mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-15 20:21:34 +02:00
476 lines
11 KiB
Fortran
476 lines
11 KiB
Fortran
! ---
|
|
|
|
program bi_ort_ints
|
|
|
|
BEGIN_DOC
|
|
! TODO : Put the documentation of the program here
|
|
END_DOC
|
|
|
|
implicit none
|
|
|
|
my_grid_becke = .True.
|
|
PROVIDE tc_grid1_a tc_grid1_r
|
|
my_n_pt_r_grid = tc_grid1_r
|
|
my_n_pt_a_grid = tc_grid1_a
|
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
|
|
! call test_3e
|
|
! call test_5idx
|
|
! call test_5idx2
|
|
call test_4idx()
|
|
!call test_4idx_n4()
|
|
!call test_4idx2()
|
|
!call test_5idx2
|
|
!call test_5idx
|
|
|
|
end
|
|
|
|
subroutine test_5idx2
|
|
PROVIDE three_e_5_idx_cycle_2_bi_ort
|
|
end
|
|
|
|
subroutine test_4idx2()
|
|
!PROVIDE three_e_4_idx_direct_bi_ort
|
|
PROVIDE three_e_4_idx_exch23_bi_ort
|
|
end
|
|
|
|
subroutine test_3e
|
|
implicit none
|
|
integer :: i,k,j,l,m,n,ipoint
|
|
double precision :: accu, contrib,new,ref
|
|
i = 1
|
|
k = 1
|
|
n = 0
|
|
accu = 0.d0
|
|
do i = 1, mo_num
|
|
do k = 1, mo_num
|
|
do j = 1, mo_num
|
|
do l = 1, mo_num
|
|
do m = 1, mo_num
|
|
do n = 1, mo_num
|
|
call give_integrals_3_body_bi_ort(n, l, k, m, j, i, new)
|
|
call give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, ref)
|
|
contrib = dabs(new - ref)
|
|
accu += contrib
|
|
if(contrib .gt. 1.d-10)then
|
|
print*,'pb !!'
|
|
print*,i,k,j,l,m,n
|
|
print*,ref,new,contrib
|
|
stop
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*,'accu = ',accu/dble(mo_num)**6
|
|
|
|
|
|
end
|
|
|
|
subroutine test_5idx
|
|
implicit none
|
|
integer :: i,k,j,l,m,n,ipoint
|
|
double precision :: accu, contrib,new,ref
|
|
double precision, external :: three_e_5_idx_exch12_bi_ort
|
|
i = 1
|
|
k = 1
|
|
n = 0
|
|
accu = 0.d0
|
|
PROVIDE three_e_5_idx_direct_bi_ort_old
|
|
|
|
do i = 1, mo_num
|
|
do k = 1, mo_num
|
|
do j = 1, mo_num
|
|
do l = 1, mo_num
|
|
do m = 1, mo_num
|
|
! if (dabs(three_e_5_idx_direct_bi_ort(m,l,j,k,i) - three_e_5_idx_exch12_bi_ort(m,l,i,k,j)) > 1.d-10) then
|
|
! stop
|
|
! endif
|
|
new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
|
|
ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
|
|
contrib = dabs(new - ref)
|
|
accu += contrib
|
|
if(contrib .gt. 1.d-10)then
|
|
print*,'direct'
|
|
print*,i,k,j,l,m
|
|
print*,ref,new,contrib
|
|
stop
|
|
endif
|
|
!
|
|
! new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
|
|
! ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
|
|
! contrib = dabs(new - ref)
|
|
! accu += contrib
|
|
! if(contrib .gt. 1.d-10)then
|
|
! print*,'exch12'
|
|
! print*,i,k,j,l,m
|
|
! print*,ref,new,contrib
|
|
! stop
|
|
! endif
|
|
!
|
|
!
|
|
! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
|
|
! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
|
|
! contrib = dabs(new - ref)
|
|
! accu += contrib
|
|
! if(contrib .gt. 1.d-10)then
|
|
! print*,'cycle1'
|
|
|
|
! print*,i,k,j,l,m
|
|
! print*,ref,new,contrib
|
|
! stop
|
|
! endif
|
|
!
|
|
! new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
|
|
! ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
|
|
! contrib = dabs(new - ref)
|
|
! accu += contrib
|
|
! if(contrib .gt. 1.d-10)then
|
|
! print*,'cycle2'
|
|
! print*,i,k,j,l,m
|
|
! print*,ref,new,contrib
|
|
! stop
|
|
! endif
|
|
!
|
|
! new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
|
|
! ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
|
|
! contrib = dabs(new - ref)
|
|
! accu += contrib
|
|
! if(contrib .gt. 1.d-10)then
|
|
! print*,'exch23'
|
|
! print*,i,k,j,l,m
|
|
! print*,ref,new,contrib
|
|
! stop
|
|
! endif
|
|
!
