224 lines
9.2 KiB
Fortran
224 lines
9.2 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, ao_deriv2_cosgtos_x, (ao_num, ao_num) ]
|
|
&BEGIN_PROVIDER [ double precision, ao_deriv2_cosgtos_y, (ao_num, ao_num) ]
|
|
&BEGIN_PROVIDER [ double precision, ao_deriv2_cosgtos_z, (ao_num, ao_num) ]
|
|
|
|
implicit none
|
|
integer :: i, j, n, l, dim1, power_A(3), power_B(3)
|
|
double precision :: c, deriv_tmp
|
|
complex*16 :: alpha, beta, A_center(3), B_center(3)
|
|
complex*16 :: overlap_x, overlap_y, overlap_z, overlap
|
|
complex*16 :: overlap_x0_1, overlap_y0_1, overlap_z0_1
|
|
complex*16 :: overlap_x0_2, overlap_y0_2, overlap_z0_2
|
|
complex*16 :: overlap_m2_1, overlap_p2_1
|
|
complex*16 :: overlap_m2_2, overlap_p2_2
|
|
complex*16 :: deriv_tmp_1, deriv_tmp_2
|
|
|
|
|
|
dim1 = 100
|
|
|
|
! -- Dummy call to provide everything
|
|
|
|
A_center(:) = (0.0d0, 0.d0)
|
|
B_center(:) = (1.0d0, 0.d0)
|
|
alpha = (1.0d0, 0.d0)
|
|
beta = (0.1d0, 0.d0)
|
|
power_A = 1
|
|
power_B = 0
|
|
call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
|
|
, overlap_x0_1, overlap_y0_1, overlap_z0_1, overlap, dim1 )
|
|
|
|
! ---
|
|
|
|
!$OMP PARALLEL DO SCHEDULE(GUIDED) &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE( A_center, B_center, power_A, power_B, alpha, beta, i, j, l, n, c &
|
|
!$OMP , deriv_tmp, deriv_tmp_1, deriv_tmp_2 &
|
|
!$OMP , overlap_x, overlap_y, overlap_z, overlap &
|
|
!$OMP , overlap_m2_1, overlap_p2_1, overlap_m2_2, overlap_p2_2 &
|
|
!$OMP , overlap_x0_1, overlap_y0_1, overlap_z0_1, overlap_x0_2, overlap_y0_2, overlap_z0_2 ) &
|
|
!$OMP SHARED( nucl_coord, ao_power, ao_prim_num, ao_num, ao_nucl, dim1 &
|
|
!$OMP , ao_coef_norm_ord_transp_cosgtos, ao_expo_ord_transp_cosgtos &
|
|
!$OMP , ao_deriv2_cosgtos_x, ao_deriv2_cosgtos_y, ao_deriv2_cosgtos_z )
|
|
|
|
do j = 1, ao_num
|
|
A_center(1) = nucl_coord(ao_nucl(j),1) * (1.d0, 0.d0)
|
|
A_center(2) = nucl_coord(ao_nucl(j),2) * (1.d0, 0.d0)
|
|
A_center(3) = nucl_coord(ao_nucl(j),3) * (1.d0, 0.d0)
|
|
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) * (1.d0, 0.d0)
|
|
B_center(2) = nucl_coord(ao_nucl(i),2) * (1.d0, 0.d0)
|
|
B_center(3) = nucl_coord(ao_nucl(i),3) * (1.d0, 0.d0)
|
|
power_B(1) = ao_power(i,1)
|
|
power_B(2) = ao_power(i,2)
|
|
power_B(3) = ao_power(i,3)
|
|
|
|
ao_deriv2_cosgtos_x(i,j) = 0.d0
|
|
ao_deriv2_cosgtos_y(i,j) = 0.d0
|
|
ao_deriv2_cosgtos_z(i,j) = 0.d0
|
|
|
|
do n = 1, ao_prim_num(j)
|
|
alpha = ao_expo_ord_transp_cosgtos(n,j)
|
|
|
|
do l = 1, ao_prim_num(i)
|
|
c = ao_coef_norm_ord_transp_cosgtos(n,j) * ao_coef_norm_ord_transp_cosgtos(l,i)
