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few mom opt

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This commit is contained in:
AbdAmmar 2024-03-11 10:21:59 +01:00
parent 7fc4c81485
commit d405aea957
3 changed files with 148 additions and 19 deletions
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99
plugins/local/bi_ort_ints/total_twoe_pot.irp.f
View File

@ -40,38 +40,95 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
END_DOC
implicit none
integer :: i, j, k, l, m, n, p, q
integer :: i, j, k, l, m, n, p, q, s, r
double precision :: t1, t2
double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
double precision, allocatable :: a_jkp(:,:,:), a_kpq(:,:,:), a_pqr(:,:,:)
print *, ' PROVIDING mo_bi_ortho_tc_two_e_chemist ...'
call wall_time(t1)
call print_memory_usage()
PROVIDE mo_r_coef mo_l_coef
PROVIDe ao_two_e_tc_tot
allocate(a2(ao_num,ao_num,ao_num,mo_num))
if(ao_to_mo_tc_n3) then
call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
, ao_two_e_tc_tot(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0 , a2(1,1,1,1), ao_num*ao_num*ao_num)
print*, ' memory scale of TC ao -> mo: O(N3) '
allocate(a1(ao_num,ao_num,mo_num,mo_num))
allocate(a_jkp(ao_num,ao_num,mo_num))
allocate(a_kpq(ao_num,mo_num,mo_num))
allocate(a_pqr(mo_num,mo_num,mo_num))
call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)
do s = 1, mo_num
mo_bi_ortho_tc_two_e_chemist(:,:,:,s) = 0.d0
deallocate(a2)
allocate(a2(ao_num,mo_num,mo_num,mo_num))
do l = 1, ao_num
call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)
call dgemm( 'T', 'N', ao_num*ao_num, mo_num, ao_num, 1.d0 &
, ao_two_e_tc_tot(1,1,1,l), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a_jkp(1,1,1), ao_num*ao_num)
call dgemm( 'T', 'N', ao_num*mo_num, mo_num, ao_num, 1.d0 &
, a_jkp(1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, a_kpq(1,1,1), ao_num*mo_num)
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a_kpq(1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a_pqr(1,1,1), mo_num*mo_num)
deallocate(a1)
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, q, r) &
!$OMP SHARED(s, l, mo_num, mo_bi_ortho_tc_two_e_chemist, mo_r_coef, a_pqr)
!$OMP DO COLLAPSE(2)
do p = 1, mo_num
do q = 1, mo_num
do r = 1, mo_num
mo_bi_ortho_tc_two_e_chemist(p,q,r,s) = mo_bi_ortho_tc_two_e_chemist(p,q,r,s) + mo_r_coef(l,s) * a_pqr(p,q,r)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,1), mo_num*mo_num*mo_num)
enddo ! l
enddo ! s
deallocate(a2)
deallocate(a_jkp, a_kpq, a_pqr)
else
print*, ' memory scale of TC ao -> mo: O(N4) '
allocate(a2(ao_num,ao_num,ao_num,mo_num))
call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
, ao_two_e_tc_tot(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a2(1,1,1,1), ao_num*ao_num*ao_num)
allocate(a1(ao_num,ao_num,mo_num,mo_num))
call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)
deallocate(a2)
allocate(a2(ao_num,mo_num,mo_num,mo_num))
call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)
deallocate(a1)
call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,1), mo_num*mo_num*mo_num)
deallocate(a2)
endif
!allocate(a1(mo_num,ao_num,ao_num,ao_num))
!a1 = 0.d0
@ -135,6 +192,10 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
!enddo
!deallocate(a1)
call wall_time(t2)
print *, ' WALL TIME for PROVIDING mo_bi_ortho_tc_two_e_chemist (min)', (t2-t1)/60.d0
call print_memory_usage()
END_PROVIDER
! ---

2
plugins/local/non_h_ints_mu/total_tc_int.irp.f
View File

@ -201,6 +201,8 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
!$OMP END DO
!$OMP END PARALLEL
call clear_ao_map()
if(tc_integ_type .eq. "numeric") then
FREE int2_grad1_u12_ao_num int2_grad1_u12_square_ao_num
endif

66
src/tools/print_detweights.irp.f Normal file
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@ -0,0 +1,66 @@
program print_detweights
implicit none
read_wf = .True.
touch read_wf
call main()
end
! ---
subroutine main()
implicit none
integer :: i
integer :: degree
integer :: ios
integer, allocatable :: deg(:), ii(:), deg_sorted(:)
double precision, allocatable :: c(:)
PROVIDE N_int
PROVIDE N_det
PROVIDE psi_det
PROVIDe psi_coef
allocate(deg(N_det), ii(N_det), deg_sorted(N_det), c(N_det))
do i = 1, N_det
call debug_det(psi_det(1,1,i), N_int)
call get_excitation_degree(psi_det(1,1,i), psi_det(1,1,1), degree, N_int)
ii (i) = i
deg(i) = degree
c (i) = dabs(psi_coef(i,1))
enddo
call dsort(c, ii, N_det)
do i = 1, N_det
deg_sorted(i) = deg(ii(i))
enddo
print *, ' saving psi'
! Writing output in binary format
open(unit=10, file="coef.bin", status="replace", action="write", iostat=ios, form="unformatted")
if(ios /= 0) then
print *, ' Error opening file!'
stop
endif
write(10) N_det
write(10) deg_sorted
write(10) c
close(10)
deallocate(deg, ii, deg_sorted, c)
end