mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
299 lines
8.4 KiB
Fortran
299 lines
8.4 KiB
Fortran
|
double precision function ao_value(i,r)
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! return the value of the ith ao at point r
|
||
|
|
END_DOC
|
||
|
|
double precision, intent(in) :: r(3)
|
||
|
|
integer, intent(in) :: i
|
||
|
|
|
||
|
|
integer :: m,num_ao
|
||
|
|
double precision :: center_ao(3)
|
||
|
|
double precision :: beta
|
||
|
|
integer :: power_ao(3)
|
||
|
|
double precision :: accu,dx,dy,dz,r2
|
||
|
|
num_ao = ao_nucl(i)
|
||
|
|
power_ao(1:3)= ao_power(i,1:3)
|
||
|
|
center_ao(1:3) = nucl_coord(num_ao,1:3)
|
||
|
|
dx = (r(1) - center_ao(1))
|
||
|
|
dy = (r(2) - center_ao(2))
|
||
|
|
dz = (r(3) - center_ao(3))
|
||
|
|
r2 = dx*dx + dy*dy + dz*dz
|
||
|
|
dx = dx**power_ao(1)
|
||
|
|
dy = dy**power_ao(2)
|
||
|
|
dz = dz**power_ao(3)
|
||
|
|
|
||
|
|
accu = 0.d0
|
||
|
|
do m=1,ao_prim_num(i)
|
||
|
|
beta = ao_expo_ordered_transp(m,i)
|
||
|
|
accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
|
||
|
|
enddo
|
||
|
|
ao_value = accu * dx * dy * dz
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
double precision function primitive_value(i,j,r)
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! return the value of the jth primitive of ith ao at point r WITHOUT THE COEF
|
||
|
|
END_DOC
|
||
|
|
double precision, intent(in) :: r(3)
|
||
|
|
integer, intent(in) :: i,j
|
||
|
|
|
||
|
|
integer :: m,num_ao
|
||
|
|
double precision :: center_ao(3)
|
||
|
|
double precision :: beta
|
||
|
|
integer :: power_ao(3)
|
||
|
|
double precision :: accu,dx,dy,dz,r2
|
||
|
|
num_ao = ao_nucl(i)
|
||
|
|
power_ao(1:3)= ao_power(i,1:3)
|
||
|
|
center_ao(1:3) = nucl_coord(num_ao,1:3)
|
||
|
|
dx = (r(1) - center_ao(1))
|
||
|
|
dy = (r(2) - center_ao(2))
|
||
|
|
dz = (r(3) - center_ao(3))
|
||
|
|
r2 = dx*dx + dy*dy + dz*dz
|
||
|
|
dx = dx**power_ao(1)
|
||
|
|
dy = dy**power_ao(2)
|
||
|
|
dz = dz**power_ao(3)
|
||
|
|
|
||
|
|
accu = 0.d0
|
||
|
|
m=j
|
||
|
|
beta = ao_expo_ordered_transp(m,i)
|
||
|
|
accu += dexp(-beta*r2)
|
||
|
|
primitive_value = accu * dx * dy * dz
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
subroutine give_all_aos_at_r_old(r,aos_array)
|
||
|
|
implicit none
|
||
|
|
BEGIN_dOC
|
||
|
|
! gives the values of aos at a given point r
|
||
|
|
END_DOC
|
||
|
|
double precision, intent(in) :: r(3)
|
||
|
|
double precision, intent(out) :: aos_array(ao_num)
|
||
|
|
integer :: i
|
||
|
|
double precision :: ao_value
|
||
|
|
do i = 1, ao_num
|
||
|
|
