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homogenisation avec qmch=chem

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AbdAmmar 2024-01-16 19:07:20 +01:00
parent 2f40ff5776
commit 7bcc963a32
15 changed files with 222 additions and 221 deletions
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178
plugins/local/ao_many_one_e_ints/lin_fc_rsdft.irp.f
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@ -1,21 +1,21 @@
! --- ! ---
BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_0, (ao_num, ao_num, n_points_final_grid)] BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_0, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_x, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_x, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_y, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_y, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_z, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_z, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_2, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC BEGIN_DOC
! !
! Ir2_rsdft_long_Du_0 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] ! Ir2_Mu_long_Du_0 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12]
! !
! Ir2_rsdft_long_Du_x = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * x2 ! Ir2_Mu_long_Du_x = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * x2
! Ir2_rsdft_long_Du_y = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * y2 ! Ir2_Mu_long_Du_y = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * y2
! Ir2_rsdft_long_Du_z = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * z2 ! Ir2_Mu_long_Du_z = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * z2
! !
! Ir2_rsdft_long_Du_2 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * r2^2 ! Ir2_Mu_long_Du_2 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * r2^2
! !
END_DOC END_DOC
@ -32,7 +32,7 @@
PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent
print *, ' providing Ir2_rsdft_long_Du ...' print *, ' providing Ir2_Mu_long_Du ...'
call wall_time(wall0) call wall_time(wall0)
!$OMP PARALLEL DEFAULT (NONE) & !$OMP PARALLEL DEFAULT (NONE) &
@ -41,9 +41,9 @@
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_erf, & !$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_erf, &
!$OMP List_env1s_size, List_env1s_expo, & !$OMP List_env1s_size, List_env1s_expo, &
!$OMP List_env1s_coef, List_env1s_cent, & !$OMP List_env1s_coef, List_env1s_cent, &
!$OMP Ir2_rsdft_long_Du_0, Ir2_rsdft_long_Du_x, & !$OMP Ir2_Mu_long_Du_0, Ir2_Mu_long_Du_x, &
!$OMP Ir2_rsdft_long_Du_y, Ir2_rsdft_long_Du_z, & !$OMP Ir2_Mu_long_Du_y, Ir2_Mu_long_Du_z, &
!$OMP Ir2_rsdft_long_Du_2) !$OMP Ir2_Mu_long_Du_2)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -81,11 +81,11 @@
tmp_Du_2 = tmp_Du_2 + c_1s * (int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7)) tmp_Du_2 = tmp_Du_2 + c_1s * (int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7))
enddo enddo
Ir2_rsdft_long_Du_0(j,i,ipoint) = tmp_Du_0 Ir2_Mu_long_Du_0(j,i,ipoint) = tmp_Du_0
Ir2_rsdft_long_Du_x(j,i,ipoint) = tmp_Du_x Ir2_Mu_long_Du_x(j,i,ipoint) = tmp_Du_x
Ir2_rsdft_long_Du_y(j,i,ipoint) = tmp_Du_y Ir2_Mu_long_Du_y(j,i,ipoint) = tmp_Du_y
Ir2_rsdft_long_Du_z(j,i,ipoint) = tmp_Du_z Ir2_Mu_long_Du_z(j,i,ipoint) = tmp_Du_z
Ir2_rsdft_long_Du_2(j,i,ipoint) = tmp_Du_2 Ir2_Mu_long_Du_2(j,i,ipoint) = tmp_Du_2
enddo enddo
enddo enddo
enddo enddo
@ -95,27 +95,27 @@
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 2, ao_num do i = 2, ao_num
do j = 1, i-1 do j = 1, i-1
Ir2_rsdft_long_Du_0(j,i,ipoint) = Ir2_rsdft_long_Du_0(i,j,ipoint) Ir2_Mu_long_Du_0(j,i,ipoint) = Ir2_Mu_long_Du_0(i,j,ipoint)
Ir2_rsdft_long_Du_x(j,i,ipoint) = Ir2_rsdft_long_Du_x(i,j,ipoint) Ir2_Mu_long_Du_x(j,i,ipoint) = Ir2_Mu_long_Du_x(i,j,ipoint)
Ir2_rsdft_long_Du_y(j,i,ipoint) = Ir2_rsdft_long_Du_y(i,j,ipoint) Ir2_Mu_long_Du_y(j,i,ipoint) = Ir2_Mu_long_Du_y(i,j,ipoint)
Ir2_rsdft_long_Du_z(j,i,ipoint) = Ir2_rsdft_long_Du_z(i,j,ipoint) Ir2_Mu_long_Du_z(j,i,ipoint) = Ir2_Mu_long_Du_z(i,j,ipoint)
Ir2_rsdft_long_Du_2(j,i,ipoint) = Ir2_rsdft_long_Du_2(i,j,ipoint) Ir2_Mu_long_Du_2(j,i,ipoint) = Ir2_Mu_long_Du_2(i,j,ipoint)
enddo enddo
enddo enddo
enddo enddo
call wall_time(wall1) call wall_time(wall1)
print*, ' wall time for Ir2_rsdft_long_Du (min) = ', (wall1 - wall0) / 60.d0 print*, ' wall time for Ir2_Mu_long_Du (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du, (ao_num, ao_num, n_points_final_grid)] BEGIN_PROVIDER [double precision, Ir2_Mu_gauss_Du, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC BEGIN_DOC
! !
! Ir2_rsdft_gauss_Du = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) e^{-(mu r_12)^2} ! Ir2_Mu_gauss_Du = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) e^{-(mu r_12)^2}
! !
END_DOC END_DOC
@ -136,7 +136,7 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du, (ao_num, ao_num, n_points_
PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent
print *, ' providing Ir2_rsdft_gauss_Du ...' print *, ' providing Ir2_Mu_gauss_Du ...'
call wall_time(wall0) call wall_time(wall0)
mu_sq = mu_erf * mu_erf mu_sq = mu_erf * mu_erf
@ -147,7 +147,7 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du, (ao_num, ao_num, n_points_
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, & !$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
!$OMP List_env1s_size, List_env1s_expo, & !$OMP List_env1s_size, List_env1s_expo, &
!$OMP List_env1s_coef, List_env1s_cent, & !$OMP List_env1s_coef, List_env1s_cent, &
!$OMP Ir2_rsdft_gauss_Du) !$OMP Ir2_Mu_gauss_Du)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -186,7 +186,7 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du, (ao_num, ao_num, n_points_
tmp_Du += coef * overlap_gauss_r12_ao(B_center, beta, j, i) tmp_Du += coef * overlap_gauss_r12_ao(B_center, beta, j, i)
enddo enddo
Ir2_rsdft_gauss_Du(j,i,ipoint) = tmp_Du Ir2_Mu_gauss_Du(j,i,ipoint) = tmp_Du
enddo enddo
enddo enddo
enddo enddo
@ -197,33 +197,33 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du, (ao_num, ao_num, n_points_
do i = 2, ao_num do i = 2, ao_num
do j = 1, i-1 do j = 1, i-1
Ir2_rsdft_gauss_Du(j,i,ipoint) = Ir2_rsdft_gauss_Du(i,j,ipoint) Ir2_Mu_gauss_Du(j,i,ipoint) = Ir2_Mu_gauss_Du(i,j,ipoint)
enddo enddo
enddo enddo
enddo enddo
call wall_time(wall1) call wall_time(wall1)
print*, ' wall time for Ir2_rsdft_gauss_Du (min) = ', (wall1 - wall0) / 60.d0 print*, ' wall time for Ir2_Mu_gauss_Du (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_0, (ao_num, ao_num, n_points_final_grid)] BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_0, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_x, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_x, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_y, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_y, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_z, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_z, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_2, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC BEGIN_DOC
! !
! Ir2_rsdft_long_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] ! Ir2_Mu_long_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12]
! !
! Ir2_rsdft_long_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * x2 ! Ir2_Mu_long_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * x2
! Ir2_rsdft_long_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * y2 ! Ir2_Mu_long_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * y2
! Ir2_rsdft_long_Du2_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * z2 ! Ir2_Mu_long_Du2_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * z2
! !
! Ir2_rsdft_long_Du2_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * r2^2 ! Ir2_Mu_long_Du2_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * r2^2
! !
END_DOC END_DOC
@ -242,7 +242,7 @@ END_PROVIDER
PROVIDE final_grid_points PROVIDE final_grid_points
PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
print *, ' providing Ir2_rsdft_long_Du2 ...' print *, ' providing Ir2_Mu_long_Du2 ...'
call wall_time(wall0) call wall_time(wall0)
mu_sq = mu_erf * mu_erf mu_sq = mu_erf * mu_erf
@ -255,9 +255,9 @@ END_PROVIDER
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, & !$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
!$OMP mu_erf, List_env1s_square_size, List_env1s_square_expo, & !$OMP mu_erf, List_env1s_square_size, List_env1s_square_expo, &
!$OMP List_env1s_square_coef, List_env1s_square_cent, & !$OMP List_env1s_square_coef, List_env1s_square_cent, &