|
|
beta = ao_expo_ord_transp_cosgtos(l,i)
|
|
|
|
call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
|
|
, overlap_x0_1, overlap_y0_1, overlap_z0_1, overlap, dim1 )
|
|
|
|
call overlap_cgaussian_xyz( A_center, B_center, alpha, conjg(beta), power_A, power_B &
|
|
, overlap_x0_2, overlap_y0_2, overlap_z0_2, overlap, dim1 )
|
|
|
|
! ---
|
|
|
|
power_A(1) = power_A(1) - 2
|
|
if(power_A(1) > -1) then
|
|
call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
|
|
, overlap_m2_1, overlap_y, overlap_z, overlap, dim1 )
|
|
|
|
call overlap_cgaussian_xyz( A_center, B_center, alpha, conjg(beta), power_A, power_B &
|
|
, overlap_m2_2, overlap_y, overlap_z, overlap, dim1 )
|
|
else
|
|
overlap_m2_1 = (0.d0, 0.d0)
|
|
overlap_m2_2 = (0.d0, 0.d0)
|
|
endif
|
|
|
|
power_A(1) = power_A(1) + 4
|
|
call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
|
|
, overlap_p2_1, overlap_y, overlap_z, overlap, dim1 )
|
|
|
|
call overlap_cgaussian_xyz( A_center, B_center, alpha, conjg(beta), power_A, power_B &
|
|
, overlap_p2_2, overlap_y, overlap_z, overlap, dim1 )
|
|
|
|
power_A(1) = power_A(1) - 2
|
|
|
|
deriv_tmp_1 = ( -2.d0 * alpha * (2.d0 * power_A(1) + 1.d0) * overlap_x0_1 &
|
|
+ power_A(1) * (power_A(1) - 1.d0) * overlap_m2_1 &
|
|
+ 4.d0 * alpha * alpha * overlap_p2_1 ) * overlap_y0_1 * overlap_z0_1
|
|
|
|
deriv_tmp_2 = ( -2.d0 * alpha * (2.d0 * power_A(1) + 1.d0) * overlap_x0_2 &
|
|
+ power_A(1) * (power_A(1) - 1.d0) * overlap_m2_2 &
|
|
+ 4.d0 * alpha * alpha * overlap_p2_2 ) * overlap_y0_2 * overlap_z0_2
|
|
|
|
deriv_tmp = 2.d0 * real(deriv_tmp_1 + deriv_tmp_2)
|
|
|
|
ao_deriv2_cosgtos_x(i,j) += c * deriv_tmp
|
|
|
|
! ---
|
|
|
|
power_A(2) = power_A(2) - 2
|
|
if(power_A(2) > -1) then
|
|
call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
|
|
, overlap_x, overlap_m2_1, overlap_y, overlap, dim1 )
|
|
|
|
call overlap_cgaussian_xyz( A_center, B_center, alpha, conjg(beta), power_A, power_B &
|
|
, overlap_x, overlap_m2_2, overlap_y, overlap, dim1 )
|
|
else
|
|
overlap_m2_1 = (0.d0, 0.d0)
|
|
overlap_m2_2 = (0.d0, 0.d0)
|
|
endif
|
|
|
|
power_A(2) = power_A(2) + 4
|
|
call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
|
|
, overlap_x, overlap_p2_1, overlap_y, overlap, dim1 )
|
|
|
|
call overlap_cgaussian_xyz( A_center, B_center, alpha, conjg(beta), power_A, power_B &
|
|
, overlap_x, overlap_p2_2, overlap_y, overlap, dim1 )
|
|
|
|
power_A(2) = power_A(2) - 2
|
|
|
|
deriv_tmp_1 = ( -2.d0 * alpha * (2.d0 * power_A(2) + 1.d0) * overlap_y0_1 &
|
