod/generators.irp.f
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@ -10,7 +10,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
END_PROVIDER
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
BEGIN_DOC
! For Single reference wave functions, the generator is the