!$OMP Ir2_rsdft_long_Du2_0, Ir2_rsdft_long_Du2_x, & !$OMP Ir2_Mu_long_Du2_0, Ir2_Mu_long_Du2_x, &
!$OMP Ir2_rsdft_long_Du2_y, Ir2_rsdft_long_Du2_z, & !$OMP Ir2_Mu_long_Du2_y, Ir2_Mu_long_Du2_z, &
!$OMP Ir2_rsdft_long_Du2_2) !$OMP Ir2_Mu_long_Du2_2)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -310,11 +310,11 @@ END_PROVIDER
tmp_Du2_2 = tmp_Du2_2 + coef * (int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7)) tmp_Du2_2 = tmp_Du2_2 + coef * (int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7))
enddo enddo
Ir2_rsdft_long_Du2_0(j,i,ipoint) = tmp_Du2_0 Ir2_Mu_long_Du2_0(j,i,ipoint) = tmp_Du2_0
Ir2_rsdft_long_Du2_x(j,i,ipoint) = tmp_Du2_x Ir2_Mu_long_Du2_x(j,i,ipoint) = tmp_Du2_x
Ir2_rsdft_long_Du2_y(j,i,ipoint) = tmp_Du2_y Ir2_Mu_long_Du2_y(j,i,ipoint) = tmp_Du2_y
Ir2_rsdft_long_Du2_z(j,i,ipoint) = tmp_Du2_z Ir2_Mu_long_Du2_z(j,i,ipoint) = tmp_Du2_z
Ir2_rsdft_long_Du2_2(j,i,ipoint) = tmp_Du2_2 Ir2_Mu_long_Du2_2(j,i,ipoint) = tmp_Du2_2
enddo enddo
enddo enddo
enddo enddo
@ -324,27 +324,27 @@ END_PROVIDER
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 2, ao_num do i = 2, ao_num
do j = 1, i-1 do j = 1, i-1
Ir2_rsdft_long_Du2_0(j,i,ipoint) = Ir2_rsdft_long_Du2_0(i,j,ipoint) Ir2_Mu_long_Du2_0(j,i,ipoint) = Ir2_Mu_long_Du2_0(i,j,ipoint)
Ir2_rsdft_long_Du2_x(j,i,ipoint) = Ir2_rsdft_long_Du2_x(i,j,ipoint) Ir2_Mu_long_Du2_x(j,i,ipoint) = Ir2_Mu_long_Du2_x(i,j,ipoint)
Ir2_rsdft_long_Du2_y(j,i,ipoint) = Ir2_rsdft_long_Du2_y(i,j,ipoint) Ir2_Mu_long_Du2_y(j,i,ipoint) = Ir2_Mu_long_Du2_y(i,j,ipoint)
Ir2_rsdft_long_Du2_z(j,i,ipoint) = Ir2_rsdft_long_Du2_z(i,j,ipoint) Ir2_Mu_long_Du2_z(j,i,ipoint) = Ir2_Mu_long_Du2_z(i,j,ipoint)
Ir2_rsdft_long_Du2_2(j,i,ipoint) = Ir2_rsdft_long_Du2_2(i,j,ipoint) Ir2_Mu_long_Du2_2(j,i,ipoint) = Ir2_Mu_long_Du2_2(i,j,ipoint)
enddo enddo
enddo enddo
enddo enddo
call wall_time(wall1) call wall_time(wall1)
print*, ' wall time for Ir2_rsdft_long_Du2 (min) = ', (wall1 - wall0) / 60.d0 print*, ' wall time for Ir2_Mu_long_Du2 (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du2, (ao_num, ao_num, n_points_final_grid)] BEGIN_PROVIDER [double precision, Ir2_Mu_gauss_Du2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC BEGIN_DOC
! !
! Ir2_rsdft_gauss_Du2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 e^{-(mu r_12)^2} ! Ir2_Mu_gauss_Du2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 e^{-(mu r_12)^2}
! !
END_DOC END_DOC
@ -365,7 +365,7 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du2, (ao_num, ao_num, n_points
PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
print *, ' providing Ir2_rsdft_gauss_Du2 ...' print *, ' providing Ir2_Mu_gauss_Du2 ...'
call wall_time(wall0) call wall_time(wall0)
mu_sq = 2.d0 * mu_erf * mu_erf mu_sq = 2.d0 * mu_erf * mu_erf
@ -376,7 +376,7 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du2, (ao_num, ao_num, n_points
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, & !$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
!$OMP List_env1s_square_size, List_env1s_square_expo, & !$OMP List_env1s_square_size, List_env1s_square_expo, &
!$OMP List_env1s_square_coef, List_env1s_square_cent, & !$OMP List_env1s_square_coef, List_env1s_square_cent, &
!$OMP Ir2_rsdft_gauss_Du2) !$OMP Ir2_Mu_gauss_Du2)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -415,7 +415,7 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du2, (ao_num, ao_num, n_points
tmp_Du2 += coef * overlap_gauss_r12_ao(B_center, beta, j, i) tmp_Du2 += coef * overlap_gauss_r12_ao(B_center, beta, j, i)
enddo enddo
Ir2_rsdft_gauss_Du2(j,i,ipoint) = tmp_Du2 Ir2_Mu_gauss_Du2(j,i,ipoint) = tmp_Du2
enddo enddo
enddo enddo
enddo enddo
@ -426,33 +426,33 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du2, (ao_num, ao_num, n_points
do i = 2, ao_num do i = 2, ao_num
do j = 1, i-1 do j = 1, i-1
Ir2_rsdft_gauss_Du2(j,i,ipoint) = Ir2_rsdft_gauss_Du2(i,j,ipoint) Ir2_Mu_gauss_Du2(j,i,ipoint) = Ir2_Mu_gauss_Du2(i,j,ipoint)
enddo enddo
enddo enddo
enddo enddo
call wall_time(wall1) call wall_time(wall1)
print*, ' wall time for Ir2_rsdft_gauss_Du2 (min) = ', (wall1 - wall0) / 60.d0 print*, ' wall time for Ir2_Mu_gauss_Du2 (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [double precision, Ir2_rsdft_short_Du2_0, (ao_num, ao_num, n_points_final_grid)] BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_0, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_rsdft_short_Du2_x, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_x, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_rsdft_short_Du2_y, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_y, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_rsdft_short_Du2_z, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_z, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_rsdft_short_Du2_2, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC BEGIN_DOC
! !
! Ir2_rsdft_short_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 ! Ir2_Mu_short_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2
! !
! Ir2_rsdft_short_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * x2 ! Ir2_Mu_short_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * x2
! Ir2_rsdft_short_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * y2 ! Ir2_Mu_short_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * y2
! Ir2_rsdft_short_Du2_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * z2 ! Ir2_Mu_short_Du2_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * z2
! !
! Ir2_rsdft_short_Du2_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * r2^2 ! Ir2_Mu_short_Du2_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * r2^2
! !
END_DOC END_DOC
@ -470,7 +470,7 @@ END_PROVIDER
PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
PROVIDE ng_fit_jast expo_gauss_1_erf_x_2 coef_gauss_1_erf_x_2 PROVIDE ng_fit_jast expo_gauss_1_erf_x_2 coef_gauss_1_erf_x_2
print *, ' providing Ir2_rsdft_short_Du2 ...' print *, ' providing Ir2_Mu_short_Du2 ...'
call wall_time(wall0) call wall_time(wall0)
!$OMP PARALLEL DEFAULT (NONE) & !$OMP PARALLEL DEFAULT (NONE) &
@ -482,9 +482,9 @@ END_PROVIDER
!$OMP ng_fit_jast, expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, & !$OMP ng_fit_jast, expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_env1s_square_size, List_env1s_square_expo, & !$OMP List_env1s_square_size, List_env1s_square_expo, &
!$OMP List_env1s_square_coef, List_env1s_square_cent, & !$OMP List_env1s_square_coef, List_env1s_square_cent, &
!$OMP Ir2_rsdft_short_Du2_0, Ir2_rsdft_short_Du2_x, & !$OMP Ir2_Mu_short_Du2_0, Ir2_Mu_short_Du2_x, &
!$OMP Ir2_rsdft_short_Du2_y, Ir2_rsdft_short_Du2_z, & !$OMP Ir2_Mu_short_Du2_y, Ir2_Mu_short_Du2_z, &
!$OMP Ir2_rsdft_short_Du2_2) !$OMP Ir2_Mu_short_Du2_2)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -542,11 +542,11 @@ END_PROVIDER
enddo ! i_1s enddo ! i_1s
enddo ! i_fit enddo ! i_fit
Ir2_rsdft_short_Du2_0(j,i,ipoint) = tmp_Du2_0 Ir2_Mu_short_Du2_0(j,i,ipoint) = tmp_Du2_0
Ir2_rsdft_short_Du2_x(j,i,ipoint) = tmp_Du2_x Ir2_Mu_short_Du2_x(j,i,ipoint) = tmp_Du2_x
Ir2_rsdft_short_Du2_y(j,i,ipoint) = tmp_Du2_y Ir2_Mu_short_Du2_y(j,i,ipoint) = tmp_Du2_y
Ir2_rsdft_short_Du2_z(j,i,ipoint) = tmp_Du2_z Ir2_Mu_short_Du2_z(j,i,ipoint) = tmp_Du2_z
Ir2_rsdft_short_Du2_2(j,i,ipoint) = tmp_Du2_2 Ir2_Mu_short_Du2_2(j,i,ipoint) = tmp_Du2_2
enddo ! j enddo ! j
enddo ! i enddo ! i
enddo ! ipoint enddo ! ipoint
@ -556,17 +556,17 @@ END_PROVIDER
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 2, ao_num do i = 2, ao_num
do j = 1, i-1 do j = 1, i-1
Ir2_rsdft_short_Du2_0(j,i,ipoint) = Ir2_rsdft_short_Du2_0(i,j,ipoint) Ir2_Mu_short_Du2_0(j,i,ipoint) = Ir2_Mu_short_Du2_0(i,j,ipoint)
Ir2_rsdft_short_Du2_x(j,i,ipoint) = Ir2_rsdft_short_Du2_x(i,j,ipoint) Ir2_Mu_short_Du2_x(j,i,ipoint) = Ir2_Mu_short_Du2_x(i,j,ipoint)
Ir2_rsdft_short_Du2_y(j,i,ipoint) = Ir2_rsdft_short_Du2_y(i,j,ipoint) Ir2_Mu_short_Du2_y(j,i,ipoint) = Ir2_Mu_short_Du2_y(i,j,ipoint)
Ir2_rsdft_short_Du2_z(j,i,ipoint) = Ir2_rsdft_short_Du2_z(i,j,ipoint) Ir2_Mu_short_Du2_z(j,i,ipoint) = Ir2_Mu_short_Du2_z(i,j,ipoint)
Ir2_rsdft_short_Du2_2(j,i,ipoint) = Ir2_rsdft_short_Du2_2(i,j,ipoint) Ir2_Mu_short_Du2_2(j,i,ipoint) = Ir2_Mu_short_Du2_2(i,j,ipoint)
enddo enddo
enddo enddo
enddo enddo
call wall_time(wall1) call wall_time(wall1)
print*, ' wall time for Ir2_rsdft_short_Du2 (min) = ', (wall1 - wall0) / 60.d0 print*, ' wall time for Ir2_Mu_short_Du2 (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER END_PROVIDER

