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QuantumPackage/plugins/local/tc_scf/test_int.irp.f

1231 lines
32 KiB
Fortran
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program test_ints
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, ' starting test_ints ...'
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
my_extra_grid_becke = .True.
my_n_pt_r_extra_grid = 30
my_n_pt_a_extra_grid = 50 ! small extra_grid for quick debug
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
!! OK
! call routine_int2_u_grad1u_j1b2
! OK
! call routine_v_ij_erf_rk_cst_mu_j1b
! OK
! call routine_x_v_ij_erf_rk_cst_mu_j1b
! OK
! call routine_int2_u2_j1b2
! OK
! call routine_int2_u_grad1u_x_j1b2
! OK
! call routine_int2_grad1u2_grad2u2_j1b2
! call routine_int2_u_grad1u_j1b2
! call test_total_grad_lapl
! call test_total_grad_square
! call test_int2_grad1_u12_ao_test
! call routine_v_ij_u_cst_mu_j1b_test
! call test_ao_tc_int_chemist
! call test_grid_points_ao
! call test_tc_scf
!call test_int_gauss
!call test_fock_3e_uhf_ao()
!call test_fock_3e_uhf_mo()
!call test_tc_grad_and_lapl_ao()
!call test_tc_grad_square_ao()
!call test_two_e_tc_non_hermit_integral()
! call test_tc_grad_square_ao_test()
!!PROVIDE TC_HF_energy VARTC_HF_energy
!!print *, ' TC_HF_energy = ', TC_HF_energy
!!print *, ' VARTC_HF_energy = ', VARTC_HF_energy
! call test_old_ints
call test_fock_3e_uhf_mo_cs()
call test_fock_3e_uhf_mo_a()
call test_fock_3e_uhf_mo_b()
end
! ---
subroutine test_tc_scf
implicit none
integer :: i
! provide int2_u_grad1u_x_j1b2_test
provide x_v_ij_erf_rk_cst_mu_j1b_test
! do i = 1, ng_fit_jast
! print*,expo_gauss_1_erf_x_2(i),coef_gauss_1_erf_x_2(i)
! enddo
! provide tc_grad_square_ao_test
! provide tc_grad_and_lapl_ao_test
! provide int2_u_grad1u_x_j1b2_test
! provide x_v_ij_erf_rk_cst_mu_j1b_test
! print*,'TC_HF_energy = ',TC_HF_energy
! print*,'grad_non_hermit = ',grad_non_hermit
end
subroutine test_ao_tc_int_chemist
implicit none
provide ao_tc_int_chemist
! provide ao_tc_int_chemist_test
! provide tc_grad_square_ao_test
! provide tc_grad_and_lapl_ao_test
end
! ---
subroutine routine_test_j1b
implicit none
integer :: i,icount,j
icount = 0
do i = 1, List_all_comb_b3_size
if(dabs(List_all_comb_b3_coef(i)).gt.1.d-10)then
print*,''
print*,List_all_comb_b3_expo(i),List_all_comb_b3_coef(i)
print*,List_all_comb_b3_cent(1:3,i)
print*,''
icount += 1
endif
enddo
print*,'List_all_comb_b3_coef,icount = ',List_all_comb_b3_size,icount
do i = 1, ao_num
do j = 1, ao_num
do icount = 1, List_comb_thr_b3_size(j,i)
print*,'',j,i
print*,List_comb_thr_b3_expo(icount,j,i),List_comb_thr_b3_coef(icount,j,i)
print*,List_comb_thr_b3_cent(1:3,icount,j,i)
print*,''
enddo
! enddo
enddo
enddo
print*,'max_List_comb_thr_b3_size = ',max_List_comb_thr_b3_size,List_all_comb_b3_size
end
subroutine routine_int2_u_grad1u_j1b2
implicit none
integer :: i,j,ipoint,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
array(j,i,l,k) += int2_u_grad1u_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += int2_u_grad1u_j1b2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_int2_u_grad1u_j1b2'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine routine_v_ij_erf_rk_cst_mu_j1b
implicit none
integer :: i,j,ipoint,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
array(j,i,l,k) += v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += v_ij_erf_rk_cst_mu_j1b(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_v_ij_erf_rk_cst_mu_j1b'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine routine_x_v_ij_erf_rk_cst_mu_j1b
implicit none
integer :: i,j,ipoint,k,l,m
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
do m = 1, 3
