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qmcchem
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Fixed duration of a block

This commit is contained in:
Anthony Scemama 2017-10-12 15:51:15 +02:00
parent cf003c3e08
commit 074bfc1705
6 changed files with 15 additions and 25 deletions
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2
src/SAMPLING/dmc_step.irp.f
View File

@ -248,7 +248,7 @@ END_SHELL
if (cpu1 < cpu0) then
cpu1 = cpu1+cpu0
endif
loop = dble(cpu1-cpu0)*dble(walk_num)/dble(count_rate) < block_time
loop = dble(cpu1-cpu0)/dble(count_rate) < block_time
if (cpu1-cpu2 > count_rate) then
integer :: do_run
call get_running(do_run)

2
src/SAMPLING/fkmc_step.irp.f
View File

@ -319,7 +319,7 @@ END_SHELL
if (cpu1 < cpu0) then
cpu1 = cpu1+cpu0
endif
loop = dble(cpu1-cpu0)*dble(walk_num)/dble(count_rate) < block_time
loop = dble(cpu1-cpu0)/dble(count_rate) < block_time
if (cpu1-cpu2 > count_rate) then
integer :: do_run
call get_running(do_run)

2
src/SAMPLING/pdmc_step.irp.f
View File

@ -280,7 +280,7 @@ END_SHELL
if (cpu1 < cpu0) then
cpu1 = cpu1+cpu0
endif
loop = dble(cpu1-cpu0)*dble(walk_num)/dble(count_rate) < block_time
loop = dble(cpu1-cpu0)/dble(count_rate) < block_time
if (cpu1-cpu2 > count_rate) then
integer :: do_run
call get_running(do_run)

6
src/SAMPLING/srmc_step.irp.f
View File

@ -90,8 +90,8 @@ for p in properties:
print t.replace("$X",p[1])
END_SHELL
logical :: loop
integer*8 :: cpu0, cpu1, cpu2, count_rate, count_max
logical :: loop
integer*8 :: cpu0, cpu1, cpu2, count_rate, count_max
loop = .True.
call system_clock(cpu0, count_rate, count_max)
@ -320,7 +320,7 @@ END_SHELL
if (cpu1 < cpu0) then
cpu1 = cpu1+cpu0
endif
loop = dble(cpu1-cpu0)*dble(walk_num)/dble(count_rate) < block_time
loop = dble(cpu1-cpu0)/dble(count_rate) < block_time
if (cpu1-cpu2 > count_rate) then
integer :: do_run
call get_running(do_run)

26
src/det.irp.f
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@ -1408,15 +1408,10 @@ END_PROVIDER
endif
det_alpha_value(det_i) = det_alpha_value_curr
do i=1,elec_alpha_num
!DIR$ VECTOR ALIGNED
do k=1,4
det_alpha_grad_lapl(k,i,det_i) = det_alpha_grad_lapl_curr(k,i)
enddo
if (do_pseudo) then
det_alpha_pseudo(i,det_i) = det_alpha_pseudo_curr(i)
endif
enddo
det_alpha_grad_lapl(:,:,det_i) = det_alpha_grad_lapl_curr(:,:)
if (do_pseudo) then
det_alpha_pseudo(:,det_i) = det_alpha_pseudo_curr(:)
endif
enddo
@ -1460,15 +1455,10 @@ END_PROVIDER
endif
det_beta_value(det_j) = det_beta_value_curr
!DIR$ LOOP COUNT (200)
do i=elec_alpha_num+1,elec_num
do k=1,4
det_beta_grad_lapl(k,i,det_j) = det_beta_grad_lapl_curr(k,i)
enddo
if (do_pseudo) then
det_beta_pseudo(i,det_j) = det_beta_pseudo_curr(i)
endif
enddo
det_beta_grad_lapl(:,:,det_j) = det_beta_grad_lapl_curr(:,:)
if (do_pseudo) then
det_beta_pseudo(:,det_j) = det_beta_pseudo_curr(:)
endif
enddo

2
src/simulation.irp.f
View File

@ -264,7 +264,7 @@ END_PROVIDER
nucl_fitcusp_factor = 0.
call get_simulation_nucl_fitcusp_factor(nucl_fitcusp_factor)
do_nucl_fitcusp = nucl_fitcusp_factor > 0.
call info(irp_here,'nucl_fitcusp_factor',nucl_fitcusp_factor)
call rinfo(irp_here,'nucl_fitcusp_factor',nucl_fitcusp_factor)
END_PROVIDER