16
plugins/local/ao_many_one_e_ints/listj1b.irp.f
View File

@ -7,11 +7,11 @@ BEGIN_PROVIDER [integer, List_env1s_size]
PROVIDE env_type PROVIDE env_type
if(env_type .eq. "prod-gauss") then if(env_type .eq. "Prod_Gauss") then
List_env1s_size = 2**nucl_num List_env1s_size = 2**nucl_num
elseif(env_type .eq. "sum-gauss") then elseif(env_type .eq. "Sum_Gauss") then
List_env1s_size = nucl_num + 1 List_env1s_size = nucl_num + 1
@ -67,7 +67,7 @@ END_PROVIDER
List_env1s_expo = 0.d0 List_env1s_expo = 0.d0
List_env1s_cent = 0.d0 List_env1s_cent = 0.d0
if(env_type .eq. "prod-gauss") then if(env_type .eq. "Prod_Gauss") then
do i = 1, List_env1s_size do i = 1, List_env1s_size
@ -121,7 +121,7 @@ END_PROVIDER
List_env1s_coef(i) = (-1.d0)**dble(phase) * dexp(-List_env1s_coef(i)) List_env1s_coef(i) = (-1.d0)**dble(phase) * dexp(-List_env1s_coef(i))
enddo enddo
elseif(env_type .eq. "sum-gauss") then elseif(env_type .eq. "Sum_Gauss") then
List_env1s_coef( 1) = 1.d0 List_env1s_coef( 1) = 1.d0
List_env1s_expo( 1) = 0.d0 List_env1s_expo( 1) = 0.d0
@ -150,11 +150,11 @@ BEGIN_PROVIDER [integer, List_env1s_square_size]
implicit none implicit none
double precision :: tmp double precision :: tmp
if(env_type .eq. "prod-gauss") then if(env_type .eq. "Prod_Gauss") then
List_env1s_square_size = 3**nucl_num List_env1s_square_size = 3**nucl_num
elseif(env_type .eq. "sum-gauss") then elseif(env_type .eq. "Sum_Gauss") then
tmp = 0.5d0 * dble(nucl_num) * (dble(nucl_num) + 3.d0) tmp = 0.5d0 * dble(nucl_num) * (dble(nucl_num) + 3.d0)
List_env1s_square_size = int(tmp) + 1 List_env1s_square_size = int(tmp) + 1
@ -224,7 +224,7 @@ END_PROVIDER
List_env1s_square_expo = 0.d0 List_env1s_square_expo = 0.d0
List_env1s_square_cent = 0.d0 List_env1s_square_cent = 0.d0
if(env_type .eq. "prod-gauss") then if(env_type .eq. "Prod_Gauss") then
do i = 1, List_env1s_square_size do i = 1, List_env1s_square_size
@ -280,7 +280,7 @@ END_PROVIDER
List_env1s_square_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_env1s_square_coef(i)) List_env1s_square_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_env1s_square_coef(i))
enddo enddo
elseif(env_type .eq. "sum-gauss") then elseif(env_type .eq. "Sum_Gauss") then
ii = 1 ii = 1
List_env1s_square_coef( ii) = 1.d0 List_env1s_square_coef( ii) = 1.d0