array(j,i,l,k) += x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += x_v_ij_erf_rk_cst_mu_j1b (j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_x_v_ij_erf_rk_cst_mu_j1b'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine routine_v_ij_u_cst_mu_j1b_test
implicit none
integer :: i,j,ipoint,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
array(j,i,l,k) += v_ij_u_cst_mu_j1b_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += v_ij_u_cst_mu_j1b_fit (j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_v_ij_u_cst_mu_j1b_test'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine routine_int2_grad1u2_grad2u2_j1b2
implicit none
integer :: i,j,ipoint,k,l
integer :: ii , jj
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
double precision, allocatable :: ints(:,:,:)
allocate(ints(ao_num, ao_num, n_points_final_grid))
! do ipoint = 1, n_points_final_grid
! do i = 1, ao_num
! do j = 1, ao_num
! read(33,*)ints(j,i,ipoint)
! enddo
! enddo
! enddo
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
array(j,i,l,k) += int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
! !array(j,i,l,k) += int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
! array_ref(j,i,l,k) += int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
! !array(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
! array_ref(j,i,l,k) += int2_grad1u2_grad2u2_j1b2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
! if(dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint)).gt.1.d-6)then
! if(dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) - int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint)).gt.1.d-6)then
! print*,j,i,ipoint
! print*,int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) , int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint), dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) - int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint))
! print*,int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint) , int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint), dabs(int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint) - int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint))
! stop
! endif
! endif
enddo
enddo
enddo
enddo
enddo
double precision :: e_ref, e_new
accu_relat = 0.d0
accu_abs = 0.d0
e_ref = 0.d0
e_new = 0.d0
do ii = 1, elec_alpha_num
do jj = ii, elec_alpha_num
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
e_ref += mo_coef(j,ii) * mo_coef(i,ii) * array_ref(j,i,l,k) * mo_coef(l,jj) * mo_coef(k,jj)
e_new += mo_coef(j,ii) * mo_coef(i,ii) * array(j,i,l,k) * mo_coef(l,jj) * mo_coef(k,jj)
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
! if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
! accu_relat += contrib/dabs(array_ref(j,i,l,k))
! endif
enddo
enddo
enddo
enddo
enddo
enddo
print*,'e_ref = ',e_ref
print*,'e_new = ',e_new
! print*,'accu_abs = ',accu_abs/dble(ao_num)**4
! print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine routine_int2_u2_j1b2
implicit none
integer :: i,j,ipoint,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
array(j,i,l,k) += int2_u2_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += int2_u2_j1b2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_int2_u2_j1b2'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine routine_int2_u_grad1u_x_j1b2
implicit none
integer :: i,j,ipoint,k,l,m
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
do m = 1, 3
array(j,i,l,k) += int2_u_grad1u_x_j1b2_test(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += int2_u_grad1u_x_j1b2 (j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_int2_u_grad1u_x_j1b2'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine routine_v_ij_u_cst_mu_j1b
