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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-23 02:57:24 +02:00
qp2/src/ao_one_e_ints/spread_dipole_ao.irp.f
2024-02-08 08:50:14 +01:00

377 lines
13 KiB
Fortran

BEGIN_PROVIDER [ double precision, ao_spread_x, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_spread_y, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_spread_z, (ao_num,ao_num)]
BEGIN_DOC
! * array of the integrals of AO_i * x^2 AO_j
!
! * array of the integrals of AO_i * y^2 AO_j
!
! * array of the integrals of AO_i * z^2 AO_j
END_DOC
implicit none
integer :: i,j,n,l
double precision :: f, tmp
integer :: dim1
double precision :: overlap, overlap_x, overlap_y, overlap_z
double precision :: alpha, beta
double precision :: A_center(3), B_center(3)
integer :: power_A(3), power_B(3)
double precision :: lower_exp_val, dx, c,accu_x,accu_y,accu_z
dim1=500
lower_exp_val = 40.d0
ao_spread_x= 0.d0
ao_spread_y= 0.d0
ao_spread_z= 0.d0
!$OMP PARALLEL DO SCHEDULE(GUIDED) &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(A_center,B_center,power_A,power_B,&
!$OMP overlap_x,overlap_y, overlap_z, overlap, &
!$OMP alpha, beta,i,j,dx,tmp,c,accu_x,accu_y,accu_z) &
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
!$OMP ao_spread_x,ao_spread_y,ao_spread_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_ordered_transp,dim1,lower_exp_val)
do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 )
A_center(3) = nucl_coord( ao_nucl(j), 3 )
power_A(1) = ao_power( j, 1 )
power_A(2) = ao_power( j, 2 )
power_A(3) = ao_power( j, 3 )
do i= 1,ao_num
B_center(1) = nucl_coord( ao_nucl(i), 1 )
B_center(2) = nucl_coord( ao_nucl(i), 2 )
B_center(3) = nucl_coord( ao_nucl(i), 3 )
power_B(1) = ao_power( i, 1 )
power_B(2) = ao_power( i, 2 )
power_B(3) = ao_power( i, 3 )
accu_x = 0.d0
accu_y = 0.d0
accu_z = 0.d0
do n = 1,ao_prim_num(j)
alpha = ao_expo_ordered_transp(n,j)
do l = 1, ao_prim_num(i)
c = ao_coef_normalized_ordered_transp(n,j)*ao_coef_normalized_ordered_transp(l,i)
beta = ao_expo_ordered_transp(l,i)
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
call overlap_bourrin_spread(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),tmp,lower_exp_val,dx,dim1)
accu_x += c*tmp*overlap_y*overlap_z
call overlap_bourrin_spread(A_center(2),B_center(2),alpha,beta,power_A(2),power_B(2),tmp,lower_exp_val,dx,dim1)
accu_y += c*tmp*overlap_x*overlap_z
call overlap_bourrin_spread(A_center(3),B_center(3),alpha,beta,power_A(3),power_B(3),tmp,lower_exp_val,dx,dim1)
accu_z += c*tmp*overlap_y*overlap_x
enddo
enddo
ao_spread_x(i,j) = accu_x
ao_spread_y(i,j) = accu_y
ao_spread_z(i,j) = accu_z
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_dipole_x, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_dipole_y, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_dipole_z, (ao_num,ao_num)]
BEGIN_DOC
! * array of the integrals of AO_i * x AO_j
!
! * array of the integrals of AO_i * y AO_j
!