12
plugins/local/jastrow/EZFIO.cfg
View File

@ -1,21 +1,21 @@
[j2e_type] [j2e_type]
type: character*(32) type: character*(32)
doc: type of the 2e-Jastrow: [ none | rs-dft | rs-dft-murho | champ ] doc: type of the 2e-Jastrow: [ None | Mu | Mur | Qmckl ]
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: rs-dft default: Mu
[j1e_type] [j1e_type]
type: character*(32) type: character*(32)
doc: type of the 1e-Jastrow: [ none | gauss ] doc: type of the 1e-Jastrow: [ None | Gauss | Charge_Harmonizer ]
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: none default: None
[env_type] [env_type]
type: character*(32) type: character*(32)
doc: type of 1-body Jastrow: [ none | prod-gauss | sum-gauss | sum-slat | sum-quartic ] doc: type of 1-body Jastrow: [ None | Prod_Gauss | Sum_Gauss | Sum_Slat | Sum_Quartic ]
interface: ezfio, provider, ocaml interface: ezfio, provider, ocaml
default: sum-gauss default: Sum_Gauss
[jast_qmckl_type_nucl_num] [jast_qmckl_type_nucl_num]
doc: Number of different nuclei types in QMCkl jastrow doc: Number of different nuclei types in QMCkl jastrow

10
plugins/local/jastrow/README.md
View File

@ -11,7 +11,7 @@ The main keywords are:
1. **none:** No 2e-Jastrow is used. 1. **none:** No 2e-Jastrow is used.
2. **rs-dft:** 2e-Jastrow inspired by Range Separated Density Functional Theory. It has the following shape: 2. **Mu:** 2e-Jastrow inspired by Range Separated Density Functional Theory. It has the following shape:
<p align="center"> <p align="center">
<img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7D%5Ctau=%5Cfrac%7B1%7D%7B2%7D%5Csum_%7Bi,j%5Cneq%20i%7Du(%5Cmathbf%7Br%7D_i,%5Cmathbf%7Br%7D_j)"> <img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7D%5Ctau=%5Cfrac%7B1%7D%7B2%7D%5Csum_%7Bi,j%5Cneq%20i%7Du(%5Cmathbf%7Br%7D_i,%5Cmathbf%7Br%7D_j)">
</p> </p>
@ -30,12 +30,12 @@ The 2-electron Jastrow is multiplied by an envelope \(v\):
- if `env_type` is **none**: No envelope is used. - if `env_type` is **none**: No envelope is used.
- if `env_type` is **prod-gauss**: - if `env_type` is **Prod_Gauss**:
<p align="center"> <p align="center">
<img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7D%20v(%5Cmathbf%7Br%7D)=%5Cprod_%7BA%7D%5Cleft(1-e%5E%7B-%5Calpha_A(%5Cmathbf%7Br%7D-%5Cmathbf%7BR%7D_A)%5E2%7D%5Cright)"> <img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7D%20v(%5Cmathbf%7Br%7D)=%5Cprod_%7BA%7D%5Cleft(1-e%5E%7B-%5Calpha_A(%5Cmathbf%7Br%7D-%5Cmathbf%7BR%7D_A)%5E2%7D%5Cright)">
</p> </p>
- if `env_type` is **sum-gauss**: - if `env_type` is **Sum_Gauss**:
<p align="center"> <p align="center">
<img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7D%20v(%5Cmathbf%7Br%7D)=1-%5Csum_%7BA%7Dc_A%20e%5E%7B-%5Calpha_A(%5Cmathbf%7Br%7D-%5Cmathbf%7BR%7D_A)%5E2%7D"> <img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7D%20v(%5Cmathbf%7Br%7D)=1-%5Csum_%7BA%7Dc_A%20e%5E%7B-%5Calpha_A(%5Cmathbf%7Br%7D-%5Cmathbf%7BR%7D_A)%5E2%7D">
</p> </p>
@ -52,7 +52,7 @@ The 1-electron Jastrow used is:
- if `j1e_type` is **none**: No one-electron Jastrow is used. - if `j1e_type` is **none**: No one-electron Jastrow is used.
- if `j1e_type` is **gauss**: We use - if `j1e_type` is **Gauss**: We use
<p align="center"> <p align="center">
<img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7Du_%7B1e%7D(%5Cmathbf%7Br%7D)=%5Csum_A%5Csum_%7Bp_A%7Dc_%7Bp_A%7De%5E%7B-%5Calpha_%7Bp_A%7D(%5Cmathbf%7Br%7D-%5Cmathbf%7BR%7D_A)%5E2%7D"> <img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7Du_%7B1e%7D(%5Cmathbf%7Br%7D)=%5Csum_A%5Csum_%7Bp_A%7Dc_%7Bp_A%7De%5E%7B-%5Calpha_%7Bp_A%7D(%5Cmathbf%7Br%7D-%5Cmathbf%7BR%7D_A)%5E2%7D">
</p> </p>
@ -60,7 +60,7 @@ The 1-electron Jastrow used is:
are defined by the tables `j1e_coef` and `j1e_expo`, respectively. are defined by the tables `j1e_coef` and `j1e_expo`, respectively.
- if `j1e_type` is **charge-harmonizer**: The one-electron Jastrow factor aims to offset the adverse impact of modifying the charge density induced by the two-electron factor - if `j1e_type` is **Charge_Harmonizer**: The one-electron Jastrow factor aims to offset the adverse impact of modifying the charge density induced by the two-electron factor
<p align="center"> <p align="center">
<img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7Du_%7B1e%7D(%5Cmathbf%7Br%7D_1)=-%5Cfrac%7BN-1%7D%7B2N%7D%5C,%5Csum_%7B%5Csigma%7D%5C,%5Cint%20d%5Cmathbf%7Br%7D_2%5C,%5Crho%5E%7B%5Csigma%7D(%5Cmathbf%7Br%7D_2)%5C,u_%7B2e%7D(%5Cmathbf%7Br%7D_1,%5Cmathbf%7Br%7D_2)"> <img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7Du_%7B1e%7D(%5Cmathbf%7Br%7D_1)=-%5Cfrac%7BN-1%7D%7B2N%7D%5C,%5Csum_%7B%5Csigma%7D%5C,%5Cint%20d%5Cmathbf%7Br%7D_2%5C,%5Crho%5E%7B%5Csigma%7D(%5Cmathbf%7Br%7D_2)%5C,u_%7B2e%7D(%5Cmathbf%7Br%7D_1,%5Cmathbf%7Br%7D_2)">
</p> </p>

12
plugins/local/non_h_ints_mu/debug_integ_jmu_modif.irp.f
View File

@ -29,7 +29,7 @@ program debug_integ_jmu_modif
!call test_vect_overlap_gauss_r12_ao() !call test_vect_overlap_gauss_r12_ao()
!call test_vect_overlap_gauss_r12_ao_with1s() !call test_vect_overlap_gauss_r12_ao_with1s()
!call test_Ir2_rsdft_long_Du_0() !call test_Ir2_Mu_long_Du_0()
end end
@ -731,17 +731,17 @@ end
! --- ! ---
subroutine test_Ir2_rsdft_long_Du_0() subroutine test_Ir2_Mu_long_Du_0()
implicit none implicit none
integer :: i, j, ipoint integer :: i, j, ipoint
double precision :: i_old, i_new double precision :: i_old, i_new
double precision :: acc_ij, acc_tot, eps_ij, normalz double precision :: acc_ij, acc_tot, eps_ij, normalz
print*, ' test_Ir2_rsdft_long_Du_0 ...' print*, ' test_Ir2_Mu_long_Du_0 ...'
PROVIDE v_ij_erf_rk_cst_mu_env PROVIDE v_ij_erf_rk_cst_mu_env
PROVIDE Ir2_rsdft_long_Du_0 PROVIDE Ir2_Mu_long_Du_0
eps_ij = 1d-10 eps_ij = 1d-10
acc_tot = 0.d0 acc_tot = 0.d0
@ -752,11 +752,11 @@ subroutine test_Ir2_rsdft_long_Du_0()
do i = 1, ao_num do i = 1, ao_num
i_old = v_ij_erf_rk_cst_mu_env(i,j,ipoint) i_old = v_ij_erf_rk_cst_mu_env(i,j,ipoint)
i_new = Ir2_rsdft_long_Du_0 (i,j,ipoint) i_new = Ir2_Mu_long_Du_0 (i,j,ipoint)
acc_ij = dabs(i_old - i_new) acc_ij = dabs(i_old - i_new)
if(acc_ij .gt. eps_ij) then if(acc_ij .gt. eps_ij) then
print *, ' problem in Ir2_rsdft_long_Du_0 on', i, j, ipoint print *, ' problem in Ir2_Mu_long_Du_0 on', i, j, ipoint
print *, ' old integ = ', i_old print *, ' old integ = ', i_old
print *, ' new integ = ', i_new print *, ' new integ = ', i_new
print *, ' diff = ', acc_ij print *, ' diff = ', acc_ij

