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Better load balancing in Davidson

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This commit is contained in:
Anthony Scemama 2017-04-19 19:56:38 +02:00
parent cbf8c54d70
commit a28a9d7d33
3 changed files with 5 additions and 5 deletions
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2
src/Davidson/davidson_parallel.irp.f
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@ -344,7 +344,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
integer :: istep, imin, imax, ishift
double precision :: w, max_workload, N_det_inv, di
max_workload = N_det_beta_unique+N_det_alpha_unique
max_workload = 200000.d0
w = 0.d0
istep=4
ishift=0

2
src/Integrals_Bielec/ao_bi_integrals.irp.f
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@ -350,7 +350,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
integral = ao_bielec_integral(1,1,1,1)
real :: map_mb
double precision :: map_mb
PROVIDE read_ao_integrals disk_access_ao_integrals
if (read_ao_integrals) then
print*,'Reading the AO integrals'

6
src/Integrals_Bielec/mo_bi_integrals.irp.f
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@ -198,7 +198,7 @@ subroutine add_integrals_to_map(mask_ijkl)
integer :: size_buffer
integer(key_kind),allocatable :: buffer_i(:)
real(integral_kind),allocatable :: buffer_value(:)
real :: map_mb
double precision :: map_mb
integer :: i1,j1,k1,l1, ii1, kmax, thread_num
integer :: i2,i3,i4
@ -505,7 +505,7 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
integer :: size_buffer
integer(key_kind),allocatable :: buffer_i(:)
real(integral_kind),allocatable :: buffer_value(:)
real :: map_mb
double precision :: map_mb
integer :: i1,j1,k1,l1, ii1, kmax, thread_num
integer :: i2,i3,i4
@ -819,7 +819,7 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
integer :: size_buffer
integer(key_kind),allocatable :: buffer_i(:)
real(integral_kind),allocatable :: buffer_value(:)
real :: map_mb
double precision :: map_mb
integer :: i1,j1,k1,l1, ii1, kmax, thread_num
integer :: i2,i3,i4