! * array of the integrals of AO_i * z AO_j
END_DOC
implicit none
integer :: i,j,n,l
double precision :: f, tmp
integer :: dim1
double precision :: overlap, overlap_x, overlap_y, overlap_z,accu_x,accu_y,accu_z
double precision :: alpha, beta
double precision :: A_center(3), B_center(3)
integer :: power_A(3), power_B(3)
double precision :: lower_exp_val, dx, c
dim1=500
lower_exp_val = 40.d0
ao_dipole_x= 0.d0
ao_dipole_y= 0.d0
ao_dipole_z= 0.d0
!$OMP PARALLEL DO SCHEDULE(GUIDED) &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(A_center,B_center,power_A,power_B,&
!$OMP overlap_x,overlap_y, overlap_z, overlap, &
!$OMP alpha, beta,i,j,dx,tmp,c,accu_x,accu_y,accu_z) &
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
!$OMP ao_dipole_x,ao_dipole_y,ao_dipole_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_ordered_transp,dim1,lower_exp_val)
do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 )
A_center(3) = nucl_coord( ao_nucl(j), 3 )
power_A(1) = ao_power( j, 1 )
power_A(2) = ao_power( j, 2 )
power_A(3) = ao_power( j, 3 )
do i= 1,ao_num
B_center(1) = nucl_coord( ao_nucl(i), 1 )
B_center(2) = nucl_coord( ao_nucl(i), 2 )
B_center(3) = nucl_coord( ao_nucl(i), 3 )
power_B(1) = ao_power( i, 1 )
power_B(2) = ao_power( i, 2 )
power_B(3) = ao_power( i, 3 )
accu_x = 0.d0
accu_y = 0.d0
accu_z = 0.d0
do n = 1,ao_prim_num(j)
alpha = ao_expo_ordered_transp(n,j)
do l = 1, ao_prim_num(i)
beta = ao_expo_ordered_transp(l,i)
c = ao_coef_normalized_ordered_transp(l,i)*ao_coef_normalized_ordered_transp(n,j)
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
call overlap_bourrin_dipole(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),tmp,lower_exp_val,dx,dim1)
accu_x = accu_x + c*tmp*overlap_y*overlap_z
call overlap_bourrin_dipole(A_center(2),B_center(2),alpha,beta,power_A(2),power_B(2),tmp,lower_exp_val,dx,dim1)
accu_y = accu_y + c*tmp*overlap_x*overlap_z
call overlap_bourrin_dipole(A_center(3),B_center(3),alpha,beta,power_A(3),power_B(3),tmp,lower_exp_val,dx,dim1)
accu_z = accu_z + c*tmp*overlap_y*overlap_x
enddo
enddo
ao_dipole_x(i,j) = accu_x
ao_dipole_y(i,j) = accu_y
ao_dipole_z(i,j) = accu_z
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_deriv_1_x, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_deriv_1_y, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_deriv_1_z, (ao_num,ao_num)]
BEGIN_DOC
! * array of the integrals of AO_i * d/dx AO_j
!
! * array of the integrals of AO_i * d/dy AO_j
!
! * array of the integrals of AO_i * d/dz AO_j
END_DOC
implicit none
integer :: i,j,n,l
double precision :: f, tmp
integer :: dim1
double precision :: overlap, overlap_x, overlap_y, overlap_z
double precision :: alpha, beta
double precision :: A_center(3), B_center(3)
integer :: power_A(3), power_B(3)
double precision :: lower_exp_val, dx, c,accu_x,accu_y,accu_z
integer :: i_component
dim1=500
lower_exp_val = 40.d0
ao_deriv_1_x= 0.d0
ao_deriv_1_y= 0.d0
ao_deriv_1_z= 0.d0
!$OMP PARALLEL DO SCHEDULE(GUIDED) &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(A_center,B_center,power_A,power_B,&
!$OMP overlap_x,overlap_y, overlap_z, overlap, &
!$OMP alpha, beta,i,j,dx,tmp,c,i_component,accu_x,accu_y,accu_z) &