aos_array(i) = ao_value(i,r)
|
||
|
|
enddo
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
subroutine give_all_aos_at_r(r,aos_array)
|
||
|
|
implicit none
|
||
|
|
BEGIN_dOC
|
||
|
|
! input : r == r(1) = x and so on
|
||
|
|
! aos_array(i) = aos(i) evaluated in r
|
||
|
|
END_DOC
|
||
|
|
double precision, intent(in) :: r(3)
|
||
|
|
double precision, intent(out) :: aos_array(ao_num)
|
||
|
|
|
||
|
|
integer :: power_ao(3)
|
||
|
|
integer :: i,j,k,l,m
|
||
|
|
double precision :: dx,dy,dz,r2
|
||
|
|
double precision :: dx2,dy2,dz2
|
||
|
|
double precision :: center_ao(3)
|
||
|
|
double precision :: beta
|
||
|
|
do i = 1, nucl_num
|
||
|
|
center_ao(1:3) = nucl_coord(i,1:3)
|
||
|
|
dx = (r(1) - center_ao(1))
|
||
|
|
dy = (r(2) - center_ao(2))
|
||
|
|
dz = (r(3) - center_ao(3))
|
||
|
|
r2 = dx*dx + dy*dy + dz*dz
|
||
|
|
do j = 1,Nucl_N_Aos(i)
|
||
|
|
k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
|
||
|
|
aos_array(k) = 0.d0
|
||
|
|
power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i)
|
||
|
|
dx2 = dx**power_ao(1)
|
||
|
|
dy2 = dy**power_ao(2)
|
||
|
|
dz2 = dz**power_ao(3)
|
||
|
|
do l = 1,ao_prim_num(k)
|
||
|
|
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
|
||
|
|
aos_array(k)+= ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
|
||
|
|
enddo
|
||
|
|
aos_array(k) = aos_array(k) * dx2 * dy2 * dz2
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||
|
|
! output : aos_array(i) = ao(i) evaluated at r
|
||
|
|
! : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
|
||
|
|
END_DOC
|
||
|
|
double precision, intent(in) :: r(3)
|
||
|
|
double precision, intent(out) :: aos_array(ao_num)
|
||
|
|
double precision, intent(out) :: aos_grad_array(3,ao_num)
|
||
|
|
|
||
|
|
integer :: power_ao(3)
|
||
|
|
integer :: i,j,k,l,m
|
||
|
|
double precision :: dx,dy,dz,r2
|
||
|
|
double precision :: dx2,dy2,dz2
|
||
|
|
double precision :: dx1,dy1,dz1
|
||
|
|
double precision :: center_ao(3)
|
||
|
|
double precision :: beta,accu_1,accu_2,contrib
|
||
|
|
do i = 1, nucl_num
|
||
|
|
center_ao(1:3) = nucl_coord(i,1:3)
|
||
|
|
dx = (r(1) - center_ao(1))
|
||
|
|
dy = (r(2) - center_ao(2))
|
||
|
|
dz = (r(3) - center_ao(3))
|
||
|
|
r2 = dx*dx + dy*dy + dz*dz
|
||
|
|
do j = 1,Nucl_N_Aos(i)
|
||
|
|
k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
|
||
|
|
aos_array(k) = 0.d0
|
||
|
|
aos_grad_array(1,k) = 0.d0
|
||
|
|
aos_grad_array(2,k) = 0.d0
|
||
|
|
aos_grad_array(3,k) = 0.d0
|
||
|
|
power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i)
|
||
|
|
dx2 = dx**power_ao(1)
|
||
|