implicit none
integer :: i,j,ipoint,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
array(j,i,l,k) += v_ij_u_cst_mu_j1b_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += v_ij_u_cst_mu_j1b_fit (j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_v_ij_u_cst_mu_j1b'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
! ---
subroutine test_fock_3e_uhf_ao()
implicit none
integer :: i, j
double precision :: diff_tot, diff_ij, thr_ih, norm
double precision, allocatable :: fock_3e_uhf_ao_a_mo(:,:), fock_3e_uhf_ao_b_mo(:,:)
thr_ih = 1d-7
PROVIDE fock_a_tot_3e_bi_orth fock_b_tot_3e_bi_orth
PROVIDE fock_3e_uhf_ao_a fock_3e_uhf_ao_b
! ---
allocate(fock_3e_uhf_ao_a_mo(mo_num,mo_num))
call ao_to_mo_bi_ortho( fock_3e_uhf_ao_a , size(fock_3e_uhf_ao_a , 1) &
, fock_3e_uhf_ao_a_mo, size(fock_3e_uhf_ao_a_mo, 1) )
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
diff_ij = dabs(fock_3e_uhf_ao_a_mo(j,i) - fock_a_tot_3e_bi_orth(j,i))
if(diff_ij .gt. thr_ih) then
print *, ' difference on ', j, i
print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
print *, ' UHF : ', fock_3e_uhf_ao_a_mo (j,i)
!stop
endif
norm += dabs(fock_a_tot_3e_bi_orth(j,i))
diff_tot += diff_ij
enddo
enddo
print *, ' diff on F_a = ', diff_tot / norm
print *, ' '
deallocate(fock_3e_uhf_ao_a_mo)
! ---
allocate(fock_3e_uhf_ao_b_mo(mo_num,mo_num))
call ao_to_mo_bi_ortho( fock_3e_uhf_ao_b , size(fock_3e_uhf_ao_b , 1) &
, fock_3e_uhf_ao_b_mo, size(fock_3e_uhf_ao_b_mo, 1) )
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
diff_ij = dabs(fock_3e_uhf_ao_b_mo(j,i) - fock_b_tot_3e_bi_orth(j,i))
if(diff_ij .gt. thr_ih) then
print *, ' difference on ', j, i
print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
print *, ' UHF : ', fock_3e_uhf_ao_b_mo (j,i)
!stop
endif
norm += dabs(fock_b_tot_3e_bi_orth(j,i))
diff_tot += diff_ij
enddo
enddo
print *, ' diff on F_b = ', diff_tot/norm
print *, ' '
deallocate(fock_3e_uhf_ao_b_mo)
! ---
end subroutine test_fock_3e_uhf_ao()
! ---
subroutine test_fock_3e_uhf_mo()
implicit none
integer :: i, j
double precision :: diff_tot, diff_ij, thr_ih, norm
thr_ih = 1d-12
PROVIDE fock_a_tot_3e_bi_orth fock_b_tot_3e_bi_orth
PROVIDE fock_3e_uhf_mo_a fock_3e_uhf_mo_b
! ---
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
diff_ij = dabs(fock_3e_uhf_mo_a(j,i) - fock_a_tot_3e_bi_orth(j,i))
if(diff_ij .gt. thr_ih) then
print *, ' difference on ', j, i
print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
print *, ' UHF : ', fock_3e_uhf_mo_a (j,i)
!stop
endif
norm += dabs(fock_a_tot_3e_bi_orth(j,i))
diff_tot += diff_ij
enddo
enddo
print *, ' diff on F_a = ', diff_tot / norm
print *, ' norm_a = ', norm
print *, ' '
! ---
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
diff_ij = dabs(fock_3e_uhf_mo_b(j,i) - fock_b_tot_3e_bi_orth(j,i))
if(diff_ij .gt. thr_ih) then
print *, ' difference on ', j, i
print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
print *, ' UHF : ', fock_3e_uhf_mo_b (j,i)
!stop
endif
norm += dabs(fock_b_tot_3e_bi_orth(j,i))
diff_tot += diff_ij
enddo
enddo
print *, ' diff on F_b = ', diff_tot/norm
print *, ' norm_b = ', norm
print *, ' '
! ---
end subroutine test_fock_3e_uhf_mo
! ---
subroutine test_total_grad_lapl
implicit none
integer :: i,j,ipoint,k,l
double precision :: weight,accu_relat, accu_abs, contrib
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(tc_grad_and_lapl_ao_test(j,i,l,k) - tc_grad_and_lapl_ao(j,i,l,k))
accu_abs += contrib
if(dabs(tc_grad_and_lapl_ao(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(tc_grad_and_lapl_ao(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,' test_total_grad_lapl'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine test_total_grad_square