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
!$OMP ao_deriv_1_x,ao_deriv_1_y,ao_deriv_1_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_ordered_transp,dim1,lower_exp_val)
do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 )
A_center(3) = nucl_coord( ao_nucl(j), 3 )
power_A(1) = ao_power( j, 1 )
power_A(2) = ao_power( j, 2 )
power_A(3) = ao_power( j, 3 )
do i= 1,ao_num
B_center(1) = nucl_coord( ao_nucl(i), 1 )
B_center(2) = nucl_coord( ao_nucl(i), 2 )
B_center(3) = nucl_coord( ao_nucl(i), 3 )
power_B(1) = ao_power( i, 1 )
power_B(2) = ao_power( i, 2 )
power_B(3) = ao_power( i, 3 )
accu_x = 0.d0
accu_y = 0.d0
accu_z = 0.d0
do n = 1,ao_prim_num(j)
alpha = ao_expo_ordered_transp(n,j)
do l = 1, ao_prim_num(i)
beta = ao_expo_ordered_transp(l,i)
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
c = ao_coef_normalized_ordered_transp(l,i) * ao_coef_normalized_ordered_transp(n,j)
i_component = 1
call overlap_bourrin_deriv_x(i_component,A_center,B_center,alpha,beta,power_A,power_B,dx,lower_exp_val,tmp,dim1)
accu_x += c*(tmp*overlap_y*overlap_z)
i_component = 2
call overlap_bourrin_deriv_x(i_component,A_center,B_center,alpha,beta,power_A,power_B,dx,lower_exp_val,tmp,dim1)
accu_y += c*(tmp*overlap_x*overlap_z)
i_component = 3
call overlap_bourrin_deriv_x(i_component,A_center,B_center,alpha,beta,power_A,power_B,dx,lower_exp_val,tmp,dim1)
accu_z += c*(tmp*overlap_y*overlap_x)
enddo
enddo
ao_deriv_1_x(i,j) = accu_x
ao_deriv_1_y(i,j) = accu_y
ao_deriv_1_z(i,j) = accu_z
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
subroutine overlap_bourrin_spread(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx)
BEGIN_DOC
! Computes the following integral :
! int [-infty ; +infty] of [(x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) * x^2 ]
! needed for the dipole and those things
END_DOC
implicit none
integer :: i,j,k,l
integer,intent(in) :: power_A,power_B
double precision, intent(in) :: lower_exp_val
double precision,intent(in) :: A_center, B_center,alpha,beta
double precision, intent(out) :: overlap_x,dx
integer, intent(in) :: nx
double precision :: x_min,x_max,domain,x,factor,dist,p,p_inv,rho
double precision :: P_center,pouet_timy
if(power_A.lt.0.or.power_B.lt.0)then
overlap_x = 0.d0
dx = 0.d0
return
endif
p = alpha + beta
p_inv= 1.d0/p
rho = alpha * beta * p_inv
dist = (A_center - B_center)*(A_center - B_center)
P_center = (alpha * A_center + beta * B_center) * p_inv
factor = dexp(-rho * dist)
if(factor.lt.0.000001d0)then
! print*,'factor = ',factor
dx = 0.d0
overlap_x = 0.d0
return
endif
pouet_timy = dsqrt(lower_exp_val/p)
x_min = P_center - pouet_timy
x_max = P_center + pouet_timy
domain = x_max-x_min
dx = domain/dble(nx)
overlap_x = 0.d0
x = x_min
do i = 1, nx
x += dx
overlap_x += (x-A_center)**(power_A) * (x-B_center)**(power_B) * dexp(-p * (x-P_center)*(x-P_center)) * x * x
enddo
overlap_x *= factor * dx
end
subroutine overlap_bourrin_dipole(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx)
! compute the following integral :
! int [-infty ; +infty] of [(x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) * x ]
! needed for the dipole and those things
implicit none
integer :: i,j,k,l
integer,intent(in) :: power_A,power_B
