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https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Added integrals access benchmark
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@ -35,7 +35,8 @@ except ImportError:
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from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
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EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a")
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LIB = "" # join(QP_ROOT, "lib", "rdtsc.o")
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EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a")
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ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
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header = r"""#
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@ -94,7 +95,7 @@ def ninja_create_env_variable(pwd_config_file):
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l_string.append(str_)
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lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB")
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l_string.append("{0} = {1} {2}".format("LIB", lib_lapack, EZFIO_LIB))
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l_string.append("LIB = {0} {1} {2}".format(LIB, lib_lapack, EZFIO_LIB))
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l_string.append("")
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@ -291,6 +291,7 @@ double precision function get_mo_bielec_integral(i,j,k,l,map)
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PROVIDE mo_bielec_integrals_in_map
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!DIR$ FORCEINLINE
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call bielec_integrals_index(i,j,k,l,idx)
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!DIR$ FORCEINLINE
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call map_get(map,idx,tmp)
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get_mo_bielec_integral = dble(tmp)
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end
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@ -306,12 +307,13 @@ double precision function get_mo_bielec_integral_schwartz(i,j,k,l,map)
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type(map_type), intent(inout) :: map
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real(integral_kind) :: tmp
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PROVIDE mo_bielec_integrals_in_map
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!DIR$ FORCEINLINE
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if (mo_bielec_integral_schwartz(i,k)*mo_bielec_integral_schwartz(j,l) < mo_integrals_threshold) then
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tmp = 0.d0
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else
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if (mo_bielec_integral_schwartz(i,k)*mo_bielec_integral_schwartz(j,l) > mo_integrals_threshold) then
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!DIR$ FORCEINLINE
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call bielec_integrals_index(i,j,k,l,idx)
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!DIR$ FORCEINLINE
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call map_get(map,idx,tmp)
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else
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tmp = 0.d0
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endif
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get_mo_bielec_integral_schwartz = dble(tmp)
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end
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136
src/Integrals_Bielec/test_integrals.irp.f
Normal file
136
src/Integrals_Bielec/test_integrals.irp.f
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@ -0,0 +1,136 @@
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program bench_maps
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implicit none
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BEGIN_DOC
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! Performs timing benchmarks on integral access
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END_DOC
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integer :: i,j,k,l
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integer*8 :: ii,jj
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double precision :: r, cpu
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integer*8 :: cpu0, cpu1, count_rate, count_max
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PROVIDE mo_bielec_integrals_in_map
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print *, mo_tot_num, 'MOs'
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! Time random function
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call system_clock(cpu0, count_rate, count_max)
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do ii=1,100000000_8
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call random_number(r)
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i = int(r*mo_tot_num)+1
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call random_number(r)
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j = int(r*mo_tot_num)+1
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call random_number(r)
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k = int(r*mo_tot_num)+1
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call random_number(r)
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l = int(r*mo_tot_num)+1
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enddo
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call system_clock(cpu1, count_rate, count_max)
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cpu = (cpu1-cpu0)/count_rate
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print *, 'Random function : ', cpu/dble(ii)
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call system_clock(cpu0, count_rate, count_max)
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do ii=1,100000000_8
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call random_number(r)
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i = int(r*mo_tot_num)+1
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call random_number(r)
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j = int(r*mo_tot_num)+1
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call random_number(r)
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k = int(r*mo_tot_num)+1
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call random_number(r)
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l = int(r*mo_tot_num)+1
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call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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enddo
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call system_clock(cpu1, count_rate, count_max)
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cpu = -cpu + (cpu1 - cpu0)/count_rate
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print *, 'Random access : ', cpu/dble(ii)
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ii=0_8
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call system_clock(cpu0, count_rate, count_max)
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do jj=1,10
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do l=1,mo_tot_num
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do k=1,mo_tot_num
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do j=1,mo_tot_num
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do i=1,mo_tot_num
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ii += 1
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call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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enddo
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enddo
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enddo
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enddo
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enddo
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call system_clock(cpu1, count_rate, count_max)
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cpu = (cpu1 - cpu0)/count_rate
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print *, 'loop ijkl : ', cpu/dble(ii)
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ii=0
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call system_clock(cpu0, count_rate, count_max)
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do jj=1,10
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do l=1,mo_tot_num
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do j=1,mo_tot_num
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do k=1,mo_tot_num
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do i=1,mo_tot_num
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ii += 1
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call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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enddo
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enddo
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enddo
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enddo
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enddo
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call system_clock(cpu1, count_rate, count_max)
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cpu = (cpu1 - cpu0)/count_rate
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print *, 'loop ikjl : ', cpu/dble(ii)
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ii=0
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call system_clock(cpu0, count_rate, count_max)
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do jj=1,10
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do k=1,mo_tot_num
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do l=1,mo_tot_num
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do j=1,mo_tot_num
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do i=1,mo_tot_num
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ii += 1
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call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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enddo
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enddo
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enddo
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enddo
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enddo
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call system_clock(cpu1, count_rate, count_max)
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cpu = (cpu1 - cpu0)/count_rate
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print *, 'loop ijlk : ', cpu/dble(ii)
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ii=0
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call system_clock(cpu0, count_rate, count_max)
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do jj=1,10
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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do k=1,mo_tot_num
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do l=1,mo_tot_num
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ii += 1
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call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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enddo
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enddo
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enddo
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enddo
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enddo
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call system_clock(cpu1, count_rate, count_max)
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cpu = (cpu1 - cpu0)/count_rate
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print *, 'loop lkji : ', cpu/dble(ii)
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ii=0
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call system_clock(cpu0, count_rate, count_max)
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do jj=1,10
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do j=1,mo_tot_num
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do i=1,mo_tot_num
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do k=1,mo_tot_num
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do l=1,mo_tot_num
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ii += 1
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call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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enddo
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enddo
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enddo
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enddo
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enddo
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call system_clock(cpu1, count_rate, count_max)
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cpu = (cpu1 - cpu0)/count_rate
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print *, 'loop lkij : ', cpu/dble(ii)
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end
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