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fixed bug for env_type = None

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This commit is contained in:
AbdAmmar 2024-01-17 19:23:24 +01:00
parent 35a773ef7e
commit 8534b5c104
5 changed files with 297 additions and 107 deletions
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4
plugins/local/ao_many_one_e_ints/grad2_jmu_modif.irp.f
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@ -6,7 +6,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
BEGIN_DOC BEGIN_DOC
! !
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) [1 - erf(mu r12)]^2 ! \frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) [1 - erf(mu r12)]^2
! !
END_DOC END_DOC
@ -45,7 +45,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
expo_fit = expo_gauss_1_erf_x_2(i_fit) expo_fit = expo_gauss_1_erf_x_2(i_fit)
coef_fit = coef_gauss_1_erf_x_2(i_fit) coef_fit = coef_gauss_1_erf_x_2(i_fit)
tmp += -0.25d0 * coef_fit * overlap_gauss_r12_ao(r, expo_fit, i, j) tmp += 0.25d0 * coef_fit * overlap_gauss_r12_ao(r, expo_fit, i, j)
enddo enddo
int2_grad1u2_grad2u2(j,i,ipoint) = tmp int2_grad1u2_grad2u2(j,i,ipoint) = tmp

76
plugins/local/non_h_ints_mu/tc_integ.irp.f
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@ -207,7 +207,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do j = 1, ao_num do j = 1, ao_num
do i = 1, ao_num do i = 1, ao_num
int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1u2_grad2u2(i,j,ipoint) int2_grad1_u12_square_ao(i,j,ipoint) = -0.5d0 * int2_grad1u2_grad2u2(i,j,ipoint)
enddo enddo
enddo enddo
enddo enddo
@ -323,76 +323,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
endif ! use_ipp endif ! use_ipp
! elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
!
! PROVIDE mu_erf
! PROVIDE env_val env_grad
! PROVIDE Ir2_Mu_short_Du2_0 Ir2_Mu_short_Du2_x Ir2_Mu_short_Du2_y Ir2_Mu_short_Du2_z Ir2_Mu_short_Du2_2
! PROVIDE Ir2_Mu_long_Du2_0 Ir2_Mu_long_Du2_x Ir2_Mu_long_Du2_y Ir2_Mu_long_Du2_z Ir2_Mu_long_Du2_2
! PROVIDE Ir2_Mu_gauss_Du2
!
! tmp_ct = 1.d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
! tmp_ct2 = tmp_ct * tmp_ct
!
! int2_grad1_u12_square_ao = 0.d0
!
! !$OMP PARALLEL &
! !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, dr2, &
! !$OMP tmp1, tmp2, tmp3, tmp4, tmp5, tmp6, &
! !$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) &
! !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
! !$OMP tmp_ct, tmp_ct2, env_val, env_grad, &