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

@ -267,7 +267,7 @@ BEGIN_PROVIDER [double precision, grad12_j12_test, (ao_num, ao_num, n_points_fin
print*, ' providing grad12_j12_test ...' print*, ' providing grad12_j12_test ...'
call wall_time(time0) call wall_time(time0)
if((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then if((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
tmp1 = env_val(ipoint) tmp1 = env_val(ipoint)

10
plugins/local/non_h_ints_mu/j12_nucl_utils.irp.f
View File

@ -8,7 +8,7 @@ BEGIN_PROVIDER [double precision, env_val, (n_points_final_grid)]
double precision :: x, y, z, dx, dy, dz double precision :: x, y, z, dx, dy, dz
double precision :: a, d, e, fact_r double precision :: a, d, e, fact_r
if(env_type .eq. "prod-gauss") then if(env_type .eq. "Prod_Gauss") then
! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)] ! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
@ -33,7 +33,7 @@ BEGIN_PROVIDER [double precision, env_val, (n_points_final_grid)]
env_val(ipoint) = fact_r env_val(ipoint) = fact_r
enddo enddo
elseif(env_type .eq. "sum-gauss") then elseif(env_type .eq. "Sum_Gauss") then
! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2) ! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2)
@ -77,7 +77,7 @@ BEGIN_PROVIDER [double precision, env_grad, (3, n_points_final_grid)]
double precision :: fact_x, fact_y, fact_z double precision :: fact_x, fact_y, fact_z
double precision :: ax_der, ay_der, az_der, a_expo double precision :: ax_der, ay_der, az_der, a_expo
if(env_type .eq. "prod-gauss") then if(env_type .eq. "Prod_Gauss") then
! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)] ! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
@ -121,7 +121,7 @@ BEGIN_PROVIDER [double precision, env_grad, (3, n_points_final_grid)]
env_grad(3,ipoint) = fact_z env_grad(3,ipoint) = fact_z
enddo enddo
elseif(env_type .eq. "sum-gauss") then elseif(env_type .eq. "Sum_Gauss") then
! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2) ! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2)
@ -176,7 +176,7 @@ END_PROVIDER
PROVIDE List_env1s_square_coef List_env1s_square_expo List_env1s_square_cent PROVIDE List_env1s_square_coef List_env1s_square_expo List_env1s_square_cent
if((env_type .eq. "prod-gauss") .or. (env_type .eq. "sum-gauss")) then if((env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss")) then
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid

14
plugins/local/non_h_ints_mu/jast_1e.irp.f
View File

@ -14,11 +14,11 @@ BEGIN_PROVIDER [double precision, j1e_val, (n_points_final_grid)]
call wall_time(time0) call wall_time(time0)
print*, ' providing j1e_val ...' print*, ' providing j1e_val ...'
if(j1e_type .eq. "none") then if(j1e_type .eq. "None") then
j1e_val = 0.d0 j1e_val = 0.d0
elseif(j1e_type .eq. "gauss") then elseif(j1e_type .eq. "Gauss") then
! \sum_{A} \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2) ! \sum_{A} \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2)
@ -81,13 +81,13 @@ END_PROVIDER
call wall_time(time0) call wall_time(time0)
print*, ' providing j1e_grad ...' print*, ' providing j1e_grad ...'
if(j1e_type .eq. "none") then if(j1e_type .eq. "None") then
j1e_gradx = 0.d0 j1e_gradx = 0.d0
j1e_grady = 0.d0 j1e_grady = 0.d0
j1e_gradz = 0.d0 j1e_gradz = 0.d0
elseif(j1e_type .eq. "gauss") then elseif(j1e_type .eq. "Gauss") then
! - \sum_{A} (r - R_A) \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2) ! - \sum_{A} (r - R_A) \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2)
@ -126,7 +126,7 @@ END_PROVIDER
j1e_gradz(ipoint) = 2.d0 * tmp_z j1e_gradz(ipoint) = 2.d0 * tmp_z
enddo enddo
elseif(j1e_type .eq. "charge-harmonizer") then elseif(j1e_type .eq. "Charge_Harmonizer") then
! The - sign is in the integral over r2 ! The - sign is in the integral over r2
! [(N-1)/2N] x \sum_{\mu,\nu} P_{\mu,\nu} \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_\mu(r2) \phi_nu(r2) ! [(N-1)/2N] x \sum_{\mu,\nu} P_{\mu,\nu} \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_\mu(r2) \phi_nu(r2)
@ -180,11 +180,11 @@ BEGIN_PROVIDER [double precision, j1e_lapl, (n_points_final_grid)]
double precision :: x, y, z, dx, dy, dz, d2 double precision :: x, y, z, dx, dy, dz, d2
double precision :: a, c, g, tmp double precision :: a, c, g, tmp
if(j1e_type .eq. "none") then if(j1e_type .eq. "None") then
j1e_lapl = 0.d0 j1e_lapl = 0.d0
elseif(j1e_type .eq. "gauss") then elseif(j1e_type .eq. "Gauss") then
! - \sum_{A} (r - R_A) \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2) ! - \sum_{A} (r - R_A) \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2)

26
plugins/local/non_h_ints_mu/jast_1e_utils.irp.f
View File

@ -41,7 +41,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
! --- ! ---
if((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) then if((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
@ -68,7 +68,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
PROVIDE env_type env_val env_grad PROVIDE env_type env_val env_grad
PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
@ -101,12 +101,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
PROVIDE mu_erf PROVIDE mu_erf
PROVIDE env_type env_val env_grad PROVIDE env_type env_val env_grad
PROVIDE Ir2_rsdft_long_Du_0 Ir2_rsdft_long_Du_x Ir2_rsdft_long_Du_y Ir2_rsdft_long_Du_z Ir2_rsdft_long_Du_2 PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
PROVIDE Ir2_rsdft_gauss_Du PROVIDE Ir2_Mu_gauss_Du
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf) tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
@ -117,10 +117,10 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, & !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
!$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) & !$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 SHARED (ao_num, n_points_final_grid, final_grid_points, &
!$OMP tmp_ct, env_val, env_grad, Ir2_rsdft_long_Du_0, & !$OMP tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0, &
!$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, & !$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
!$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, & !$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
!$OMP Ir2_rsdft_long_Du_2, int2_grad1_u2b_ao) !$OMP Ir2_Mu_long_Du_2, int2_grad1_u2b_ao)
!$OMP DO SCHEDULE (static) !$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -146,11 +146,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
do j = 1, ao_num do j = 1, ao_num
do i = 1, ao_num do i = 1, ao_num
tmp2 = 0.5d0 * Ir2_rsdft_long_Du_2(i,j,ipoint) - x * Ir2_rsdft_long_Du_x(i,j,ipoint) - y * Ir2_rsdft_long_Du_y(i,j,ipoint) - z * Ir2_rsdft_long_Du_z(i,j,ipoint) tmp2 = 0.5d0 * Ir2_Mu_long_Du_2(i,j,ipoint) - x * Ir2_Mu_long_Du_x(i,j,ipoint) - y * Ir2_Mu_long_Du_y(i,j,ipoint) - z * Ir2_Mu_long_Du_z(i,j,ipoint)
int2_grad1_u2b_ao(i,j,ipoint,1) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_rsdft_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_rsdft_gauss_Du(i,j,ipoint) int2_grad1_u2b_ao(i,j,ipoint,1) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
int2_grad1_u2b_ao(i,j,ipoint,2) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_rsdft_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_rsdft_gauss_Du(i,j,ipoint) int2_grad1_u2b_ao(i,j,ipoint,2) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
int2_grad1_u2b_ao(i,j,ipoint,3) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_rsdft_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_rsdft_gauss_Du(i,j,ipoint) int2_grad1_u2b_ao(i,j,ipoint,3) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
enddo enddo
enddo enddo
enddo enddo

