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quantum_package
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Extract CAS

This commit is contained in:
Anthony Scemama 2016-04-11 10:39:27 +02:00
parent 3298edad85
commit 0821e76995
4 changed files with 22 additions and 17 deletions
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8
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
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@ -273,7 +273,8 @@ subroutine H_apply_dressed_pert_monoexc(key_in, hole_1,particl_1,i_generator,ipr
integer,parameter :: size_max = 3072
integer, intent(in) :: Ndet_generators
double precision, intent(in) :: delta_ij_generators_(Ndet_generators,Ndet_generators),E_ref
double precision, intent(in) :: E_ref
double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
integer ,intent(in) :: i_generator
@ -437,8 +438,9 @@ subroutine H_apply_dressed_pert(delta_ij_generators_, Ndet_generators,psi_det_g
integer, intent(in) :: Ndet_generators
integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators),E_ref
double precision, intent(in) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
double precision, intent(in) :: E_ref
double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
integer :: i_generator, nmax

14
plugins/Psiref_CAS/psi_ref.irp.f
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@ -26,20 +26,6 @@ use bitmasks
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_ref_coef_normalized, (psi_det_size,n_states) ]
implicit none
BEGIN_DOC
! Normalized coefficients of the reference
END_DOC
integer :: i,j,k
do k=1,N_states
do j=1,N_det_ref
psi_ref_coef_normalized(j,k) = psi_ref_coef(j,k)
enddo
call normalize(psi_ref_coef_normalized(1,k), N_det_ref)
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_ref_restart, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_ref_coef_restart, (psi_det_size,n_states) ]

1
plugins/Psiref_Utils/NEEDED_CHILDREN_MODULES
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@ -0,0 +1 @@
Bitmask Determinants

16
plugins/Psiref_Utils/psi_ref_utils.irp.f
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@ -27,6 +27,22 @@ BEGIN_PROVIDER [ double precision, psi_ref_coef_transp, (n_states,psi_det_size)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_ref_coef_normalized, (psi_det_size,n_states) ]
implicit none
BEGIN_DOC
! Normalized coefficients of the reference
END_DOC
integer :: i,j,k
do k=1,N_states
do j=1,N_det_ref
psi_ref_coef_normalized(j,k) = psi_ref_coef(j,k)
enddo
call normalize(psi_ref_coef_normalized(1,k), N_det_ref)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_non_ref_coef_transp, (n_states,psi_det_size) ]
implicit none
BEGIN_DOC