implicit none
integer :: i,j,ipoint,k,l
double precision :: weight,accu_relat, accu_abs, contrib
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(tc_grad_square_ao_test(j,i,l,k) - tc_grad_square_ao(j,i,l,k))
accu_abs += contrib
if(dabs(tc_grad_square_ao(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(tc_grad_square_ao(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'test_total_grad_square'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine test_grid_points_ao
implicit none
integer :: i,j,ipoint,icount,icount_good, icount_bad,icount_full
double precision :: thr
thr = 1.d-10
! print*,'max_n_pts_grid_ao_prod = ',max_n_pts_grid_ao_prod
! print*,'n_pts_grid_ao_prod'
do i = 1, ao_num
do j = i, ao_num
icount = 0
icount_good = 0
icount_bad = 0
icount_full = 0
do ipoint = 1, n_points_final_grid
! if(dabs(int2_u_grad1u_x_j1b2_test(j,i,ipoint,1)) &
! + dabs(int2_u_grad1u_x_j1b2_test(j,i,ipoint,2)) &
! + dabs(int2_u_grad1u_x_j1b2_test(j,i,ipoint,3)) )
! if(dabs(int2_u2_j1b2_test(j,i,ipoint)).gt.thr)then
! icount += 1
! endif
if(dabs(v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint)).gt.thr*0.1d0)then
icount_full += 1
endif
if(dabs(v_ij_u_cst_mu_j1b_test(j,i,ipoint)).gt.thr)then
icount += 1
if(dabs(v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint)).gt.thr*0.1d0)then
icount_good += 1
else
print*,j,i,ipoint
print*,dabs(v_ij_u_cst_mu_j1b_test(j,i,ipoint)),dabs(v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint)),dabs(v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint))/dabs(v_ij_u_cst_mu_j1b_test(j,i,ipoint))
icount_bad += 1
endif
endif
! if(dabs(v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint)).gt.thr)then
! endif
enddo
print*,''
print*,j,i
print*,icount,icount_full, icount_bad!,n_pts_grid_ao_prod(j,i)
print*,dble(icount)/dble(n_points_final_grid),dble(icount_full)/dble(n_points_final_grid)
! dble(n_pts_grid_ao_prod(j,i))/dble(n_points_final_grid)
! if(icount.gt.n_pts_grid_ao_prod(j,i))then
! print*,'pb !!'
! endif
enddo
enddo
end
subroutine test_int_gauss
implicit none
integer :: i,j
print*,'center'
do i = 1, ao_num
do j = i, ao_num
print*,j,i
print*,ao_prod_sigma(j,i),ao_overlap_abs_grid(j,i)
print*,ao_prod_center(1:3,j,i)
enddo
enddo
print*,''
double precision :: weight, r(3),integral_1,pi,center(3),f_r,alpha,distance,integral_2
center = 0.d0
pi = dacos(-1.d0)
integral_1 = 0.d0
integral_2 = 0.d0
alpha = 0.75d0
do i = 1, n_points_final_grid
! you get x, y and z of the ith grid point
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
distance = dsqrt( (r(1) - center(1))**2 + (r(2) - center(2))**2 + (r(3) - center(3))**2 )
f_r = dexp(-alpha * distance*distance)
! you add the contribution of the grid point to the integral
integral_1 += f_r * weight
integral_2 += f_r * distance * weight
enddo
print*,'integral_1 =',integral_1
print*,'(pi/alpha)**1.5 =',(pi / alpha)**1.5
print*,'integral_2 =',integral_2
print*,'(pi/alpha)**1.5 =',2.d0*pi / (alpha)**2
end
! ---
subroutine test_tc_grad_and_lapl_ao()
implicit none
integer :: i, j, k, l
double precision :: diff_tot, diff, thr_ih, norm
thr_ih = 1d-10
PROVIDE tc_grad_and_lapl_ao tc_grad_and_lapl_ao_loop
norm = 0.d0
diff_tot = 0.d0
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
diff = dabs(tc_grad_and_lapl_ao_loop(l,k,j,i) - tc_grad_and_lapl_ao(l,k,j,i))
if(diff .gt. thr_ih) then
print *, ' difference on ', l, k, j, i
print *, ' loops : ', tc_grad_and_lapl_ao_loop(l,k,j,i)
print *, ' lapack: ', tc_grad_and_lapl_ao (l,k,j,i)
!stop
endif
norm += dabs(tc_grad_and_lapl_ao_loop(l,k,j,i))
diff_tot += diff
enddo
enddo
enddo
enddo
print *, ' diff tot = ', diff_tot / norm
print *, ' norm = ', norm
print *, ' '
return
end
! ---