8
plugins/local/non_h_ints_mu/jast_deriv.irp.f
View File

@ -30,8 +30,8 @@
grad1_u12_num = 0.d0 grad1_u12_num = 0.d0
grad1_u12_squared_num = 0.d0 grad1_u12_squared_num = 0.d0
if( ((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) .or. & if( ((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) .or. &
(j2e_type .eq. "rs-dft-murho") ) then (j2e_type .eq. "Mur") ) then
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
@ -67,7 +67,7 @@
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
elseif((j2e_type .eq. "rs-dft") .and. (env_type .ne. "none")) then elseif((j2e_type .eq. "Mu") .and. (env_type .ne. "None")) then
PROVIDE final_grid_points PROVIDE final_grid_points
@ -110,7 +110,7 @@
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
elseif(j2e_type .eq. "champ") then elseif(j2e_type .eq. "Qmckl") then
double precision :: f double precision :: f
f = 1.d0 / dble(elec_num - 1) f = 1.d0 / dble(elec_num - 1)

30
plugins/local/non_h_ints_mu/jast_deriv_utils.irp.f
View File

@ -9,7 +9,7 @@ double precision function j12_mu(r1, r2)
double precision, intent(in) :: r1(3), r2(3) double precision, intent(in) :: r1(3), r2(3)
double precision :: mu_tmp, r12 double precision :: mu_tmp, r12
if(j2e_type .eq. "rs-dft") then if(j2e_type .eq. "Mu") then
r12 = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) & r12 = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) &
+ (r1(2) - r2(2)) * (r1(2) - r2(2)) & + (r1(2) - r2(2)) * (r1(2) - r2(2)) &
@ -57,7 +57,7 @@ subroutine grad1_j12_mu(r1, r2, grad)
grad = 0.d0 grad = 0.d0
if(j2e_type .eq. "rs-dft") then if(j2e_type .eq. "Mu") then
dx = r1(1) - r2(1) dx = r1(1) - r2(1)
dy = r1(2) - r2(2) dy = r1(2) - r2(2)
@ -72,7 +72,7 @@ subroutine grad1_j12_mu(r1, r2, grad)
grad(2) = tmp * dy grad(2) = tmp * dy
grad(3) = tmp * dz grad(3) = tmp * dz
elseif(j2e_type .eq. "rs-dft-murho") then elseif(j2e_type .eq. "Mur") then
dx = r1(1) - r2(1) dx = r1(1) - r2(1)
dy = r1(2) - r2(2) dy = r1(2) - r2(2)
@ -113,7 +113,7 @@ double precision function env_nucl(r)
integer :: i integer :: i
double precision :: a, d, e, x, y, z double precision :: a, d, e, x, y, z
if(env_type .eq. "sum-slat") then if(env_type .eq. "Sum_Slat") then
env_nucl = 1.d0 env_nucl = 1.d0
do i = 1, nucl_num do i = 1, nucl_num
@ -124,7 +124,7 @@ double precision function env_nucl(r)
env_nucl = env_nucl - env_coef(i) * dexp(-a*dsqrt(d)) env_nucl = env_nucl - env_coef(i) * dexp(-a*dsqrt(d))
enddo enddo
elseif(env_type .eq. "prod-gauss") then elseif(env_type .eq. "Prod_Gauss") then
env_nucl = 1.d0 env_nucl = 1.d0
do i = 1, nucl_num do i = 1, nucl_num
@ -136,7 +136,7 @@ double precision function env_nucl(r)
env_nucl = env_nucl * e env_nucl = env_nucl * e
enddo enddo
elseif(env_type .eq. "sum-gauss") then elseif(env_type .eq. "Sum_Gauss") then
env_nucl = 1.d0 env_nucl = 1.d0
do i = 1, nucl_num do i = 1, nucl_num
@ -147,7 +147,7 @@ double precision function env_nucl(r)
env_nucl = env_nucl - env_coef(i) * dexp(-a*d) env_nucl = env_nucl - env_coef(i) * dexp(-a*d)
enddo enddo
elseif(env_type .eq. "sum-quartic") then elseif(env_type .eq. "Sum_Quartic") then
env_nucl = 1.d0 env_nucl = 1.d0
do i = 1, nucl_num do i = 1, nucl_num
@ -178,7 +178,7 @@ double precision function env_nucl_square(r)
integer :: i integer :: i
double precision :: a, d, e, x, y, z double precision :: a, d, e, x, y, z
if(env_type .eq. "sum-slat") then if(env_type .eq. "Sum_Slat") then
env_nucl_square = 1.d0 env_nucl_square = 1.d0
do i = 1, nucl_num do i = 1, nucl_num
@ -190,7 +190,7 @@ double precision function env_nucl_square(r)
enddo enddo
env_nucl_square = env_nucl_square * env_nucl_square env_nucl_square = env_nucl_square * env_nucl_square
elseif(env_type .eq. "prod-gauss") then elseif(env_type .eq. "Prod_Gauss") then
env_nucl_square = 1.d0 env_nucl_square = 1.d0
do i = 1, nucl_num do i = 1, nucl_num
@ -203,7 +203,7 @@ double precision function env_nucl_square(r)
enddo enddo
env_nucl_square = env_nucl_square * env_nucl_square env_nucl_square = env_nucl_square * env_nucl_square
elseif(env_type .eq. "sum-gauss") then elseif(env_type .eq. "Sum_Gauss") then
env_nucl_square = 1.d0 env_nucl_square = 1.d0
do i = 1, nucl_num do i = 1, nucl_num
@ -215,7 +215,7 @@ double precision function env_nucl_square(r)
enddo enddo
env_nucl_square = env_nucl_square * env_nucl_square env_nucl_square = env_nucl_square * env_nucl_square
elseif(env_type .eq. "sum-quartic") then elseif(env_type .eq. "Sum_Quartic") then
env_nucl_square = 1.d0 env_nucl_square = 1.d0
do i = 1, nucl_num do i = 1, nucl_num
@ -251,7 +251,7 @@ subroutine grad1_env_nucl(r, grad)
double precision :: fact_x, fact_y, fact_z double precision :: fact_x, fact_y, fact_z
double precision :: ax_der, ay_der, az_der, a_expo double precision :: ax_der, ay_der, az_der, a_expo
if(env_type .eq. "sum-slat") then if(env_type .eq. "Sum_Slat") then
fact_x = 0.d0 fact_x = 0.d0
fact_y = 0.d0 fact_y = 0.d0
@ -273,7 +273,7 @@ subroutine grad1_env_nucl(r, grad)
grad(2) = fact_y grad(2) = fact_y
grad(3) = fact_z grad(3) = fact_z
elseif(env_type .eq. "prod-gauss") then elseif(env_type .eq. "Prod_Gauss") then
x = r(1) x = r(1)
y = r(2) y = r(2)
@ -312,7 +312,7 @@ subroutine grad1_env_nucl(r, grad)
grad(2) = fact_y grad(2) = fact_y
grad(3) = fact_z grad(3) = fact_z
elseif(env_type .eq. "sum-gauss") then elseif(env_type .eq. "Sum_Gauss") then
fact_x = 0.d0 fact_x = 0.d0
fact_y = 0.d0 fact_y = 0.d0
@ -334,7 +334,7 @@ subroutine grad1_env_nucl(r, grad)
grad(2) = 2.d0 * fact_y grad(2) = 2.d0 * fact_y
grad(3) = 2.d0 * fact_z grad(3) = 2.d0 * fact_z
elseif(env_type .eq. "sum-quartic") then elseif(env_type .eq. "Sum_Quartic") then
fact_x = 0.d0 fact_x = 0.d0
fact_y = 0.d0 fact_y = 0.d0

