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Renamed psi_generators in psi_det_generators

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This commit is contained in:
Anthony Scemama 2015-04-02 10:26:45 +02:00
parent a95adca2c7
commit c8c64a76ff
8 changed files with 42 additions and 45 deletions
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6
src/CAS_SD_selected/cas_sd.irp.f
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@ -62,17 +62,17 @@ program full_ci
print *, 'CAS determinants'
do i=1,N_det_generators
do k=i,N_det_generators
call get_excitation_degree(psi_generators(1,1,k),psi_det(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)
exc_max = max(exc_max,degree)
enddo
call debug_det(psi_generators(1,1,i),N_int)
call debug_det(psi_det_generators(1,1,i),N_int)
print *, ''
enddo
print *, 'Max excitation degree in the CAS :', exc_max
do i=1,N_det
in_cas = .False.
do k=1,N_det_generators
call get_excitation_degree(psi_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
in_cas = .True.
exit

32
src/Dets/H_apply_template.f
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@ -421,32 +421,32 @@ subroutine $subroutine($params_main)
do k=1,N_int
mask(k,ispin,s_hole) = &
iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,s_part) = &
iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
not(psi_generators(k,ispin,i_generator)) )
not(psi_det_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole1) = &
iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,d_part1) = &
iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
not(psi_generators(k,ispin,i_generator)) )
not(psi_det_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole2) = &
iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,d_part2) = &
iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
not(psi_generators(k,ispin,i_generator)) )
not(psi_det_generators(k,ispin,i_generator)) )
enddo
enddo
if($do_double_excitations)then
call $subroutine_diexc(psi_generators(1,1,i_generator), &
call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
mask(1,1,d_hole1), mask(1,1,d_part1), &
mask(1,1,d_hole2), mask(1,1,d_part2), &
i_generator, 0 $params_post)
endif
if($do_mono_excitations)then
call $subroutine_monoexc(psi_generators(1,1,i_generator), &
call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
mask(1,1,s_hole ), mask(1,1,s_part ), &
i_generator, 0 $params_post)
endif
@ -481,33 +481,33 @@ subroutine $subroutine($params_main)
do k=1,N_int
mask(k,ispin,s_hole) = &
iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,s_part) = &
iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
not(psi_generators(k,ispin,i_generator)) )
not(psi_det_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole1) = &
iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,d_part1) = &
iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
not(psi_generators(k,ispin,i_generator)) )
not(psi_det_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole2) = &
iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,d_part2) = &
iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
not (psi_generators(k,ispin,i_generator)) )
not (psi_det_generators(k,ispin,i_generator)) )
enddo
enddo
if($do_double_excitations)then
call $subroutine_diexc(psi_generators(1,1,i_generator), &
call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
mask(1,1,d_hole1), mask(1,1,d_part1), &
mask(1,1,d_hole2), mask(1,1,d_part2), &
i_generator, iproc $params_post)
endif
if($do_mono_excitations)then
call $subroutine_monoexc(psi_generators(1,1,i_generator), &
call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
mask(1,1,s_hole ), mask(1,1,s_part ), &
i_generator, iproc $params_post)
endif

8
src/Generators_CAS/generators.irp.f
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@ -31,7 +31,7 @@ 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_generators, (N_int,2,psi_det_size) ]
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the generator is the
@ -57,10 +57,10 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
if (good) then
m = m+1
do k=1,N_int
psi_generators(k,1,m) = psi_det(k,1,i)
psi_generators(k,2,m) = psi_det(k,2,i)
psi_det_generators(k,1,m) = psi_det(k,1,i)
psi_det_generators(k,2,m) = psi_det(k,2,i)
enddo
! call debug_det(psi_generators(1,1,m),N_int)
! call debug_det(psi_det_generators(1,1,m),N_int)
endif
enddo

8
src/Generators_full/generators.irp.f
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@ -34,7 +34,7 @@ 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_generators, (N_int,2,psi_det_size) ]
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the generator is the
@ -43,8 +43,8 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
integer :: i, k
do i=1,N_det
do k=1,N_int
psi_generators(k,1,i) = psi_det_sorted(k,1,i)
psi_generators(k,2,i) = psi_det_sorted(k,2,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)
enddo
enddo
@ -58,7 +58,7 @@ BEGIN_PROVIDER [integer, degree_max_generators]
integer :: i,degree
degree_max_generators = 0
do i = 1, N_det_generators
call get_excitation_degree(HF_bitmask,psi_generators(1,1,i),degree,N_int)
call get_excitation_degree(HF_bitmask,psi_det_generators(1,1,i),degree,N_int)
if(degree .gt. degree_max_generators)then
degree_max_generators = degree
endif

10
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_generators, (N_int,2,N_det_generators) ]
&BEGIN_PROVIDER [ double precision, psi_generators_coef, (N_det_generators,N_states)
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) ]
implicit none
BEGIN_DOC
! read wf
@ -29,11 +29,11 @@ END_PROVIDER
if(ifirst == 0)then
do i=1,N_det_generators
do k=1,N_int
psi_generators(k,1,i) = psi_det(k,1,i)
psi_generators(k,2,i) = psi_det(k,2,i)
psi_det_generators(k,1,i) = psi_det(k,1,i)
psi_det_generators(k,2,i) = psi_det(k,2,i)
enddo
do k = 1, N_states
psi_generators_coef(i,k) = psi_coef(i,k)
psi_coef_generators(i,k) = psi_coef(i,k)
enddo
enddo
ifirst = 1

2
src/MRCC/mrcc_dress.irp.f
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@ -20,7 +20,7 @@ subroutine mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nin
N_tq = 0
do i=1,N_selected
c_ref = connected_to_ref(det_buffer(1,1,i),psi_generators,Nint, &
c_ref = connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
i_generator,N_det_generators)
if (c_ref /= 0) then

4
src/Perturbation/perturbation_template.f
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@ -25,7 +25,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
ASSERT (N_st > 0)
do i = 1,buffer_size
c_ref = connected_to_ref(buffer(1,1,i),psi_generators,Nint,i_generator,N_det_generators)
c_ref = connected_to_ref(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det_generators)
if (c_ref /= 0) then
cycle
@ -76,7 +76,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
ASSERT (N_st > 0)
do i = 1,buffer_size
c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_generators,Nint,i_generator,N_det)
c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det)
if (c_ref /= 0) then
cycle

17
src/SingleRefMethod/generators.irp.f
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@ -9,19 +9,20 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
N_det_generators = 1
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_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) ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the generator is the
! Hartree-Fock determinant
END_DOC
psi_generators = 0_bit_kind
psi_det_generators = 0_bit_kind
integer :: i,j,k
integer :: degree
do i=1,N_int
psi_generators(i,1,1) = HF_bitmask(i,1)
psi_generators(i,2,1) = HF_bitmask(i,2)
psi_det_generators(i,1,1) = HF_bitmask(i,1)
psi_det_generators(i,2,1) = HF_bitmask(i,2)
enddo
do j=1,N_det
@ -32,12 +33,8 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
endif
end do
do j=2,k
psi_generators(:,:,j) = psi_det(:,:,j-1)
enddo
do j=k+1,N_det
psi_generators(:,:,j) = psi_det(:,:,j)
enddo
psi_det_generators(:,:,1) = psi_det(:,:,j)
psi_coef_generators(1,:) = psi_coef_generators(j,:)
END_PROVIDER