mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Restart does not work
This commit is contained in:
parent
33e8f41268
commit
0385ded0e4
@ -31,10 +31,9 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
||||
integer :: iproc
|
||||
integer(omp_lock_kind), save :: lck, ifirst=0
|
||||
if (ifirst == 0) then
|
||||
ifirst=1
|
||||
!$ call omp_init_lock(lck)
|
||||
ifirst=1
|
||||
endif
|
||||
PROVIDE H_apply_threshold
|
||||
|
||||
$initialization
|
||||
|
||||
@ -279,7 +278,6 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator $parameters
|
||||
ifirst=1
|
||||
!$ call omp_init_lock(lck)
|
||||
endif
|
||||
PROVIDE H_apply_threshold
|
||||
|
||||
$initialization
|
||||
|
||||
@ -383,7 +381,7 @@ subroutine $subroutine($params_main)
|
||||
integer :: ispin, k
|
||||
|
||||
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_selectors psi_generators
|
||||
PROVIDE psi_det_sorted_bit coef_hf_selector
|
||||
PROVIDE psi_det_sorted_bit coef_hf_selector psi_det psi_coef H_apply_threshold
|
||||
|
||||
nmax = ( N_det_generators/nproc ) *nproc
|
||||
call wall_time(wall_1)
|
||||
|
@ -55,7 +55,16 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
|
||||
BEGIN_DOC
|
||||
! Size of the psi_det/psi_coef arrays
|
||||
END_DOC
|
||||
psi_det_size = 1000*N_states
|
||||
PROVIDE ezfio_filename
|
||||
logical :: exists
|
||||
call ezfio_has_determinants_n_det(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_determinants_n_det(psi_det_size)
|
||||
else
|
||||
psi_det_size = 1
|
||||
endif
|
||||
psi_det_size = max(psi_det_size,10000)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
|
||||
@ -64,13 +73,8 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
|
||||
! The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
||||
! is empty
|
||||
END_DOC
|
||||
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, i
|
||||
integer :: i
|
||||
logical :: exists
|
||||
equivalence (det_8, det_bk)
|
||||
|
||||
call ezfio_has_determinants_N_int(exists)
|
||||
if (exists) then
|
||||
@ -79,15 +83,12 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
|
||||
call ezfio_has_determinants_N_det(exists)
|
||||
if (exists) then
|
||||
call ezfio_has_determinants_N_states(exists)
|
||||
if (exists) then
|
||||
call ezfio_has_determinants_psi_coef(exists)
|
||||
if (exists) then
|
||||
call ezfio_has_determinants_psi_det(exists)
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
|
||||
if (exists) then
|
||||
call read_dets(psi_det,N_int,N_det)
|
||||
@ -102,6 +103,7 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
|
||||
END_PROVIDER
|
||||
|
||||
subroutine read_dets(det,Nint,Ndet)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reads the determinants from the EZFIO file
|
||||
@ -118,24 +120,24 @@ subroutine read_dets(det,Nint,Ndet)
|
||||
equivalence (det_8, det_bk)
|
||||
|
||||
call ezfio_get_determinants_N_int(N_int2)
|
||||
ASSERT (N_int2 == N_int)
|
||||
ASSERT (N_int2 == Nint)
|
||||
call ezfio_get_determinants_bit_kind(k)
|
||||
ASSERT (k == bit_kind)
|
||||
|
||||
N_int2 = (N_int*bit_kind)/8
|
||||
allocate (psi_det_read(N_int2,2,N_det))
|
||||
N_int2 = (Nint*bit_kind)/8
|
||||
allocate (psi_det_read(N_int2,2,Ndet))
|
||||
call ezfio_get_determinants_psi_det (psi_det_read)
|
||||
do i=1,N_det
|
||||
do i=1,Ndet
|
||||
do k=1,N_int2
|
||||
det_8(k) = psi_det_read(k,1,i)
|
||||
enddo
|
||||
do k=1,N_int
|
||||
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,N_int
|
||||
do k=1,Nint
|
||||
det(k,2,i) = det_bk(k)
|
||||
enddo
|
||||
enddo
|
||||
@ -177,6 +179,7 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
|
||||
|
||||
endif
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
@ -10,9 +10,6 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
|
Loading…
Reference in New Issue
Block a user