18
plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f
View File

@ -27,15 +27,15 @@ subroutine get_grad1_u12_withsq_r1_seq(r1, n_grid2, resx, resy, resz, res)
PROVIDE j1e_type j2e_type env_type PROVIDE j1e_type j2e_type env_type
PROVIDE final_grid_points_extra PROVIDE final_grid_points_extra
if( ((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) .or. & if( ((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) .or. &
(j2e_type .eq. "rs-dft-murho") ) then (j2e_type .eq. "Mur") ) then
call grad1_j12_mu_r1_seq(r1, n_grid2, resx, resy, resz) call grad1_j12_mu_r1_seq(r1, n_grid2, resx, resy, resz)
do jpoint = 1, n_points_extra_final_grid do jpoint = 1, n_points_extra_final_grid
res(jpoint) = resx(jpoint) * resx(jpoint) + resy(jpoint) * resy(jpoint) + resz(jpoint) * resz(jpoint) res(jpoint) = resx(jpoint) * resx(jpoint) + resy(jpoint) * resy(jpoint) + resz(jpoint) * resz(jpoint)
enddo enddo
elseif((j2e_type .eq. "rs-dft") .and. (env_type .ne. "none")) then elseif((j2e_type .eq. "Mu") .and. (env_type .ne. "None")) then
! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2) ! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2)
! grad1 u(r1, r2) = [(grad1 j12_mu) v(r1) + j12_mu grad1 v(r1)] v(r2) ! grad1 u(r1, r2) = [(grad1 j12_mu) v(r1) + j12_mu grad1 v(r1)] v(r2)
@ -105,7 +105,7 @@ subroutine grad1_j12_mu_r1_seq(r1, n_grid2, gradx, grady, gradz)
double precision :: dx, dy, dz, r12, tmp double precision :: dx, dy, dz, r12, tmp
double precision :: mu_val, mu_tmp, mu_der(3) double precision :: mu_val, mu_tmp, mu_der(3)
if(j2e_type .eq. "rs-dft") then if(j2e_type .eq. "Mu") then
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
@ -132,7 +132,7 @@ subroutine grad1_j12_mu_r1_seq(r1, n_grid2, gradx, grady, gradz)
gradz(jpoint) = tmp * dz gradz(jpoint) = tmp * dz
enddo enddo
elseif(j2e_type .eq. "rs-dft-murho") then elseif(j2e_type .eq. "Mur") then
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
@ -225,7 +225,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
integer :: i, jpoint integer :: i, jpoint
double precision :: a, d, e, x, y, z double precision :: a, d, e, x, y, z
if(env_type .eq. "sum-slat") then if(env_type .eq. "Sum_Slat") then
res = 1.d0 res = 1.d0
@ -244,7 +244,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
enddo enddo
enddo enddo
elseif(env_type .eq. "prod-gauss") then elseif(env_type .eq. "Prod_Gauss") then
res = 1.d0 res = 1.d0
@ -264,7 +264,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
enddo enddo
enddo enddo
elseif(env_type .eq. "sum-gauss") then elseif(env_type .eq. "Sum_Gauss") then
res = 1.d0 res = 1.d0
@ -282,7 +282,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
enddo enddo
enddo enddo
elseif(env_type .eq. "sum-quartic") then elseif(env_type .eq. "Sum_Quartic") then
res = 1.d0 res = 1.d0

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

@ -48,7 +48,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po
else else
if((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then if((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint) x = final_grid_points(1,ipoint)