|
|
! new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
|
|
! ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
|
|
! contrib = dabs(new - ref)
|
|
! accu += contrib
|
|
! if(contrib .gt. 1.d-10)then
|
|
! print*,'exch13'
|
|
! print*,i,k,j,l,m
|
|
! print*,ref,new,contrib
|
|
! stop
|
|
! endif
|
|
!
|
|
! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
|
|
! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
|
|
! contrib = dabs(new - ref)
|
|
! accu += contrib
|
|
! if(contrib .gt. 1.d-10)then
|
|
! print*,'cycle1'
|
|
! print*,i,k,j,l,m
|
|
! print*,ref,new,contrib
|
|
! stop
|
|
! endif
|
|
!
|
|
! new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
|
|
! ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
|
|
! contrib = dabs(new - ref)
|
|
! accu += contrib
|
|
! if(contrib .gt. 1.d-10)then
|
|
! print*,'cycle2'
|
|
! print*,i,k,j,l,m
|
|
! print*,ref,new,contrib
|
|
! stop
|
|
! endif
|
|
!
|
|
! new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
|
|
! ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
|
|
! contrib = dabs(new - ref)
|
|
! accu += contrib
|
|
! if(contrib .gt. 1.d-10)then
|
|
! print*,'exch23'
|
|
! print*,i,k,j,l,m
|
|
! print*,ref,new,contrib
|
|
! stop
|
|
! endif
|
|
!
|
|
! new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
|
|
! ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
|
|
! contrib = dabs(new - ref)
|
|
! accu += contrib
|
|
! if(contrib .gt. 1.d-10)then
|
|
! print*,'exch13'
|
|
! print*,i,k,j,l,m
|
|
! print*,ref,new,contrib
|
|
! stop
|
|
! endif
|
|
!
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*,'accu = ',accu/dble(mo_num)**5
|
|
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine test_4idx_n4()
|
|
|
|
implicit none
|
|
integer :: i, j, k, l
|
|
double precision :: accu, contrib, new, ref, thr
|
|
|
|
thr = 1d-10
|
|
|
|
PROVIDE three_e_4_idx_direct_bi_ort_old
|
|
PROVIDE three_e_4_idx_direct_bi_ort_n4
|
|
|
|
accu = 0.d0
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
do k = 1, mo_num
|
|
do l = 1, mo_num
|
|
|
|
new = three_e_4_idx_direct_bi_ort_n4 (l,k,j,i)
|
|
ref = three_e_4_idx_direct_bi_ort_old(l,k,j,i)
|
|
contrib = dabs(new - ref)
|
|
accu += contrib
|
|
if(contrib .gt. thr) then
|
|
print*, ' problem in three_e_4_idx_direct_bi_ort_n4'
|
|
print*, l, k, j, i
|
|
print*, ref, new, contrib
|
|
stop
|
|
endif
|
|
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*, ' accu on three_e_4_idx_direct_bi_ort_n4 = ', accu / dble(mo_num)**4
|
|
|
|
! ---
|
|
|
|
PROVIDE three_e_4_idx_exch13_bi_ort_old
|
|
PROVIDE three_e_4_idx_exch13_bi_ort_n4
|
|
|
|
accu = 0.d0
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
do k = 1, mo_num
|
|
do l = 1, mo_num
|
|
|
|
new = three_e_4_idx_exch13_bi_ort_n4 (l,k,j,i)
|
|
ref = three_e_4_idx_exch13_bi_ort_old(l,k,j,i)
|
|
contrib = dabs(new - ref)
|
|
accu += contrib
|
|
if(contrib .gt. thr) then
|
|
print*, ' problem in three_e_4_idx_exch13_bi_ort_n4'
|
|
print*, l, k, j, i
|
|
print*, ref, new, contrib
|
|
stop
|
|
endif
|
|
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*, ' accu on three_e_4_idx_exch13_bi_ort_n4 = ', accu / dble(mo_num)**4
|
|
|
|
! ---
|
|
|
|
PROVIDE three_e_4_idx_cycle_1_bi_ort_old
|
|
PROVIDE three_e_4_idx_cycle_1_bi_ort_n4
|
|
|
|
accu = 0.d0
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
do k = 1, mo_num
|
|
do l = 1, mo_num
|
|
|
|
new = three_e_4_idx_cycle_1_bi_ort_n4 (l,k,j,i)
|
|
ref = three_e_4_idx_cycle_1_bi_ort_old(l,k,j,i)
|
|
contrib = dabs(new - ref)
|
|
accu += contrib
|
|
if(contrib .gt. thr) then
|
|
print*, ' problem in three_e_4_idx_cycle_1_bi_ort_n4'
|
|
print*, l, k, j, i
|
|
print*, ref, new, contrib
|
|
stop
|
|
endif
|
|