double precision, intent(in) :: lower_exp_val
double precision,intent(in) :: A_center, B_center,alpha,beta
double precision, intent(out) :: overlap_x,dx
integer, intent(in) :: nx
double precision :: x_min,x_max,domain,x,factor,dist,p,p_inv,rho
double precision :: P_center
if(power_A.lt.0.or.power_B.lt.0)then
overlap_x = 0.d0
dx = 0.d0
return
endif
p = alpha + beta
p_inv= 1.d0/p
rho = alpha * beta * p_inv
dist = (A_center - B_center)*(A_center - B_center)
P_center = (alpha * A_center + beta * B_center) * p_inv
factor = dexp(-rho * dist)
if(power_B == 0 .and. power_A ==0)then
double precision :: F_integral
overlap_x = P_center * F_integral(0,p) * factor
dx = 0.d0
return
endif
double precision :: pouet_timy
pouet_timy = dsqrt(lower_exp_val/p)
x_min = P_center - pouet_timy
x_max = P_center + pouet_timy
domain = x_max-x_min
dx = domain/dble(nx)
overlap_x = 0.d0
x = x_min
do i = 1, nx
x += dx
overlap_x += (x-A_center)**(power_A) * (x-B_center)**(power_B) * dexp(-p * (x-P_center)*(x-P_center)) * x
enddo
overlap_x *= factor * dx
end
subroutine overlap_bourrin_deriv_x(i_component,A_center,B_center,alpha,beta,power_A,power_B,dx,lower_exp_val,overlap_x,nx)
implicit none
integer :: i,j,k,l
integer,intent(in) :: power_A(3),power_B(3),i_component
double precision,intent(in) :: A_center(3), B_center(3),alpha,beta,lower_exp_val
double precision, intent(out) :: overlap_x,dx
integer, intent(in) :: nx
double precision :: overlap_first, overlap_second
! computes : <phi_i|d/dx|phi_j> = (a_x_i <phi_i_x|phi_j_x(a_x_j-1)> - 2 alpha <phi_i_x|phi_j_w(a_x_j+1)>)
call overlap_bourrin_x(A_center(i_component),B_center(i_component),alpha,beta,power_A(i_component)-1,power_B(i_component),overlap_first,lower_exp_val,dx,nx)
call overlap_bourrin_x(A_center(i_component),B_center(i_component),alpha,beta,power_A(i_component)+1,power_B(i_component),overlap_second,lower_exp_val,dx,nx)
overlap_x = (power_A(i_component) * overlap_first - 2.d0 * alpha * overlap_second)
end
subroutine overlap_bourrin_x(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx)
implicit none
! compute the following integral :
! int [-infty ; +infty] of [(x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) ]
integer :: i,j,k,l
integer,intent(in) :: power_A,power_B
double precision, intent(in) :: lower_exp_val
double precision,intent(in) :: A_center, B_center,alpha,beta
double precision, intent(out) :: overlap_x,dx
integer, intent(in) :: nx
double precision :: x_min,x_max,domain,x,factor,dist,p,p_inv,rho
double precision :: P_center,pouet_timy
if(power_A.lt.0.or.power_B.lt.0)then
overlap_x = 0.d0
dx = 0.d0
return
endif
p = alpha + beta
p_inv= 1.d0/p
rho = alpha * beta * p_inv
dist = (A_center - B_center)*(A_center - B_center)
P_center = (alpha * A_center + beta * B_center) * p_inv
factor = dexp(-rho * dist)
if(factor.lt.0.000001d0)then
dx = 0.d0
overlap_x = 0.d0
return
endif
pouet_timy = dsqrt(lower_exp_val/p)
x_min = P_center - pouet_timy
x_max = P_center + pouet_timy
domain = x_max-x_min
dx = domain/dble(nx)
overlap_x = 0.d0
x = x_min
do i = 1, nx
x += dx
overlap_x += (x-A_center)**(power_A) * (x-B_center)**(power_B) * dexp(-p * (x-P_center)*(x-P_center))
enddo
overlap_x *= factor * dx
end