|
+ power_A(2) * (power_A(2) - 1.d0) * overlap_m2_1 &
|
|
+ 4.d0 * alpha * alpha * overlap_p2_1 ) * overlap_x0_1 * overlap_z0_1
|
|
|
|
deriv_tmp_2 = ( -2.d0 * alpha * (2.d0 * power_A(2) + 1.d0) * overlap_y0_2 &
|
|
+ power_A(2) * (power_A(2) - 1.d0) * overlap_m2_2 &
|
|
+ 4.d0 * alpha * alpha * overlap_p2_2 ) * overlap_x0_2 * overlap_z0_2
|
|
|
|
deriv_tmp = 2.d0 * real(deriv_tmp_1 + deriv_tmp_2)
|
|
|
|
ao_deriv2_cosgtos_y(i,j) += c * deriv_tmp
|
|
|
|
! ---
|
|
|
|
power_A(3) = power_A(3) - 2
|
|
if(power_A(3) > -1) then
|
|
call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
|
|
, overlap_x, overlap_y, overlap_m2_1, overlap, dim1 )
|
|
|
|
call overlap_cgaussian_xyz( A_center, B_center, alpha, conjg(beta), power_A, power_B &
|
|
, overlap_x, overlap_y, overlap_m2_2, overlap, dim1 )
|
|
else
|
|
overlap_m2_1 = (0.d0, 0.d0)
|
|
overlap_m2_2 = (0.d0, 0.d0)
|
|
endif
|
|
|
|
power_A(3) = power_A(3) + 4
|
|
call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
|
|
, overlap_x, overlap_y, overlap_p2_1, overlap, dim1 )
|
|
|
|
call overlap_cgaussian_xyz( A_center, B_center, alpha, conjg(beta), power_A, power_B &
|
|
, overlap_x, overlap_y, overlap_p2_2, overlap, dim1 )
|
|
|
|
power_A(3) = power_A(3) - 2
|
|
|
|
deriv_tmp_1 = ( -2.d0 * alpha * (2.d0 * power_A(3) + 1.d0) * overlap_z0_1 &
|
|
+ power_A(3) * (power_A(3) - 1.d0) * overlap_m2_1 &
|
|
+ 4.d0 * alpha * alpha * overlap_p2_1 ) * overlap_x0_1 * overlap_y0_1
|
|
|
|
deriv_tmp_2 = ( -2.d0 * alpha * (2.d0 * power_A(3) + 1.d0) * overlap_z0_2 &
|
|
+ power_A(3) * (power_A(3) - 1.d0) * overlap_m2_2 &
|
|
+ 4.d0 * alpha * alpha * overlap_p2_2 ) * overlap_x0_2 * overlap_y0_2
|
|
|
|
deriv_tmp = 2.d0 * real(deriv_tmp_1 + deriv_tmp_2)
|
|
|
|
ao_deriv2_cosgtos_z(i,j) += c * deriv_tmp
|
|
|
|
! ---
|
|
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, ao_kinetic_integrals_cosgtos, (ao_num, ao_num)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! Kinetic energy integrals in the cosgtos |AO| basis.
|
|
!
|
|
! $\langle \chi_i |\hat{T}| \chi_j \rangle$
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: i, j
|
|
|
|
!$OMP PARALLEL DO DEFAULT(NONE) &
|
|
!$OMP PRIVATE(i, j) &
|
|
!$OMP SHARED(ao_num, ao_kinetic_integrals_cosgtos, ao_deriv2_cosgtos_x, ao_deriv2_cosgtos_y, ao_deriv2_cosgtos_z)
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
ao_kinetic_integrals_cosgtos(i,j) = -0.5d0 * ( ao_deriv2_cosgtos_x(i,j) &
|
|
+ ao_deriv2_cosgtos_y(i,j) &
|
|
+ ao_deriv2_cosgtos_z(i,j) )
|
|
enddo
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|