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qmcchem
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Merge branch 'master' into develop 

Conflicts:
	src/SAMPLING/pdmc_step.irp.f
This commit is contained in:
Anthony Scemama 2016-12-28 17:00:15 +01:00
parent 4c42654401 bb4b75e86b
commit cd0ac76bae
5 changed files with 11 additions and 10 deletions
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5
src/SAMPLING/dmc_step.irp.f
View File

@ -248,14 +248,15 @@ END_SHELL
if (cpu1 < cpu0) then
cpu1 = cpu1+cpu0
endif
loop = dble(cpu1-cpu0) < dble(block_time)*dble(count_rate)
loop = dble(cpu1-cpu0)*dble(walk_num)/dble(count_rate) < block_time
if (cpu1-cpu2 > count_rate) then
integer :: do_run
call get_running(do_run)
loop = do_run == t_Running
loop = loop.and.(do_run == t_Running)
cpu2 = cpu1
endif
SOFT_TOUCH elec_coord_full_dmc psi_value psi_grad_psi_inv_x psi_grad_psi_inv_y psi_grad_psi_inv_z elec_coord
enddo

4
src/SAMPLING/fkmc_step.irp.f
View File

@ -319,11 +319,11 @@ END_SHELL
if (cpu1 < cpu0) then
cpu1 = cpu1+cpu0
endif
loop = dble(cpu1-cpu0) < dble(block_time)*dble(count_rate)
loop = dble(cpu1-cpu0)*dble(walk_num)/dble(count_rate) < block_time
if (cpu1-cpu2 > count_rate) then
integer :: do_run
call get_running(do_run)
loop = do_run == t_Running
loop = loop.and.(do_run == t_Running)
cpu2 = cpu1
endif

4
src/SAMPLING/pdmc_step.irp.f
View File

@ -280,11 +280,11 @@ END_SHELL
if (cpu1 < cpu0) then
cpu1 = cpu1+cpu0
endif
loop = dble(cpu1-cpu0) < dble(block_time)*dble(count_rate)
loop = dble(cpu1-cpu0)*dble(walk_num)/dble(count_rate) < block_time
if (cpu1-cpu2 > count_rate) then
integer :: do_run
call get_running(do_run)
loop = do_run == t_Running
loop = loop.and.(do_run == t_Running)
cpu2 = cpu1
endif

4
src/SAMPLING/srmc_step.irp.f
View File

@ -320,11 +320,11 @@ END_SHELL
if (cpu1 < cpu0) then
cpu1 = cpu1+cpu0
endif
loop = dble(cpu1-cpu0) < dble(block_time)*dble(count_rate)
loop = dble(cpu1-cpu0)*dble(walk_num)/dble(count_rate) < block_time
if (cpu1-cpu2 > count_rate) then
integer :: do_run
call get_running(do_run)
loop = do_run == t_Running
loop = loop.and.(do_run == t_Running)
cpu2 = cpu1
endif

4
src/SAMPLING/vmc_step.irp.f
View File

@ -132,11 +132,11 @@ END_SHELL
if (cpu1 < cpu0) then
cpu1 = cpu1+cpu0
endif
loop = dble(cpu1-cpu0)*dble(walk_num) < dble(block_time)*dble(count_rate)
loop = dble(cpu1-cpu0)*dble(walk_num)/dble(count_rate) < block_time
if (cpu1-cpu2 > count_rate) then
integer :: do_run
call get_running(do_run)
loop = do_run == t_Running
loop = loop.and.(do_run == t_Running)
cpu2 = cpu1
endif