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jast 4 added

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This commit is contained in:
Abdallah Ammar 2023-05-07 15:07:51 +02:00
parent 402a6e8988
commit f985af0395
7 changed files with 404 additions and 196 deletions
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1
src/ao_many_one_e_ints/NEED
View File

@ -3,3 +3,4 @@ ao_two_e_ints
becke_numerical_grid
mo_one_e_ints
dft_utils_in_r
tc_keywords

132
src/ao_many_one_e_ints/listj1b.irp.f
View File

@ -1,17 +1,34 @@
! ---
BEGIN_PROVIDER [ integer, List_all_comb_b2_size]
BEGIN_PROVIDER [integer, List_all_comb_b2_size]
implicit none
PROVIDE j1b_type
if(j1b_type .eq. 3) then
List_all_comb_b2_size = 2**nucl_num
elseif(j1b_type .eq. 4) then
List_all_comb_b2_size = nucl_num + 1
else
print *, 'j1b_type = ', j1b_pen, 'is not implemented'
stop
endif
print *, ' nb of linear terms in the envelope is ', List_all_comb_b2_size
END_PROVIDER
! ---
BEGIN_PROVIDER [ integer, List_all_comb_b2, (nucl_num, List_all_comb_b2_size)]
BEGIN_PROVIDER [integer, List_all_comb_b2, (nucl_num, List_all_comb_b2_size)]
implicit none
integer :: i, j
@ -50,6 +67,8 @@ END_PROVIDER
List_all_comb_b2_expo = 0.d0
List_all_comb_b2_cent = 0.d0
if(j1b_type .eq. 3) then
do i = 1, List_all_comb_b2_size
tmp_cent_x = 0.d0
@ -102,6 +121,26 @@ END_PROVIDER
List_all_comb_b2_coef(i) = (-1.d0)**dble(phase) * dexp(-List_all_comb_b2_coef(i))
enddo
elseif(j1b_type .eq. 4) then
List_all_comb_b2_coef( 1) = 1.d0
List_all_comb_b2_expo( 1) = 0.d0
List_all_comb_b2_cent(1:3,1) = 0.d0
do i = 1, nucl_num
List_all_comb_b2_coef( i+1) = -1.d0
List_all_comb_b2_expo( i+1) = j1b_pen( i)
List_all_comb_b2_cent(1,i+1) = nucl_coord(i,1)
List_all_comb_b2_cent(2,i+1) = nucl_coord(i,2)
List_all_comb_b2_cent(3,i+1) = nucl_coord(i,3)
enddo
else
print *, 'j1b_type = ', j1b_pen, 'is not implemented'
stop
endif
!print *, ' coeff, expo & cent of list b2'
!do i = 1, List_all_comb_b2_size
! print*, i, List_all_comb_b2_coef(i), List_all_comb_b2_expo(i)
@ -115,14 +154,31 @@ END_PROVIDER
BEGIN_PROVIDER [ integer, List_all_comb_b3_size]
implicit none
double precision :: tmp
if(j1b_type .eq. 3) then
List_all_comb_b3_size = 3**nucl_num
elseif(j1b_type .eq. 4) then
tmp = 0.5d0 * dble(nucl_num) * (dble(nucl_num) + 3.d0)
List_all_comb_b3_size = int(tmp) + 1
else
print *, 'j1b_type = ', j1b_pen, 'is not implemented'
stop
endif
print *, ' nb of linear terms in the square of the envelope is ', List_all_comb_b3_size
END_PROVIDER
! ---
BEGIN_PROVIDER [ integer, List_all_comb_b3, (nucl_num, List_all_comb_b3_size)]
BEGIN_PROVIDER [integer, List_all_comb_b3, (nucl_num, List_all_comb_b3_size)]
implicit none
integer :: i, j, ii, jj
@ -162,7 +218,11 @@ END_PROVIDER
implicit none
integer :: i, j, k, phase
integer :: ii
double precision :: tmp_alphaj, tmp_alphak, facto
double precision :: tmp1, tmp2, tmp3, tmp4
double precision :: xi, yi, zi, xj, yj, zj
double precision :: dx, dy, dz, r2
provide j1b_pen
@ -170,6 +230,8 @@ END_PROVIDER
List_all_comb_b3_expo = 0.d0
List_all_comb_b3_cent = 0.d0
if(j1b_type .eq. 3) then
do i = 1, List_all_comb_b3_size
do j = 1, nucl_num
@ -225,6 +287,70 @@ END_PROVIDER
List_all_comb_b3_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_all_comb_b3_coef(i))
enddo
elseif(j1b_type .eq. 4) then
ii = 1
List_all_comb_b3_coef( ii) = 1.d0
List_all_comb_b3_expo( ii) = 0.d0
List_all_comb_b3_cent(1:3,ii) = 0.d0
do i = 1, nucl_num
ii = ii + 1
List_all_comb_b3_coef( ii) = -2.d0
List_all_comb_b3_expo( ii) = j1b_pen( i)
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
enddo
do i = 1, nucl_num
ii = ii + 1
List_all_comb_b3_coef( ii) = 1.d0
List_all_comb_b3_expo( ii) = 2.d0 * j1b_pen(i)
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
enddo
do i = 1, nucl_num-1
tmp1 = j1b_pen(i)
xi = nucl_coord(i,1)
yi = nucl_coord(i,2)
zi = nucl_coord(i,3)
do j = i+1, nucl_num
tmp2 = j1b_pen(j)
tmp3 = tmp1 + tmp2
tmp4 = 1.d0 / tmp3
xj = nucl_coord(j,1)
yj = nucl_coord(j,2)
zj = nucl_coord(j,3)
dx = xi - xj
dy = yi - yj
dz = zi - zj
r2 = dx*dx + dy*dy + dz*dz
ii = ii + 1
List_all_comb_b3_coef( ii) = dexp(-tmp1*tmp2*tmp4*r2)
List_all_comb_b3_expo( ii) = tmp3
List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)
List_all_comb_b3_cent(3,ii) = tmp4 * (tmp1 * zi + tmp2 * zj)
enddo
enddo
else
print *, 'j1b_type = ', j1b_pen, 'is not implemented'
stop
endif
!print *, ' coeff, expo & cent of list b3'
!do i = 1, List_all_comb_b3_size
! print*, i, List_all_comb_b3_coef(i), List_all_comb_b3_expo(i)