|
dy2 = dy**power_ao(2)
|
||
|
|
dz2 = dz**power_ao(3)
|
||
|
|
if(power_ao(1) .ne. 0)then
|
||
|
|
dx1 = dble(power_ao(1)) * dx**(power_ao(1)-1)
|
||
|
|
else
|
||
|
|
dx1 = 0.d0
|
||
|
|
endif
|
||
|
|
if(power_ao(2) .ne. 0)then
|
||
|
|
dy1 = dble(power_ao(2)) * dy**(power_ao(2)-1)
|
||
|
|
else
|
||
|
|
dy1 = 0.d0
|
||
|
|
endif
|
||
|
|
if(power_ao(3) .ne. 0)then
|
||
|
|
dz1 = dble(power_ao(3)) * dz**(power_ao(3)-1)
|
||
|
|
else
|
||
|
|
dz1 = 0.d0
|
||
|
|
endif
|
||
|
|
accu_1 = 0.d0
|
||
|
|
accu_2 = 0.d0
|
||
|
|
do l = 1,ao_prim_num(k)
|
||
|
|
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
|
||
|
|
contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
|
||
|
|
accu_1 += contrib
|
||
|
|
accu_2 += contrib * beta
|
||
|
|
enddo
|
||
|
|
aos_array(k) = accu_1 * dx2 * dy2 * dz2
|
||
|
|
aos_grad_array(1,k) = accu_1 * dx1 * dy2 * dz2- 2.d0 * dx2 * dx * dy2 * dz2 * accu_2
|
||
|
|
aos_grad_array(2,k) = accu_1 * dx2 * dy1 * dz2- 2.d0 * dx2 * dy2 * dy * dz2 * accu_2
|
||
|
|
aos_grad_array(3,k) = accu_1 * dx2 * dy2 * dz1- 2.d0 * dx2 * dy2 * dz2 * dz * accu_2
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||
|
|
! output : aos_array(i) = ao(i) evaluated at r
|
||
|
|
! : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
|
||
|
|
END_DOC
|
||
|
|
double precision, intent(in) :: r(3)
|
||
|
|
double precision, intent(out) :: aos_array(ao_num)
|
||
|
|
double precision, intent(out) :: aos_grad_array(ao_num,3)
|
||
|
|
double precision, intent(out) :: aos_lapl_array(ao_num,3)
|
||
|
|
|
||
|
|
integer :: power_ao(3)
|
||
|
|
integer :: i,j,k,l,m
|
||
|
|
double precision :: dx,dy,dz,r2
|
||
|
|
double precision :: dx2,dy2,dz2
|
||
|
|
double precision :: dx1,dy1,dz1
|
||
|
|
double precision :: dx3,dy3,dz3
|
||
|
|
double precision :: dx4,dy4,dz4
|
||
|
|
double precision :: dx5,dy5,dz5
|
||
|
|
double precision :: center_ao(3)
|
||
|
|
double precision :: beta,accu_1,accu_2,accu_3,contrib
|
||
|
|
do i = 1, nucl_num
|
||
|
|
center_ao(1:3) = nucl_coord(i,1:3)
|
||
|
|
dx = (r(1) - center_ao(1))
|
||
|
|
dy = (r(2) - center_ao(2))
|
||
|
|
dz = (r(3) - center_ao(3))
|
||
|
|
r2 = dx*dx + dy*dy + dz*dz
|
||
|
|
do j = 1,Nucl_N_Aos(i)
|
||
|
|
k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
|
||
|
|
aos_array(k) = 0.d0
|
||
|
|
aos_grad_array(k,1) = 0.d0
|
||
|
|
aos_grad_array(k,2) = 0.d0
|
||
|
|
aos_grad_array(k,3) = 0.d0
|
||
|
|
|
||
|
|
aos_lapl_array(k,1) = 0.d0
|
||
|
|
aos_lapl_array(k,2) = 0.d0
|
||
|
|
aos_lapl_array(k,3) = 0.d0
|
||
|
|
|
||
|
|
power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i)
