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BI-AO --> BI-MO with DGEMM

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This commit is contained in:
Abdallah Ammar 2023-06-22 22:04:57 +02:00
parent 5a5071f248
commit 3940eaeb78
3 changed files with 138 additions and 57 deletions
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150
src/bi_ort_ints/total_twoe_pot.irp.f
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@ -80,6 +80,8 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
enddo enddo
enddo enddo
FREE ao_tc_int_chemist
endif endif
END_PROVIDER END_PROVIDER
@ -128,69 +130,99 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
implicit none implicit none
integer :: i, j, k, l, m, n, p, q integer :: i, j, k, l, m, n, p, q
double precision, allocatable :: mo_tmp_1(:,:,:,:), mo_tmp_2(:,:,:,:) double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
allocate(mo_tmp_1(mo_num,ao_num,ao_num,ao_num)) PROVIDE mo_r_coef mo_l_coef
mo_tmp_1 = 0.d0
do m = 1, ao_num allocate(a2(ao_num,ao_num,ao_num,mo_num))
do p = 1, ao_num
do n = 1, ao_num
do q = 1, ao_num
do k = 1, mo_num
! (k n|p m) = sum_q c_qk * (q n|p m)
mo_tmp_1(k,n,p,m) += mo_l_coef_transp(k,q) * ao_two_e_tc_tot(q,n,p,m)
enddo
enddo
enddo
enddo
enddo
allocate(mo_tmp_2(mo_num,mo_num,ao_num,ao_num)) call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
mo_tmp_2 = 0.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)
do m = 1, ao_num allocate(a1(ao_num,ao_num,mo_num,mo_num))
do p = 1, ao_num
do n = 1, ao_num
do i = 1, mo_num
do k = 1, mo_num
! (k i|p m) = sum_n c_ni * (k n|p m)
mo_tmp_2(k,i,p,m) += mo_r_coef_transp(i,n) * mo_tmp_1(k,n,p,m)
enddo
enddo
enddo
enddo
enddo
deallocate(mo_tmp_1)
allocate(mo_tmp_1(mo_num,mo_num,mo_num,ao_num)) call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
mo_tmp_1 = 0.d0 , a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
do m = 1, ao_num , 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)
do p = 1, ao_num
do l = 1, mo_num
do i = 1, mo_num
do k = 1, mo_num
mo_tmp_1(k,i,l,m) += mo_l_coef_transp(l,p) * mo_tmp_2(k,i,p,m)
enddo
enddo
enddo
enddo
enddo
deallocate(mo_tmp_2)
mo_bi_ortho_tc_two_e_chemist = 0.d0 deallocate(a2)
do m = 1, ao_num allocate(a2(ao_num,mo_num,mo_num,mo_num))
do j = 1, mo_num
do l = 1, mo_num call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
do i = 1, mo_num , a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
do k = 1, mo_num , 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)
mo_bi_ortho_tc_two_e_chemist(k,i,l,j) += mo_r_coef_transp(j,m) * mo_tmp_1(k,i,l,m)
enddo deallocate(a1)
enddo
enddo call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
enddo , a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
enddo , 0.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,1), mo_num*mo_num*mo_num)
deallocate(mo_tmp_1)
deallocate(a2)
!allocate(a1(mo_num,ao_num,ao_num,ao_num))
!a1 = 0.d0
!do m = 1, ao_num
! do p = 1, ao_num
! do n = 1, ao_num
! do q = 1, ao_num
! do k = 1, mo_num
! ! (k n|p m) = sum_q c_qk * (q n|p m)
! a1(k,n,p,m) += mo_l_coef_transp(k,q) * ao_two_e_tc_tot(q,n,p,m)
! enddo
! enddo
! enddo
! enddo
!enddo
!allocate(a2(mo_num,mo_num,ao_num,ao_num))
!a2 = 0.d0
!do m = 1, ao_num
! do p = 1, ao_num
! do n = 1, ao_num
! do i = 1, mo_num
! do k = 1, mo_num
! ! (k i|p m) = sum_n c_ni * (k n|p m)
! a2(k,i,p,m) += mo_r_coef_transp(i,n) * a1(k,n,p,m)
! enddo
! enddo
! enddo
! enddo
!enddo
!deallocate(a1)
!allocate(a1(mo_num,mo_num,mo_num,ao_num))
!a1 = 0.d0
!do m = 1, ao_num
! do p = 1, ao_num
! do l = 1, mo_num
! do i = 1, mo_num
! do k = 1, mo_num
! a1(k,i,l,m) += mo_l_coef_transp(l,p) * a2(k,i,p,m)
! enddo
! enddo
! enddo
! enddo
!enddo
!deallocate(a2)
!mo_bi_ortho_tc_two_e_chemist = 0.d0
!do m = 1, ao_num
! do j = 1, mo_num
! do l = 1, mo_num
! do i = 1, mo_num
! do k = 1, mo_num
! mo_bi_ortho_tc_two_e_chemist(k,i,l,j) += mo_r_coef_transp(j,m) * a1(k,i,l,m)
! enddo
! enddo
! enddo
! enddo
!enddo
!deallocate(a1)
END_PROVIDER END_PROVIDER
@ -209,6 +241,8 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num,
implicit none implicit none
integer :: i, j, k, l integer :: i, j, k, l
PROVIDE mo_bi_ortho_tc_two_e_chemist
do j = 1, mo_num do j = 1, mo_num
do i = 1, mo_num do i = 1, mo_num
do l = 1, mo_num do l = 1, mo_num
@ -220,6 +254,8 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num,
enddo enddo
enddo enddo
FREE mo_bi_ortho_tc_two_e_chemist
END_PROVIDER END_PROVIDER
! --- ! ---

1
src/non_h_ints_mu/total_tc_int.irp.f
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@ -119,6 +119,7 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist_no_cycle, (ao_num, ao_num, a
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for ao_tc_int_chemist_no_cycle ', wall1 - wall0 print *, ' wall time for ao_tc_int_chemist_no_cycle ', wall1 - wall0
END_PROVIDER END_PROVIDER
! --- ! ---

44
src/tc_bi_ortho/print_tc_dump.irp.f Normal file
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@ -0,0 +1,44 @@
program tc_bi_ortho
BEGIN_DOC
! TODO
END_DOC
implicit none
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call KMat_tilde_dump()
end
! ---
subroutine KMat_tilde_dump()
implicit none
integer :: i, j, k, l
PROVIDE mo_bi_ortho_tc_two_e_chemist
print *, ' Kmat_tilde in chem notation'
open(33, file='Kmat_tilde.dat', action='write')
do l = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do i = 1, mo_num
write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, mo_bi_ortho_tc_two_e_chemist(i,j,k,l)
! TCHint convention
!write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, mo_bi_ortho_tc_two_e_chemist(j,i,l,k)
enddo
enddo
enddo
enddo
close(33)
return
end subroutine KMat_tilde_dump
! ---