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Change 1.d-32 into 1.d-20 in pseudo

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Anthony Scemama 2022-06-10 11:34:40 +02:00
parent 5c66b316b9
commit a012a078cd
4 changed files with 21 additions and 19 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit 242151e03d1d6bf042387226431d82d35845686a Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0

2
src/ao_one_e_ints/pseudopot.f90
View File

@ -1869,7 +1869,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
qk = dble(q) qk = dble(q)
two_qkmp1 = 2.d0*(qk+mk)+1.d0 two_qkmp1 = 2.d0*(qk+mk)+1.d0
do k=0,q-1 do k=0,q-1
if (s_q_k < 1.d-32) then if (s_q_k < 1.d-20) then
s_q_k = 0.d0 s_q_k = 0.d0
exit exit
endif endif

16
src/mo_two_e_ints/mo_bi_integrals.irp.f
View File

@ -53,7 +53,7 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
! call four_idx_novvvv ! call four_idx_novvvv
call four_idx_novvvv_old call four_idx_novvvv_old
else else
if (ao_num*ao_num*ao_num*ao_num*32.d-6 < dble(qp_max_mem)) then if (dble(ao_num)**4 * 32.d-9 < dble(qp_max_mem)) then
call four_idx_dgemm call four_idx_dgemm
else else
call add_integrals_to_map(full_ijkl_bitmask_4) call add_integrals_to_map(full_ijkl_bitmask_4)
@ -247,14 +247,14 @@ subroutine add_integrals_to_map(mask_ijkl)
return return
endif endif
size_buffer = min(ao_num*ao_num*ao_num,16000000)
print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
double precision :: accu_bis double precision :: accu_bis
accu_bis = 0.d0 accu_bis = 0.d0
call wall_time(wall_1) call wall_time(wall_1)
size_buffer = min( (qp_max_mem/(nproc*5)),mo_num*mo_num*mo_num)
print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, & !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,& !$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, & !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
@ -265,6 +265,10 @@ subroutine add_integrals_to_map(mask_ijkl)
!$OMP mo_coef_transp_is_built, list_ijkl, & !$OMP mo_coef_transp_is_built, list_ijkl, &
!$OMP mo_coef_is_built, wall_1, & !$OMP mo_coef_is_built, wall_1, &
!$OMP mo_coef,mo_integrals_threshold,mo_integrals_map) !$OMP mo_coef,mo_integrals_threshold,mo_integrals_map)
thread_num = 0
!$ thread_num = omp_get_thread_num()
n_integrals = 0 n_integrals = 0
wall_0 = wall_1 wall_0 = wall_1
allocate(two_e_tmp_3(mo_num, n_j, n_k), & allocate(two_e_tmp_3(mo_num, n_j, n_k), &
@ -275,8 +279,6 @@ subroutine add_integrals_to_map(mask_ijkl)
buffer_i(size_buffer), & buffer_i(size_buffer), &
buffer_value(size_buffer) ) buffer_value(size_buffer) )
thread_num = 0
!$ thread_num = omp_get_thread_num()
!$OMP DO SCHEDULE(guided) !$OMP DO SCHEDULE(guided)
do l1 = 1,ao_num do l1 = 1,ao_num
two_e_tmp_3 = 0.d0 two_e_tmp_3 = 0.d0