101
plugins/local/non_h_ints_mu/tc_integ.irp.f
View File

@ -59,11 +59,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
! --- ! ---
if(j2e_type .eq. "none") then if(j2e_type .eq. "None") then
int2_grad1_u12_ao = 0.d0 int2_grad1_u12_ao = 0.d0
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) then elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
@ -90,7 +90,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
PROVIDE env_type env_val env_grad PROVIDE env_type env_val env_grad
PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
@ -123,12 +123,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
PROVIDE mu_erf PROVIDE mu_erf
PROVIDE env_type env_val env_grad PROVIDE env_type env_val env_grad
PROVIDE Ir2_rsdft_long_Du_0 Ir2_rsdft_long_Du_x Ir2_rsdft_long_Du_y Ir2_rsdft_long_Du_z Ir2_rsdft_long_Du_2 PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
PROVIDE Ir2_rsdft_gauss_Du PROVIDE Ir2_Mu_gauss_Du
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf) tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
@ -139,10 +139,10 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, & !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
!$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) & !$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 SHARED (ao_num, n_points_final_grid, final_grid_points, &
!$OMP tmp_ct, env_val, env_grad, Ir2_rsdft_long_Du_0, & !$OMP tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0, &
!$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, & !$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
!$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, & !$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
!$OMP Ir2_rsdft_long_Du_2, int2_grad1_u12_ao) !$OMP Ir2_Mu_long_Du_2, int2_grad1_u12_ao)
!$OMP DO SCHEDULE (static) !$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -168,11 +168,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
do j = 1, ao_num do j = 1, ao_num
do i = 1, ao_num do i = 1, ao_num
tmp2 = 0.5d0 * Ir2_rsdft_long_Du_2(i,j,ipoint) - x * Ir2_rsdft_long_Du_x(i,j,ipoint) - y * Ir2_rsdft_long_Du_y(i,j,ipoint) - z * Ir2_rsdft_long_Du_z(i,j,ipoint) tmp2 = 0.5d0 * Ir2_Mu_long_Du_2(i,j,ipoint) - x * Ir2_Mu_long_Du_x(i,j,ipoint) - y * Ir2_Mu_long_Du_y(i,j,ipoint) - z * Ir2_Mu_long_Du_z(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,1) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_rsdft_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_rsdft_gauss_Du(i,j,ipoint) int2_grad1_u12_ao(i,j,ipoint,1) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,2) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_rsdft_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_rsdft_gauss_Du(i,j,ipoint) int2_grad1_u12_ao(i,j,ipoint,2) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,3) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_rsdft_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_rsdft_gauss_Du(i,j,ipoint) int2_grad1_u12_ao(i,j,ipoint,3) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
enddo enddo
enddo enddo
enddo enddo
@ -188,13 +188,14 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
! --- ! ---
if(j1e_type .ne. "none") then if(j1e_type .ne. "None") then
PROVIDE elec_num PROVIDE elec_num
PROVIDE ao_overlap PROVIDE ao_overlap
PROVIDE j1e_gradx j1e_grady j1e_gradz PROVIDE j1e_gradx j1e_grady j1e_gradz
tmp_ct = 1.d0 / (dble(elec_num) - 1.d0) ! minus because we calculate \int [-\grad_1 u(1,2)]
tmp_ct = -1.d0 / (dble(elec_num) - 1.d0)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
@ -219,12 +220,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
else else
if((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) then if((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
FREE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu FREE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
FREE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env FREE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
FREE Ir2_rsdft_long_Du_0 Ir2_rsdft_long_Du_x Ir2_rsdft_long_Du_y Ir2_rsdft_long_Du_z Ir2_rsdft_gauss_Du Ir2_rsdft_long_Du_2 FREE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_gauss_Du Ir2_Mu_long_Du_2
endif endif
endif ! j1e_type endif ! j1e_type
@ -311,11 +312,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
! --- ! ---
if(j2e_type .eq. "none") then if(j2e_type .eq. "None") then
int2_grad1_u12_square_ao = 0.d0 int2_grad1_u12_square_ao = 0.d0
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) then elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
PROVIDE int2_grad1u2_grad2u2 PROVIDE int2_grad1u2_grad2u2
@ -337,7 +338,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
FREE int2_grad1u2_grad2u2 FREE int2_grad1u2_grad2u2
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
PROVIDE mu_erf PROVIDE mu_erf
PROVIDE env_val env_grad PROVIDE env_val env_grad
@ -389,7 +390,7 @@ 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. "rs-dft") .and. (env_type .eq. "sum-gauss")) then elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
PROVIDE mu_erf PROVIDE mu_erf
PROVIDE env_type env_val env_grad PROVIDE env_type env_val env_grad
@ -448,13 +449,13 @@ 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. "rs-dft") .and. (env_type .eq. "sum-gauss")) then ! elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
! !
! PROVIDE mu_erf ! PROVIDE mu_erf
! PROVIDE env_val env_grad ! PROVIDE env_val env_grad
! PROVIDE Ir2_rsdft_short_Du2_0 Ir2_rsdft_short_Du2_x Ir2_rsdft_short_Du2_y Ir2_rsdft_short_Du2_z Ir2_rsdft_short_Du2_2 ! 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_rsdft_long_Du2_0 Ir2_rsdft_long_Du2_x Ir2_rsdft_long_Du2_y Ir2_rsdft_long_Du2_z Ir2_rsdft_long_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_rsdft_gauss_Du2 ! PROVIDE Ir2_Mu_gauss_Du2
! !
! tmp_ct = 1.d0 / (dsqrt(dacos(-1.d0)) * mu_erf) ! tmp_ct = 1.d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
! tmp_ct2 = tmp_ct * tmp_ct ! tmp_ct2 = tmp_ct * tmp_ct
@ -468,12 +469,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
! !$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) & ! !$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 SHARED (ao_num, n_points_final_grid, final_grid_points, &
! !$OMP tmp_ct, tmp_ct2, env_val, env_grad, & ! !$OMP tmp_ct, tmp_ct2, env_val, env_grad, &
! !$OMP Ir2_rsdft_long_Du2_0, Ir2_rsdft_long_Du2_x, & ! !$OMP Ir2_Mu_long_Du2_0, Ir2_Mu_long_Du2_x, &
! !$OMP Ir2_rsdft_long_Du2_y, Ir2_rsdft_long_Du2_z, & ! !$OMP Ir2_Mu_long_Du2_y, Ir2_Mu_long_Du2_z, &
! !$OMP Ir2_rsdft_gauss_Du2, Ir2_rsdft_long_Du2_2, & ! !$OMP Ir2_Mu_gauss_Du2, Ir2_Mu_long_Du2_2, &
! !$OMP Ir2_rsdft_short_Du2_0, Ir2_rsdft_short_Du2_x, & ! !$OMP Ir2_Mu_short_Du2_0, Ir2_Mu_short_Du2_x, &
! !$OMP Ir2_rsdft_short_Du2_y, Ir2_rsdft_short_Du2_z, & ! !$OMP Ir2_Mu_short_Du2_y, Ir2_Mu_short_Du2_z, &
! !$OMP Ir2_rsdft_short_Du2_2, int2_grad1_u12_square_ao) ! !$OMP Ir2_Mu_short_Du2_2, int2_grad1_u12_square_ao)
! !$OMP DO SCHEDULE (static) ! !$OMP DO SCHEDULE (static)
! do ipoint = 1, n_points_final_grid ! do ipoint = 1, n_points_final_grid
! !
@ -504,12 +505,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
! do j = 1, ao_num ! do j = 1, ao_num
! do i = 1, ao_num ! do i = 1, ao_num
! !
! tmp2 = tmp1_x * Ir2_rsdft_long_Du2_x (i,j,ipoint) + tmp1_y * Ir2_rsdft_long_Du2_y (i,j,ipoint) + tmp1_z * Ir2_rsdft_long_Du2_z (i,j,ipoint) & ! 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_rsdft_short_Du2_x(i,j,ipoint) - tmp0_y * Ir2_rsdft_short_Du2_y(i,j,ipoint) - tmp0_z * Ir2_rsdft_short_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_rsdft_short_Du2_0(i,j,ipoint) + tmp2 + tmp3 * Ir2_rsdft_short_Du2_2(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_rsdft_gauss_Du2(i,j,ipoint) - tmp5 * Ir2_rsdft_long_Du2_0(i,j,ipoint) & ! + tmp4 * Ir2_Mu_gauss_Du2(i,j,ipoint) - tmp5 * Ir2_Mu_long_Du2_0(i,j,ipoint) &
! - tmp6 * Ir2_rsdft_long_Du2_2(i,j,ipoint) ! - tmp6 * Ir2_Mu_long_Du2_2(i,j,ipoint)
! enddo ! enddo
! enddo ! enddo
! enddo ! enddo
@ -527,14 +528,14 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
! --- ! ---
if(j1e_type .ne. "none") then if(j1e_type .ne. "None") then
PROVIDE elec_num PROVIDE elec_num
PROVIDE ao_overlap PROVIDE ao_overlap
PROVIDE j1e_gradx j1e_grady j1e_gradz PROVIDE j1e_gradx j1e_grady j1e_gradz
tmp_ct1 = 1.0d0 / (dsqrt(dacos(-1.d0)) * mu_erf) tmp_ct1 = 1.d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
tmp_ct2 = 1.0d0 / (dble(elec_num) - 1.d0) tmp_ct2 = 1.d0 / (dble(elec_num) - 1.d0)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
@ -544,9 +545,9 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, & !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
!$OMP tmp_ct1, tmp_ct2, env_val, env_grad, & !$OMP tmp_ct1, tmp_ct2, env_val, env_grad, &
!$OMP j1e_gradx, j1e_grady, j1e_gradz, & !$OMP j1e_gradx, j1e_grady, j1e_gradz, &
!$OMP Ir2_rsdft_long_Du_0, Ir2_rsdft_long_Du_2, & !$OMP Ir2_Mu_long_Du_0, Ir2_Mu_long_Du_2, &
!$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, & !$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
!$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, & !$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
!$OMP ao_overlap, int2_grad1_u12_square_ao) !$OMP ao_overlap, int2_grad1_u12_square_ao)
!$OMP DO SCHEDULE (static) !$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -578,11 +579,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
do j = 1, ao_num do j = 1, ao_num
do i = 1, ao_num do i = 1, ao_num
tmp4 = tmp0_x * Ir2_rsdft_long_Du_x(i,j,ipoint) + tmp0_y * Ir2_rsdft_long_Du_y(i,j,ipoint) + tmp0_z * Ir2_rsdft_long_Du_z(i,j,ipoint) tmp4 = tmp0_x * Ir2_Mu_long_Du_x(i,j,ipoint) + tmp0_y * Ir2_Mu_long_Du_y(i,j,ipoint) + tmp0_z * Ir2_Mu_long_Du_z(i,j,ipoint)
int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1_u12_square_ao(i,j,ipoint) & int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1_u12_square_ao(i,j,ipoint) &
+ tmp0 * Ir2_rsdft_long_Du_0(i,j,ipoint) - tmp4 + tmp1 * Ir2_rsdft_long_Du_2(i,j,ipoint) & + tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) - tmp4 + tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) &
- tmp2 * Ir2_rsdft_gauss_Du(i,j,ipoint) & - tmp2 * Ir2_Mu_gauss_Du(i,j,ipoint) &
+ tmp3 * ao_overlap(i,j) + tmp3 * ao_overlap(i,j)
enddo enddo
enddo enddo
@ -590,7 +591,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
FREE Ir2_rsdft_long_Du_0 Ir2_rsdft_long_Du_x Ir2_rsdft_long_Du_y Ir2_rsdft_long_Du_z Ir2_rsdft_gauss_Du Ir2_rsdft_long_Du_2 FREE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_gauss_Du Ir2_Mu_long_Du_2
endif ! j1e_type endif ! j1e_type

4
plugins/local/non_h_ints_mu/total_tc_int.irp.f
View File

@ -90,8 +90,8 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
FREE int2_grad1_u12_square_ao FREE int2_grad1_u12_square_ao
if( (tc_integ_type .eq. "semi-analytic") .and. & if( (tc_integ_type .eq. "semi-analytic") .and. &
(j2e_type .eq. "rs-dft") .and. & (j2e_type .eq. "Mu") .and. &
((env_type .eq. "prod_gauss") .or. (env_type .eq. "sum-gauss")) .and. & ((env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss")) .and. &
use_ipp ) then use_ipp ) then
! an additional term is added here directly instead of ! an additional term is added here directly instead of