subroutine test_tc_grad_square_ao()
implicit none
integer :: i, j, k, l
double precision :: diff_tot, diff, thr_ih, norm
thr_ih = 1d-10
PROVIDE tc_grad_square_ao tc_grad_square_ao_loop
norm = 0.d0
diff_tot = 0.d0
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
diff = dabs(tc_grad_square_ao_loop(l,k,j,i) - tc_grad_square_ao(l,k,j,i))
if(diff .gt. thr_ih) then
print *, ' difference on ', l, k, j, i
print *, ' loops : ', tc_grad_square_ao_loop(l,k,j,i)
print *, ' lapack: ', tc_grad_square_ao (l,k,j,i)
!stop
endif
norm += dabs(tc_grad_square_ao_loop(l,k,j,i))
diff_tot += diff
enddo
enddo
enddo
enddo
print *, ' diff tot = ', diff_tot / norm
print *, ' norm = ', norm
print *, ' '
return
end
! ---
subroutine test_two_e_tc_non_hermit_integral()
implicit none
integer :: i, j
double precision :: diff_tot, diff, thr_ih, norm
thr_ih = 1d-10
PROVIDE two_e_tc_non_hermit_integral_beta two_e_tc_non_hermit_integral_alpha
PROVIDE two_e_tc_non_hermit_integral_seq_beta two_e_tc_non_hermit_integral_seq_alpha
! ---
norm = 0.d0
diff_tot = 0.d0
do i = 1, ao_num
do j = 1, ao_num
diff = dabs(two_e_tc_non_hermit_integral_seq_alpha(j,i) - two_e_tc_non_hermit_integral_alpha(j,i))
if(diff .gt. thr_ih) then
print *, ' difference on ', j, i
print *, ' seq : ', two_e_tc_non_hermit_integral_seq_alpha(j,i)
print *, ' // : ', two_e_tc_non_hermit_integral_alpha (j,i)
!stop
endif
norm += dabs(two_e_tc_non_hermit_integral_seq_alpha(j,i))
diff_tot += diff
enddo
enddo
print *, ' diff tot a = ', diff_tot / norm
print *, ' norm a = ', norm
print *, ' '
! ---
norm = 0.d0
diff_tot = 0.d0
do i = 1, ao_num
do j = 1, ao_num
diff = dabs(two_e_tc_non_hermit_integral_seq_beta(j,i) - two_e_tc_non_hermit_integral_beta(j,i))
if(diff .gt. thr_ih) then
print *, ' difference on ', j, i
print *, ' seq : ', two_e_tc_non_hermit_integral_seq_beta(j,i)
print *, ' // : ', two_e_tc_non_hermit_integral_beta (j,i)
!stop
endif
norm += dabs(two_e_tc_non_hermit_integral_seq_beta(j,i))
diff_tot += diff
enddo
enddo
print *, ' diff tot b = ', diff_tot / norm
print *, ' norm b = ', norm
print *, ' '
! ---
return
end
! ---
subroutine test_tc_grad_square_ao_test()
implicit none
integer :: i, j, k, l
double precision :: diff_tot, diff, thr_ih, norm
print*, ' test_tc_grad_square_ao_test '
thr_ih = 1d-7
PROVIDE tc_grad_square_ao_test tc_grad_square_ao_test_ref
norm = 0.d0
diff_tot = 0.d0
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
diff = dabs(tc_grad_square_ao_test(l,k,j,i) - tc_grad_square_ao_test_ref(l,k,j,i))
if(diff .gt. thr_ih) then
print *, ' difference on ', l, k, j, i
print *, ' new : ', tc_grad_square_ao_test (l,k,j,i)
print *, ' ref : ', tc_grad_square_ao_test_ref(l,k,j,i)
!stop
endif
norm += dabs(tc_grad_square_ao_test_ref(l,k,j,i))
diff_tot += diff
enddo
enddo
enddo
enddo
print *, ' diff tot = ', diff_tot / norm
print *, ' norm = ', norm
print *, ' '
return
end
! ---
subroutine test_old_ints
implicit none
integer :: i,j,k,l
double precision :: old, new, contrib, get_ao_tc_sym_two_e_pot
double precision :: integral_sym , integral_nsym,accu
PROVIDE ao_tc_sym_two_e_pot_in_map
accu = 0.d0
do j = 1, ao_num
do l= 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
! integral_sym = get_ao_tc_sym_two_e_pot(i, j, k, l, ao_tc_sym_two_e_pot_map)
! ao_non_hermit_term_chemist(k,i,l,j) = < k l | [erf( mu r12) - 1] d/d_r12 | i j > on the AO basis
! integral_nsym = ao_non_hermit_term_chemist(k,i,l,j)
! old = integral_sym + integral_nsym
! old = tc_grad_square_ao(k,i,l,j) + tc_grad_and_lapl_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
new = ao_tc_int_chemist_test(k,i,l,j)
old = ao_tc_int_chemist_no_cycle(k,i,l,j)
contrib = dabs(old - new)
if(contrib.gt.1.d-6)then
print*,'problem !!'
