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Manu 2015-01-09 17:11:31 +01:00
parent 28a733ef8d
commit 04206f8d31
4 changed files with 5 additions and 49 deletions
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4
src/CIS_dressed/CIS_providers.irp.f
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@ -102,7 +102,8 @@
BEGIN_PROVIDER[double precision, eigenvalues_CIS,(n_state_CIS)] BEGIN_PROVIDER[double precision, eigenvalues_CIS,(n_state_CIS)]
&BEGIN_PROVIDER[double precision, coefs_CIS, (size_psi_CIS,n_state_CIS)] &BEGIN_PROVIDER[double precision, coefs_CIS, (size_psi_CIS,n_state_CIS)]
&BEGIN_PROVIDER[double precision, s_2_CIS,(n_state_CIS)]
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
@ -133,6 +134,7 @@
coefs_CIS(k,i)=eigvectors(k,i) coefs_CIS(k,i)=eigvectors(k,i)
enddo enddo
call get_s2_u0(psi_CIS,coefs_tmp,size_psi_CIS,size_psi_CIS,s2) call get_s2_u0(psi_CIS,coefs_tmp,size_psi_CIS,size_psi_CIS,s2)
s_2_CIS(i) = s2
enddo enddo
END_PROVIDER END_PROVIDER

46
src/Dets/determinants.irp.f
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@ -213,52 +213,6 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
subroutine read_dets(det,Nint,Ndet)
use bitmasks
implicit none
BEGIN_DOC
! Reads the determinants from the EZFIO file
END_DOC
integer, intent(in) :: Nint,Ndet
integer(bit_kind), intent(out) :: det(Nint,2,Ndet)
integer*8, allocatable :: psi_det_read(:,:,:)
double precision, allocatable :: psi_coef_read(:,:)
integer*8 :: det_8(100)
integer(bit_kind) :: det_bk((100*8)/bit_kind)
integer :: N_int2
integer :: i,k
equivalence (det_8, det_bk)
call ezfio_get_determinants_N_int(N_int2)
ASSERT (N_int2 == Nint)
call ezfio_get_determinants_bit_kind(k)
ASSERT (k == bit_kind)
N_int2 = (Nint*bit_kind)/8
allocate (psi_det_read(N_int2,2,Ndet))
call ezfio_get_determinants_psi_det (psi_det_read)
! print*,'N_int2 = ',N_int2,N_int
! print*,'k',k,bit_kind
! print*,'psi_det_read = ',Ndet
do i=1,Ndet
do k=1,N_int2
det_8(k) = psi_det_read(k,1,i)
enddo
do k=1,Nint
det(k,1,i) = det_bk(k)
enddo
do k=1,N_int2
det_8(k) = psi_det_read(k,2,i)
enddo
do k=1,Nint
det(k,2,i) = det_bk(k)
enddo
enddo
deallocate(psi_det_read)
end
BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states_diag) ] BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states_diag) ]
implicit none implicit none

2
src/MonoInts/NEEDED_MODULES
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@ -1 +1 @@
AOs Electrons Ezfio_files MOs Nuclei Output Utils AOs Electrons Ezfio_files MOs Nuclei Output Utils

2
src/Utils/NEEDED_MODULES
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@ -1 +1 @@