! !$OMP Ir2_Mu_long_Du2_0, Ir2_Mu_long_Du2_x, &
! !$OMP Ir2_Mu_long_Du2_y, Ir2_Mu_long_Du2_z, &
! !$OMP Ir2_Mu_gauss_Du2, Ir2_Mu_long_Du2_2, &
! !$OMP Ir2_Mu_short_Du2_0, Ir2_Mu_short_Du2_x, &
! !$OMP Ir2_Mu_short_Du2_y, Ir2_Mu_short_Du2_z, &
! !$OMP Ir2_Mu_short_Du2_2, int2_grad1_u12_square_ao)
! !$OMP DO SCHEDULE (static)
! do ipoint = 1, n_points_final_grid
!
! x = final_grid_points(1,ipoint)
! y = final_grid_points(2,ipoint)
! z = final_grid_points(3,ipoint)
! r2 = x*x + y*y + z*z
!
! dx = env_grad(1,ipoint)
! dy = env_grad(2,ipoint)
! dz = env_grad(3,ipoint)
! dr2 = dx*dx + dy*dy + dz*dz
!
! tmp0_x = 0.5d0 * (dr2 * x + env_val(ipoint) * dx)
! tmp0_y = 0.5d0 * (dr2 * y + env_val(ipoint) * dy)
! tmp0_z = 0.5d0 * (dr2 * z + env_val(ipoint) * dz)
!
! tmp1 = 0.25d0 * (env_val(ipoint)*env_val(ipoint) + r2*dr2 + 2.d0*env_val(ipoint)*(x*dx+y*dy+z*dz))
! tmp3 = 0.25d0 * dr2
! tmp4 = tmp3 * tmp_ct2
! tmp5 = 0.50d0 * tmp_ct * (r2*dr2 + env_val(ipoint)*(x*dx+y*dy+z*dz))
! tmp6 = 0.50d0 * tmp_ct * dr2
!
! tmp1_x = 0.5d0 * tmp_ct * (2.d0*dr2*x + env_val(ipoint)*dx)
! tmp1_y = 0.5d0 * tmp_ct * (2.d0*dr2*y + env_val(ipoint)*dy)
! tmp1_z = 0.5d0 * tmp_ct * (2.d0*dr2*z + env_val(ipoint)*dz)
!
! do j = 1, ao_num
! do i = 1, ao_num
!
! tmp2 = tmp1_x * Ir2_Mu_long_Du2_x (i,j,ipoint) + tmp1_y * Ir2_Mu_long_Du2_y (i,j,ipoint) + tmp1_z * Ir2_Mu_long_Du2_z (i,j,ipoint) &
! - tmp0_x * Ir2_Mu_short_Du2_x(i,j,ipoint) - tmp0_y * Ir2_Mu_short_Du2_y(i,j,ipoint) - tmp0_z * Ir2_Mu_short_Du2_z(i,j,ipoint)
!
! int2_grad1_u12_square_ao(i,j,ipoint) = tmp1 * Ir2_Mu_short_Du2_0(i,j,ipoint) + tmp2 + tmp3 * Ir2_Mu_short_Du2_2(i,j,ipoint) &
! + tmp4 * Ir2_Mu_gauss_Du2(i,j,ipoint) - tmp5 * Ir2_Mu_long_Du2_0(i,j,ipoint) &
! - tmp6 * Ir2_Mu_long_Du2_2(i,j,ipoint)
! enddo
! enddo
! enddo
! !$OMP END DO
! !$OMP END PARALLEL
!
! int2_grad1_u12_square_ao = -0.5d0 * int2_grad1_u12_square_ao
else else
print *, ' Error in int2_grad1_u12_square_ao: Unknown Jastrow' print *, ' Error in int2_grad1_u12_square_ao: Unknown Jastrow'
@ -409,8 +339,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
PROVIDE j1e_gradx j1e_grady j1e_gradz PROVIDE j1e_gradx j1e_grady j1e_gradz
PROVIDE int2_grad1_u2e_ao PROVIDE int2_grad1_u2e_ao
tmp_ct1 = 2.d0 / (dble(elec_num) - 1.d0) tmp_ct1 = -1.0d0 / (dble(elec_num) - 1.d0)
tmp_ct2 = 1.d0 / ((dble(elec_num) - 1.d0) * (dble(elec_num) - 1.d0)) tmp_ct2 = -0.5d0 / ((dble(elec_num) - 1.d0) * (dble(elec_num) - 1.d0))
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &

265
plugins/local/non_h_ints_mu/test_non_h_ints.irp.f
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@ -37,7 +37,10 @@ program test_non_h
!call test_j1e_grad() !call test_j1e_grad()
call test_j1e_fit_ao() !call test_j1e_fit_ao()
call test_tc_grad_and_lapl_ao_new()
call test_tc_grad_square_ao_new()
end end
! --- ! ---
@ -849,3 +852,263 @@ end
! --- ! ---
subroutine test_tc_grad_and_lapl_ao_new()
implicit none
integer :: i, j, k, l
double precision :: i_old, i_new, diff, thr, accu, norm
double precision, allocatable :: tc_grad_and_lapl_ao_old(:,:,:,:)
PROVIDE tc_grad_and_lapl_ao_new
thr = 1d-10
norm = 0.d0
accu = 0.d0
allocate(tc_grad_and_lapl_ao_old(ao_num,ao_num,ao_num,ao_num))
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao_old', action="read")
read(11) tc_grad_and_lapl_ao_old
close(11)
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
i_old = tc_grad_and_lapl_ao_old(l,k,j,i)
i_new = tc_grad_and_lapl_ao_new(l,k,j,i)
diff = dabs(i_old - i_new)
if(diff .gt. thr) then
print *, ' problem in tc_grad_and_lapl_ao_new on:', l, k, j, i
print *, ' old :', i_old
print *, ' new :', i_new
stop
endif
accu += diff
norm += dabs(i_old)
enddo
enddo
enddo
enddo
deallocate(tc_grad_and_lapl_ao_old)
print*, ' accuracy (%) = ', 100.d0 * accu / norm
end
! ---
subroutine test_tc_grad_square_ao_new()
implicit none
integer :: i, j, k, l
double precision :: i_old, i_new, diff, thr, accu, norm
double precision, allocatable :: tc_grad_square_ao_old(:,:,:,:)
PROVIDE tc_grad_square_ao_new
thr = 1d-10
norm = 0.d0
accu = 0.d0
allocate(tc_grad_square_ao_old(ao_num,ao_num,ao_num,ao_num))
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_old', action="read")
read(11) tc_grad_square_ao_old
close(11)
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
i_old = tc_grad_square_ao_old(l,k,j,i)
i_new = tc_grad_square_ao_new(l,k,j,i)
diff = dabs(i_old - i_new)
if(diff .gt. thr) then
print *, ' problem in tc_grad_and_lapl_ao_new on:', l, k, j, i
print *, ' old :', i_old
print *, ' new :', i_new
stop
endif
accu += diff
norm += dabs(i_old)
enddo
enddo
enddo
enddo
deallocate(tc_grad_square_ao_old)
print*, ' accuracy (%) = ', 100.d0 * accu / norm
end
! ---
BEGIN_PROVIDER [double precision, tc_grad_square_ao_new, (ao_num, ao_num, ao_num, ao_num)]
implicit none
integer :: i, j, k, l, m, ipoint
double precision :: weight1, ao_k_r, ao_i_r
double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
double precision :: time0, time1
double precision, allocatable :: b_mat(:,:,:,:), c_mat(:,:,:)
double precision, external :: get_ao_two_e_integral
PROVIDe tc_integ_type
PROVIDE env_type
PROVIDE j2e_type
PROVIDE j1e_type
call wall_time(time0)
print *, ' providing tc_grad_square_ao_new ...'
PROVIDE int2_grad1_u12_square_ao
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
c_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 0.d0, tc_grad_square_ao_new, ao_num*ao_num)
FREE int2_grad1_u12_square_ao
if( (tc_integ_type .eq. "semi-analytic") .and. &
(j2e_type .eq. "Mu") .and. &
((env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss")) .and. &
use_ipp ) then
! an additional term is added here directly instead of
! being added in int2_grad1_u12_square_ao for performance
PROVIDE int2_u2_env2
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector, &
!$OMP env_square_grad, env_square_lapl, aos_grad_in_r_array_transp_bis)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.25d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
c_mat(ipoint,k,i) = weight1 * ( ao_k_r * ao_i_r * env_square_lapl(ipoint) &
+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)) * env_square_grad(ipoint,1) &
+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)) * env_square_grad(ipoint,2) &
+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)) * env_square_grad(ipoint,3) )
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_u2_env2(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 1.d0, tc_grad_square_ao_new, ao_num*ao_num)
FREE int2_u2_env2
endif ! use_ipp
deallocate(c_mat)
call sum_A_At(tc_grad_square_ao_new(1,1,1,1), ao_num*ao_num)
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao_new (min) = ', (time1 - time0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_new, (ao_num, ao_num, ao_num, ao_num)]
implicit none
integer :: i, j, k, l, m, ipoint
double precision :: weight1, ao_k_r, ao_i_r
double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
double precision :: time0, time1
double precision, allocatable :: b_mat(:,:,:,:), c_mat(:,:,:)
double precision, external :: get_ao_two_e_integral
PROVIDe tc_integ_type
PROVIDE env_type
PROVIDE j2e_type
PROVIDE j1e_type
call wall_time(time0)
print *, ' providing tc_grad_square_ao_new ...'
PROVIDE int2_grad1_u12_ao
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
tc_grad_and_lapl_ao_new = 0.d0
do m = 1, 3
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
, 1.d0, tc_grad_and_lapl_ao_new, ao_num*ao_num)
enddo
deallocate(b_mat)
FREE int2_grad1_u12_ao
FREE int2_grad1_u2e_ao
call sum_A_At(tc_grad_and_lapl_ao_new(1,1,1,1), ao_num*ao_num)
call wall_time(time1)
print*, ' Wall time for tc_grad_and_lapl_ao_new (min) = ', (time1 - time0) / 60.d0
END_PROVIDER
! ---

3
plugins/local/non_h_ints_mu/total_tc_int.irp.f
View File

@ -67,7 +67,6 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
allocate(c_mat(n_points_final_grid,ao_num,ao_num)) allocate(c_mat(n_points_final_grid,ao_num,ao_num))
c_mat = 0.d0
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) & !$OMP PRIVATE (i, k, ipoint) &
@ -99,7 +98,6 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
PROVIDE int2_u2_env2 PROVIDE int2_u2_env2
c_mat = 0.d0
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) & !$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
@ -142,7 +140,6 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3)) allocate(b_mat(n_points_final_grid,ao_num,ao_num,3))
b_mat = 0.d0
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) & !$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &

2
plugins/local/tc_bi_ortho/slater_tc_slow.irp.f
View File

@ -27,7 +27,7 @@ subroutine htilde_mu_mat_bi_ortho_tot_slow(key_j, key_i, Nint, htot)
call htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree, htot) call htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
endif endif
end subroutine htilde_mu_mat_bi_ortho_tot_slow end
! -- ! --