PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-19 12:32:30 +01:00
Code Releases Activity

added Kinetic integ for general cGTOs

Browse Source
This commit is contained in:
AbdAmmar 2024-10-14 16:36:23 +02:00
parent fd51b73310
commit 9407a6c7a9
2 changed files with 102 additions and 80 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

13
src/ao_one_e_ints/kin_ao_ints.irp.f
View File

@ -24,7 +24,6 @@
double precision :: d_a_2,d_2
if(use_cgtos) then
!print*, 'use_cgtos for ao_kinetic_integrals ?', use_cgtos
do j = 1, ao_num
do i = 1, ao_num
@ -92,8 +91,8 @@
power_A(1) = power_A(1)-2
double precision :: deriv_tmp
deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(1) +1.d0) * overlap_x0 &
+power_A(1) * (power_A(1)-1.d0) * d_a_2 &
deriv_tmp = (-2.d0 * alpha * (2.d0 * dble(power_A(1)) +1.d0) * overlap_x0 &
+dble(power_A(1)) * (dble(power_A(1))-1.d0) * d_a_2 &
+4.d0 * alpha * alpha * d_2 )*overlap_y0*overlap_z0
ao_deriv2_x(i,j) += c*deriv_tmp
@ -107,8 +106,8 @@
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,d_2,overlap_z,overlap,dim1)
power_A(2) = power_A(2)-2
deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(2) +1.d0 ) * overlap_y0 &
+power_A(2) * (power_A(2)-1.d0) * d_a_2 &
deriv_tmp = (-2.d0 * alpha * (2.d0 * dble(power_A(2)) +1.d0 ) * overlap_y0 &
+dble(power_A(2)) * (dble(power_A(2))-1.d0) * d_a_2 &
+4.d0 * alpha * alpha * d_2 )*overlap_x0*overlap_z0
ao_deriv2_y(i,j) += c*deriv_tmp
@ -122,8 +121,8 @@
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,overlap_z,d_2,overlap,dim1)
power_A(3) = power_A(3)-2
deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(3) +1.d0 ) * overlap_z0 &
+power_A(3) * (power_A(3)-1.d0) * d_a_2 &
deriv_tmp = (-2.d0 * alpha * (2.d0 * dble(power_A(3)) +1.d0 ) * overlap_z0 &
+dble(power_A(3)) * (dble(power_A(3))-1.d0) * d_a_2 &
+4.d0 * alpha * alpha * d_2 )*overlap_x0*overlap_y0
ao_deriv2_z(i,j) += c*deriv_tmp

