LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Code Releases Activity

Minor fix

Browse Source
This commit is contained in:
Anthony Scemama 2019-06-28 00:04:12 +02:00
parent ae3a4929b6
commit a4d2e39978
2 changed files with 2 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
src/cipsi/cipsi.irp.f
View File

@ -13,6 +13,7 @@ subroutine run_cipsi
rss = memory_of_double(N_states)*4.d0 rss = memory_of_double(N_states)*4.d0
call check_mem(rss,irp_here) call check_mem(rss,irp_here)
N_iter = 1
allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states)) allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states))
double precision :: hf_energy_ref double precision :: hf_energy_ref

1
src/cipsi/stochastic_cipsi.irp.f
View File

@ -12,6 +12,7 @@ subroutine run_stochastic_cipsi
double precision, external :: memory_of_double double precision, external :: memory_of_double
PROVIDE H_apply_buffer_allocated N_generators_bitmask PROVIDE H_apply_buffer_allocated N_generators_bitmask
N_iter = 1
threshold_generators = 1.d0 threshold_generators = 1.d0
SOFT_TOUCH threshold_generators SOFT_TOUCH threshold_generators