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*, ' accu on three_e_4_idx_cycle_1_bi_ort_n4 = ', accu / dble(mo_num)**4
|
|
|
|
! ---
|
|
|
|
PROVIDE three_e_4_idx_exch23_bi_ort_old
|
|
PROVIDE three_e_4_idx_exch23_bi_ort_n4
|
|
|
|
accu = 0.d0
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
do k = 1, mo_num
|
|
do l = 1, mo_num
|
|
|
|
new = three_e_4_idx_exch23_bi_ort_n4 (l,k,j,i)
|
|
ref = three_e_4_idx_exch23_bi_ort_old(l,k,j,i)
|
|
contrib = dabs(new - ref)
|
|
accu += contrib
|
|
if(contrib .gt. thr) then
|
|
print*, ' problem in three_e_4_idx_exch23_bi_ort_n4'
|
|
print*, l, k, j, i
|
|
print*, ref, new, contrib
|
|
stop
|
|
endif
|
|
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*, ' accu on three_e_4_idx_exch23_bi_ort_n4 = ', accu / dble(mo_num)**4
|
|
|
|
! ---
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine test_4idx()
|
|
|
|
implicit none
|
|
integer :: i, j, k, l
|
|
double precision :: accu, contrib, new, ref, thr, norm
|
|
|
|
thr = 1d-10
|
|
|
|
PROVIDE three_e_4_idx_direct_bi_ort_old
|
|
PROVIDE three_e_4_idx_direct_bi_ort
|
|
|
|
accu = 0.d0
|
|
norm = 0.d0
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
do k = 1, mo_num
|
|
do l = 1, mo_num
|
|
|
|
new = three_e_4_idx_direct_bi_ort (l,k,j,i)
|
|
ref = three_e_4_idx_direct_bi_ort_old(l,k,j,i)
|
|
contrib = dabs(new - ref)
|
|
if(contrib .gt. thr) then
|
|
print*, ' problem in three_e_4_idx_direct_bi_ort'
|
|
print*, l, k, j, i
|
|
print*, ref, new, contrib
|
|
stop
|
|
endif
|
|
|
|
accu += contrib
|
|
norm += dabs(ref)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
print*, ' accu on three_e_4_idx_direct_bi_ort (%) = ', 100.d0 * accu / norm
|
|
|
|
! ---
|
|
|
|
PROVIDE three_e_4_idx_exch13_bi_ort_old
|
|
PROVIDE three_e_4_idx_exch13_bi_ort
|
|
|
|
accu = 0.d0
|
|
norm = 0.d0
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
do k = 1, mo_num
|
|
do l = 1, mo_num
|
|
|
|
new = three_e_4_idx_exch13_bi_ort (l,k,j,i)
|
|
ref = three_e_4_idx_exch13_bi_ort_old(l,k,j,i)
|
|
contrib = dabs(new - ref)
|
|
if(contrib .gt. thr) then
|
|
print*, ' problem in three_e_4_idx_exch13_bi_ort'
|
|
print*, l, k, j, i
|
|
print*, ref, new, contrib
|
|
stop
|
|
endif
|
|
|
|
accu += contrib
|
|
norm += dabs(ref)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
print*, ' accu on three_e_4_idx_exch13_bi_ort (%) = ', 100.d0 * accu / norm
|
|
|
|
! ---
|
|
|
|
PROVIDE three_e_4_idx_cycle_1_bi_ort_old
|
|
PROVIDE three_e_4_idx_cycle_1_bi_ort
|
|
|
|
accu = 0.d0
|
|
norm = 0.d0
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
do k = 1, mo_num
|
|
do l = 1, mo_num
|
|
|
|
new = three_e_4_idx_cycle_1_bi_ort (l,k,j,i)
|
|
ref = three_e_4_idx_cycle_1_bi_ort_old(l,k,j,i)
|
|
contrib = dabs(new - ref)
|
|
if(contrib .gt. thr) then
|
|
print*, ' problem in three_e_4_idx_cycle_1_bi_ort'
|
|
print*, l, k, j, i
|
|
print*, ref, new, contrib
|
|
stop
|
|
endif
|
|
|
|
accu += contrib
|
|
norm += dabs(ref)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
print*, ' accu on three_e_4_idx_cycle_1_bi_ort (%) = ', 100.d0 * accu / norm
|
|
|
|
! ---
|
|
|
|
PROVIDE three_e_4_idx_exch23_bi_ort_old
|
|
PROVIDE three_e_4_idx_exch23_bi_ort
|
|
|
|
accu = 0.d0
|
|
norm = 0.d0
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
do k = 1, mo_num
|
|
do l = 1, mo_num
|
|
|
|
new = three_e_4_idx_exch23_bi_ort (l,k,j,i)
|
|
ref = three_e_4_idx_exch23_bi_ort_old(l,k,j,i)
|
|
contrib = dabs(new - ref)
|
|
if(contrib .gt. thr) then
|
|
print*, ' problem in three_e_4_idx_exch23_bi_ort'
|
|
print*, l, k, j, i
|
|
print*, ref, new, contrib
|
|
stop
|
|
endif
|
|
|
|
accu += contrib
|
|
norm += dabs(ref)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
print*, ' accu on three_e_4_idx_exch23_bi_ort (%) = ', 100.d0 * accu / norm
|
|
|
|
! ---
|
|
|
|
return
|
|
end
|
|
|
|
|