LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 04:14:07 +01:00
Code Issues Releases Wiki Activity

Removed ZMQ_PUSH

Browse Source
This commit is contained in:
Anthony Scemama 2017-12-18 11:05:12 +01:00
parent 0fefc7c20e
commit a8254ef73c
6 changed files with 23 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
config/travis.cfg
View File

@ -13,7 +13,7 @@
FC : gfortran -ffree-line-length-none -I . -g
LAPACK_LIB : -llapack -lrefblas -ltmglib
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DZMQ_PUSH
IRPF90_FLAGS : --ninja --align=32 --assert
# Global options
################

9
src/Determinants/EZFIO.cfg
View File

@ -115,7 +115,14 @@ default: False
[n_det_max_stored]
type: Det_number_max
doc: Maximum number of determinants for which the full H matrix is stored. Be careful, the memory requested scales as 10*n_det_max_stored**2. For instance, 90000 determinants represent a matrix of size 60 Gb.
doc: Maximum number of determinants for which the full h matrix is stored. be careful, the memory requested scales as 10*n_det_max_stored**2. for instance, 90000 determinants represent a matrix of size 60 Gb.
interface: ezfio,provider,ocaml
default: 90000
[state_average_weight]
type: Strictly_positive_float
doc: Weight of the states in state-average calculations.
interface: ezfio,provider,ocaml
default: 1.
size: (determinants.n_states)

13
src/Determinants/density_matrix.irp.f
View File

@ -121,7 +121,8 @@ END_PROVIDER
!$OMP mo_tot_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns, &
!$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns, &
!$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique, &
!$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values)
!$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values, &
!$OMP N_det_alpha_unique,N_det_beta_unique,irp_here)
allocate(tmp_a(mo_tot_num,mo_tot_num,N_states), tmp_b(mo_tot_num,mo_tot_num,N_states) )
tmp_a = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
@ -365,7 +366,15 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
BEGIN_DOC
! Weights in the state-average calculation of the density matrix
END_DOC
state_average_weight = 1.d0/dble(N_states)
logical :: exists
state_average_weight = 0.d0
call ezfio_has_state_average_weight(exists)
if (exists) then
call ezfio_get_state_average_weight(state_average_weight)
endif
state_average_weight = state_average_weight+1.d-31
state_average_weight = state_average_weight/(sum(state_average_weight))
END_PROVIDER

2
src/Determinants/determinants.irp.f
View File

@ -177,7 +177,6 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
integer :: i,k, N_int2
logical :: exists
double precision, allocatable :: psi_coef_read(:,:)
character*(64) :: label
PROVIDE read_wf N_det mo_label ezfio_filename
@ -200,6 +199,7 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
if (exists) then
double precision, allocatable :: psi_coef_read(:,:)
allocate (psi_coef_read(N_det,N_states))
call ezfio_get_determinants_psi_coef(psi_coef_read)
do k=1,N_states

2
src/FourIdx/four_index_slave.irp.f
View File

@ -101,7 +101,7 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, &
tmp=value(ik)
if (tmp /= 0.d0) then
a_array_ik(ii) = ik
a_array_j(ii) = int(iand(j,32767),2) ! Warning: integer*2
a_array_j(ii) = int(j,2) ! Warning: integer*2
a_array_value(ii) = tmp
ii=ii+1_8
endif

2
src/ZMQ/utils.irp.f
View File

@ -701,7 +701,7 @@ integer function disconnect_from_taskserver(zmq_to_qp_run_socket, worker_id)
integer, intent(in) :: worker_id
integer :: rc, sze
character*(64) :: message, reply, state
character*(512) :: message, reply, state
disconnect_from_taskserver = 0