From a28a9d7d33260df4a955421421d9b41a3f763b8e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 19 Apr 2017 19:56:38 +0200 Subject: [PATCH] Better load balancing in Davidson --- src/Davidson/davidson_parallel.irp.f | 2 +- src/Integrals_Bielec/ao_bi_integrals.irp.f | 2 +- src/Integrals_Bielec/mo_bi_integrals.irp.f | 6 +++--- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/Davidson/davidson_parallel.irp.f b/src/Davidson/davidson_parallel.irp.f index 6c16a1fa..1afcb00a 100644 --- a/src/Davidson/davidson_parallel.irp.f +++ b/src/Davidson/davidson_parallel.irp.f @@ -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 diff --git a/src/Integrals_Bielec/ao_bi_integrals.irp.f b/src/Integrals_Bielec/ao_bi_integrals.irp.f index 196bfce4..4750d5a0 100644 --- a/src/Integrals_Bielec/ao_bi_integrals.irp.f +++ b/src/Integrals_Bielec/ao_bi_integrals.irp.f @@ -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' diff --git a/src/Integrals_Bielec/mo_bi_integrals.irp.f b/src/Integrals_Bielec/mo_bi_integrals.irp.f index 68c44210..05eb8dff 100644 --- a/src/Integrals_Bielec/mo_bi_integrals.irp.f +++ b/src/Integrals_Bielec/mo_bi_integrals.irp.f @@ -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