169
src/ao_one_e_ints/one_e_kin_integrals_cgtos.irp.f
View File

@ -1,14 +1,15 @@
! ---
BEGIN_PROVIDER [ double precision, ao_deriv2_cgtos_x, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_deriv2_cgtos_y, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_deriv2_cgtos_z, (ao_num, ao_num) ]
BEGIN_PROVIDER [double precision, ao_deriv2_cgtos_x, (ao_num, ao_num)]
&BEGIN_PROVIDER [double precision, ao_deriv2_cgtos_y, (ao_num, ao_num)]
&BEGIN_PROVIDER [double precision, ao_deriv2_cgtos_z, (ao_num, ao_num)]
implicit none
integer :: i, j, n, l, dim1, power_A(3), power_B(3)
integer :: i, j, m, n, l, ii, jj, dim1, power_A(3), power_B(3)
double precision :: c, deriv_tmp
complex*16 :: alpha, beta, A_center(3), B_center(3)
complex*16 :: alpha, alpha_inv, A_center(3), KA2, phiA, C1
complex*16 :: beta, beta_inv, B_center(3), KB2, phiB, C2
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
@ -27,87 +28,109 @@
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 )
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 &
!$OMP , ao_coef_cgtos_norm_ord_transp, ao_expo_cgtos_ord_transp &
!$OMP , ao_deriv2_cgtos_x, ao_deriv2_cgtos_y, ao_deriv2_cgtos_z )
!$OMP PARALLEL DO SCHEDULE(GUIDED) &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, j, m, n, l, ii, jj, c, C1, C2, &
!$OMP A_center, power_A, alpha, alpha_inv, KA2, phiA, &
!$OMP B_center, power_B, beta, beta_inv, KB2, phiB, &
!$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, &
!$OMP overlap_x0_1, overlap_y0_1, overlap_z0_1, overlap_x0_2, &
!$OMP overlap_y0_2, overlap_z0_2) &
!$OMP SHARED(nucl_coord, ao_power, ao_prim_num, ao_num, ao_nucl, dim1, &
!$OMP ao_coef_cgtos_norm_ord_transp, ao_expo_cgtos_ord_transp, &
!$OMP ao_expo_pw_ord_transp, ao_expo_phase_ord_transp, &
!$OMP ao_deriv2_cgtos_x, ao_deriv2_cgtos_y, ao_deriv2_cgtos_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)
jj = ao_nucl(j)
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)
ii = ao_nucl(i)
power_B(1) = ao_power(i,1)
power_B(2) = ao_power(i,2)
power_B(3) = ao_power(i,3)
ao_deriv2_cgtos_x(i,j) = 0.d0
ao_deriv2_cgtos_y(i,j) = 0.d0
ao_deriv2_cgtos_z(i,j) = 0.d0
do n = 1, ao_prim_num(j)
alpha = ao_expo_cgtos_ord_transp(n,j)
alpha_inv = (1.d0, 0.d0) / alpha
do m = 1, 3
A_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * alpha_inv * ao_expo_pw_ord_transp(m,n,j)
enddo
phiA = ao_expo_phase_ord_transp(4,n,j)
KA2 = ao_expo_pw_ord_transp(4,n,j) * ao_expo_pw_ord_transp(4,n,j)
do l = 1, ao_prim_num(i)
c = ao_coef_cgtos_norm_ord_transp(n,j) * ao_coef_cgtos_norm_ord_transp(l,i)
beta = ao_expo_cgtos_ord_transp(l,i)
beta_inv = (1.d0, 0.d0) / beta
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 )
do m = 1, 3
B_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * beta_inv * ao_expo_pw_ord_transp(m,l,i)
enddo
phiB = ao_expo_phase_ord_transp(4,l,i)
KB2 = ao_expo_pw_ord_transp(4,l,i) * ao_expo_pw_ord_transp(4,l,i)
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 )
c = ao_coef_cgtos_norm_ord_transp(n,j) * ao_coef_cgtos_norm_ord_transp(l,i)
C1 = zexp((0.d0, 1.d0) * (-phiA + phiB) - 0.25d0 * (alpha_inv * KA2 + beta_inv * KB2))
C2 = zexp((0.d0, 1.d0) * ( phiA + phiB) - 0.25d0 * (conjg(alpha_inv) * KA2 + beta_inv * KB2))
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, 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 )
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, 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 )
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 &
deriv_tmp_1 = ( -2.d0 * alpha * (2.d0 * dble(power_A(1)) + 1.d0) * overlap_x0_1 &
+ dble(power_A(1)) * (dble(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 &
deriv_tmp_2 = ( -2.d0 * alpha * (2.d0 * dble(power_A(1)) + 1.d0) * overlap_x0_2 &
+ dble(power_A(1)) * (dble(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)
deriv_tmp = 2.d0 * real(C1 * deriv_tmp_1 + C2 * deriv_tmp_2)
ao_deriv2_cgtos_x(i,j) += c * deriv_tmp
@ -115,34 +138,34 @@
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, 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 )
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, 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 )
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 &
deriv_tmp_1 = ( -2.d0 * alpha * (2.d0 * dble(power_A(2)) + 1.d0) * overlap_y0_1 &
+ dble(power_A(2)) * (dble(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 &
deriv_tmp_2 = ( -2.d0 * alpha * (2.d0 * dble(power_A(2)) + 1.d0) * overlap_y0_2 &
+ dble(power_A(2)) * (dble(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)
deriv_tmp = 2.d0 * real(C1 * deriv_tmp_1 + C2 * deriv_tmp_2)
ao_deriv2_cgtos_y(i,j) += c * deriv_tmp
@ -150,34 +173,34 @@
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, 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 )
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, 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 )
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 &
deriv_tmp_1 = ( -2.d0 * alpha * (2.d0 * dble(power_A(3)) + 1.d0) * overlap_z0_1 &
+ dble(power_A(3)) * (dble(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 &
deriv_tmp_2 = ( -2.d0 * alpha * (2.d0 * dble(power_A(3)) + 1.d0) * overlap_z0_2 &
+ dble(power_A(3)) * (dble(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)
deriv_tmp = 2.d0 * real(C1 * deriv_tmp_1 + C2 * deriv_tmp_2)
ao_deriv2_cgtos_z(i,j) += c * deriv_tmp