diff --git a/src/SAMPLING/dmc_step.irp.f b/src/SAMPLING/dmc_step.irp.f index 7044080..27397bc 100644 --- a/src/SAMPLING/dmc_step.irp.f +++ b/src/SAMPLING/dmc_step.irp.f @@ -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) diff --git a/src/SAMPLING/fkmc_step.irp.f b/src/SAMPLING/fkmc_step.irp.f index 3f57d20..c7e0e95 100644 --- a/src/SAMPLING/fkmc_step.irp.f +++ b/src/SAMPLING/fkmc_step.irp.f @@ -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) diff --git a/src/SAMPLING/pdmc_step.irp.f b/src/SAMPLING/pdmc_step.irp.f index e4c3e70..484d7d8 100644 --- a/src/SAMPLING/pdmc_step.irp.f +++ b/src/SAMPLING/pdmc_step.irp.f @@ -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) diff --git a/src/SAMPLING/srmc_step.irp.f b/src/SAMPLING/srmc_step.irp.f index b34692f..914cc8a 100644 --- a/src/SAMPLING/srmc_step.irp.f +++ b/src/SAMPLING/srmc_step.irp.f @@ -90,8 +90,8 @@ for p in properties: print t.replace("$X",p[1]) END_SHELL - logical :: loop - integer*8 :: cpu0, cpu1, cpu2, count_rate, count_max + logical :: loop + integer*8 :: cpu0, cpu1, cpu2, count_rate, count_max loop = .True. call system_clock(cpu0, count_rate, count_max) @@ -320,7 +320,7 @@ END_SHELL if (cpu1 < cpu0) then cpu1 = cpu1+cpu0 endif - loop = dble(cpu1-cpu0)*dble(walk_num)/dble(count_rate) < block_time + loop = dble(cpu1-cpu0)/dble(count_rate) < block_time if (cpu1-cpu2 > count_rate) then integer :: do_run call get_running(do_run) diff --git a/src/det.irp.f b/src/det.irp.f index 92ae46e..9b1f6d0 100644 --- a/src/det.irp.f +++ b/src/det.irp.f @@ -1408,15 +1408,10 @@ END_PROVIDER endif det_alpha_value(det_i) = det_alpha_value_curr - do i=1,elec_alpha_num - !DIR$ 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 diff --git a/src/simulation.irp.f b/src/simulation.irp.f index d3ba571..88b74d0 100644 --- a/src/simulation.irp.f +++ b/src/simulation.irp.f @@ -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