print*,i,j,k,l
print*,old, new, contrib
endif
accu += contrib
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'in test_old_ints'
print*,'accu = ',accu/dble(ao_num**4)
end
subroutine test_int2_grad1_u12_ao_test
implicit none
integer :: i,j,ipoint,m,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do m = 1, 3
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
array(j,i,l,k) += int2_grad1_u12_ao_test(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += int2_grad1_u12_ao(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'test_int2_grad1_u12_ao_test'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
! ---
subroutine test_fock_3e_uhf_mo_cs()
implicit none
integer :: i, j
double precision :: I_old, I_new
double precision :: diff_tot, diff, thr_ih, norm
! double precision :: t0, t1
! print*, ' Providing fock_a_tot_3e_bi_orth ...'
! call wall_time(t0)
! PROVIDE fock_a_tot_3e_bi_orth
! call wall_time(t1)
! print*, ' Wall time for fock_a_tot_3e_bi_orth =', t1 - t0
PROVIDE fock_3e_uhf_mo_cs fock_3e_uhf_mo_cs_old
thr_ih = 1d-8
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
I_old = fock_3e_uhf_mo_cs_old(j,i)
I_new = fock_3e_uhf_mo_cs (j,i)
diff = dabs(I_old - I_new)
if(diff .gt. thr_ih) then
print *, ' problem in fock_3e_uhf_mo_cs on ', j, i
print *, ' old value = ', I_old
print *, ' new value = ', I_new
!stop
endif
norm += dabs(I_old)
diff_tot += diff
enddo
enddo
print *, ' diff tot (%) = ', 100.d0 * diff_tot / norm
return
end subroutine test_fock_3e_uhf_mo_cs
! ---
subroutine test_fock_3e_uhf_mo_a()
implicit none
integer :: i, j
double precision :: I_old, I_new
double precision :: diff_tot, diff, thr_ih, norm
PROVIDE fock_3e_uhf_mo_a fock_3e_uhf_mo_a_old
thr_ih = 1d-8
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
I_old = fock_3e_uhf_mo_a_old(j,i)
I_new = fock_3e_uhf_mo_a (j,i)
diff = dabs(I_old - I_new)
if(diff .gt. thr_ih) then
print *, ' problem in fock_3e_uhf_mo_a on ', j, i
print *, ' old value = ', I_old
print *, ' new value = ', I_new
!stop
endif
norm += dabs(I_old)
diff_tot += diff
enddo
enddo
print *, ' diff tot (%) = ', 100.d0 * diff_tot / norm
return
end subroutine test_fock_3e_uhf_mo_a
! ---
subroutine test_fock_3e_uhf_mo_b()
implicit none
integer :: i, j
double precision :: I_old, I_new
double precision :: diff_tot, diff, thr_ih, norm
PROVIDE fock_3e_uhf_mo_b fock_3e_uhf_mo_b_old
thr_ih = 1d-8
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
I_old = fock_3e_uhf_mo_b_old(j,i)
I_new = fock_3e_uhf_mo_b (j,i)
diff = dabs(I_old - I_new)
if(diff .gt. thr_ih) then
print *, ' problem in fock_3e_uhf_mo_b on ', j, i
print *, ' old value = ', I_old
print *, ' new value = ', I_new
!stop
endif
norm += dabs(I_old)
diff_tot += diff
enddo
enddo
print *, ' diff tot (%) = ', 100.d0 * diff_tot / norm
return
end subroutine test_fock_3e_uhf_mo_b
! ---
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