2
src/non_h_ints_mu/grad_squared.irp.f
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@ -267,7 +267,7 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_grid) ]
BEGIN_PROVIDER [double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_grid)]
implicit none
integer :: ipoint, i, j

85
src/non_h_ints_mu/j12_nucl_utils.irp.f
View File

@ -8,6 +8,10 @@ BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)]
double precision :: x, y, z, dx, dy, dz
double precision :: a, d, e, fact_r
if(j1b_type .eq. 3) then
! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
@ -29,19 +33,56 @@ BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)]
v_1b(ipoint) = fact_r
enddo
elseif(j1b_type .eq. 4) then
! v(r) = 1 - \sum_{a} \exp(-\alpha_a (r - r_a)^2)
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)
fact_r = 1.d0
do j = 1, nucl_num
a = j1b_pen(j)
dx = x - nucl_coord(j,1)
dy = y - nucl_coord(j,2)
dz = z - nucl_coord(j,3)
d = dx*dx + dy*dy + dz*dz
fact_r = fact_r - dexp(-a*d)
enddo
v_1b(ipoint) = fact_r
enddo
else
print*, 'j1b_type = ', j1b_pen, 'is not implemented'
stop
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, v_1b_grad, (3, n_points_final_grid)]
BEGIN_PROVIDER [double precision, v_1b_grad, (3, n_points_final_grid)]
implicit none
integer :: ipoint, i, j, phase
double precision :: x, y, z, dx, dy, dz
double precision :: x, y, z, dx, dy, dz, r2
double precision :: a, d, e
double precision :: fact_x, fact_y, fact_z
double precision :: ax_der, ay_der, az_der, a_expo
PROVIDE j1b_type
if(j1b_type .eq. 3) then
! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
@ -82,6 +123,46 @@ BEGIN_PROVIDER [ double precision, v_1b_grad, (3, n_points_final_grid)]
v_1b_grad(3,ipoint) = fact_z
enddo
elseif(j1b_type .eq. 4) then
! v(r) = 1 - \sum_{a} \exp(-\alpha_a (r - r_a)^2)
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)
ax_der = 0.d0
ay_der = 0.d0
az_der = 0.d0
do j = 1, nucl_num
dx = x - nucl_coord(j,1)
dy = y - nucl_coord(j,2)
dz = z - nucl_coord(j,3)
r2 = dx*dx + dy*dy + dz*dz
a = j1b_pen(j)
e = a * dexp(-a * r2)
ax_der += e * dx
ay_der += e * dy
az_der += e * dz
enddo
v_1b_grad(1,ipoint) = 2.d0 * ax_der
v_1b_grad(2,ipoint) = 2.d0 * ay_der
v_1b_grad(3,ipoint) = 2.d0 * az_der
enddo
else
print*, 'j1b_type = ', j1b_pen, 'is not implemented'
stop
endif
END_PROVIDER
! ---

4
src/non_h_ints_mu/tc_integ.irp.f
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@ -68,7 +68,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
!$OMP END DO
!$OMP END PARALLEL
elseif(j1b_type .eq. 3) then
elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then
PROVIDE v_1b_grad v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b x_v_ij_erf_rk_cst_mu_j1b
@ -219,7 +219,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
!$OMP END DO
!$OMP END PARALLEL
elseif(j1b_type .eq. 3) then
elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then
PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12