|
||
|
|
dx2 = dx**power_ao(1)
|
||
|
|
dy2 = dy**power_ao(2)
|
||
|
|
dz2 = dz**power_ao(3)
|
||
|
|
if(power_ao(1) .ne. 0)then
|
||
|
|
dx1 = dble(power_ao(1)) * dx**(power_ao(1)-1)
|
||
|
|
else
|
||
|
|
dx1 = 0.d0
|
||
|
|
endif
|
||
|
|
! For the Laplacian
|
||
|
|
if(power_ao(1) .ge. 2)then
|
||
|
|
dx3 = dble(power_ao(1)) * dble((power_ao(1)-1)) * dx**(power_ao(1)-2)
|
||
|
|
else
|
||
|
|
dx3 = 0.d0
|
||
|
|
endif
|
||
|
|
dx4 = dble((2 * power_ao(1) + 1)) * dx**(power_ao(1))
|
||
|
|
dx5 = dx**(power_ao(1)+2)
|
||
|
|
|
||
|
|
if(power_ao(2) .ne. 0)then
|
||
|
|
dy1 = dble(power_ao(2)) * dy**(power_ao(2)-1)
|
||
|
|
else
|
||
|
|
dy1 = 0.d0
|
||
|
|
endif
|
||
|
|
! For the Laplacian
|
||
|
|
if(power_ao(2) .ge. 2)then
|
||
|
|
dy3 = dble(power_ao(2)) * dble((power_ao(2)-1)) * dy**(power_ao(2)-2)
|
||
|
|
else
|
||
|
|
dy3 = 0.d0
|
||
|
|
endif
|
||
|
|
dy4 = dble((2 * power_ao(2) + 1)) * dy**(power_ao(2))
|
||
|
|
dy5 = dy**(power_ao(2)+2)
|
||
|
|
|
||
|
|
|
||
|
|
if(power_ao(3) .ne. 0)then
|
||
|
|
dz1 = dble(power_ao(3)) * dz**(power_ao(3)-1)
|
||
|
|
else
|
||
|
|
dz1 = 0.d0
|
||
|
|
endif
|
||
|
|
! For the Laplacian
|
||
|
|
if(power_ao(3) .ge. 2)then
|
||
|
|
dz3 = dble(power_ao(3)) * dble((power_ao(3)-1)) * dz**(power_ao(3)-2)
|
||
|
|
else
|
||
|
|
dz3 = 0.d0
|
||
|
|
endif
|
||
|
|
dz4 = dble((2 * power_ao(3) + 1)) * dz**(power_ao(3))
|
||
|
|
dz5 = dz**(power_ao(3)+2)
|
||
|
|
|
||
|
|
|
||
|
|
accu_1 = 0.d0
|
||
|
|
accu_2 = 0.d0
|
||
|
|
accu_3 = 0.d0
|
||
|
|
do l = 1,ao_prim_num(k)
|
||
|
|
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
|
||
|
|
contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
|
||
|
|
accu_1 += contrib
|
||
|
|
accu_2 += contrib * beta
|
||
|
|
accu_3 += contrib * beta**2
|
||
|
|
enddo
|
||
|
|
aos_array(k) = accu_1 * dx2 * dy2 * dz2
|
||
|
|
|
||
|
|
aos_grad_array(k,1) = accu_1 * dx1 * dy2 * dz2- 2.d0 * dx2 * dx * dy2 * dz2 * accu_2
|
||
|
|
aos_grad_array(k,2) = accu_1 * dx2 * dy1 * dz2- 2.d0 * dx2 * dy2 * dy * dz2 * accu_2
|
||
|
|
aos_grad_array(k,3) = accu_1 * dx2 * dy2 * dz1- 2.d0 * dx2 * dy2 * dz2 * dz * accu_2
|
||
|
|
|
||
|
|
aos_lapl_array(k,1) = accu_1 * dx3 * dy2 * dz2- 2.d0 * dx4 * dy2 * dz2* accu_2 +4.d0 * dx5 *dy2 * dz2* accu_3
|
||
|
|
aos_lapl_array(k,2) = accu_1 * dx2 * dy3 * dz2- 2.d0 * dx2 * dy4 * dz2* accu_2 +4.d0 * dx2 *dy5 * dz2* accu_3
|
||
|
|
aos_lapl_array(k,3) = accu_1 * dx2 * dy2 * dz3- 2.d0 * dx2 * dy2 * dz4* accu_2 +4.d0 * dx2 *dy2 * dz5* accu_3
|
||
|
|
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
end
|
||
|
|
|
||
|
|
|