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added 2e-integ for general cGTOs

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AbdAmmar 2024-10-14 23:52:17 +02:00
parent 7aafe6c132
commit 5f50525d36
5 changed files with 1731 additions and 1501 deletions
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12
src/ao_one_e_ints/aos_cgtos.irp.f
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@ -219,14 +219,14 @@ END_PROVIDER
c = ao_coef_cgtos_norm_ord_transp(n,j) * ao_coef_cgtos_norm_ord_transp(l,i) c = ao_coef_cgtos_norm_ord_transp(n,j) * ao_coef_cgtos_norm_ord_transp(l,i)
C1(1) = zexp((0.d0, 1.d0) * (-phiA(1) + phiB(1)) - 0.25d0 * (alpha_inv * KA2(1) + beta_inv * KB2(1))) C1(1) = zexp((0.d0, 1.d0) * (-phiA(1) - phiB(1)) - 0.25d0 * (alpha_inv * KA2(1) + beta_inv * KB2(1)))
C1(2) = zexp((0.d0, 1.d0) * (-phiA(2) + phiB(2)) - 0.25d0 * (alpha_inv * KA2(2) + beta_inv * KB2(2))) C1(2) = zexp((0.d0, 1.d0) * (-phiA(2) - phiB(2)) - 0.25d0 * (alpha_inv * KA2(2) + beta_inv * KB2(2)))
C1(3) = zexp((0.d0, 1.d0) * (-phiA(3) + phiB(3)) - 0.25d0 * (alpha_inv * KA2(3) + beta_inv * KB2(3))) C1(3) = zexp((0.d0, 1.d0) * (-phiA(3) - phiB(3)) - 0.25d0 * (alpha_inv * KA2(3) + beta_inv * KB2(3)))
C1(4) = C1(1) * C1(2) * C1(3) C1(4) = C1(1) * C1(2) * C1(3)
C2(1) = zexp((0.d0, 1.d0) * (phiA(1) + phiB(1)) - 0.25d0 * (conjg(alpha_inv) * KA2(1) + beta_inv * KB2(1))) C2(1) = zexp((0.d0, 1.d0) * (phiA(1) - phiB(1)) - 0.25d0 * (conjg(alpha_inv) * KA2(1) + beta_inv * KB2(1)))
C2(2) = zexp((0.d0, 1.d0) * (phiA(2) + phiB(2)) - 0.25d0 * (conjg(alpha_inv) * KA2(2) + beta_inv * KB2(2))) C2(2) = zexp((0.d0, 1.d0) * (phiA(2) - phiB(2)) - 0.25d0 * (conjg(alpha_inv) * KA2(2) + beta_inv * KB2(2)))
C2(3) = zexp((0.d0, 1.d0) * (phiA(3) + phiB(3)) - 0.25d0 * (conjg(alpha_inv) * KA2(3) + beta_inv * KB2(3))) C2(3) = zexp((0.d0, 1.d0) * (phiA(3) - phiB(3)) - 0.25d0 * (conjg(alpha_inv) * KA2(3) + beta_inv * KB2(3)))
C2(4) = C2(1) * C2(2) * C2(3) C2(4) = C2(1) * C2(2) * C2(3)
call overlap_cgaussian_xyz(A_center, B_center, alpha, beta, power_A, power_B, & call overlap_cgaussian_xyz(A_center, B_center, alpha, beta, power_A, power_B, &

4
src/ao_one_e_ints/one_e_Coul_integrals_cgtos.irp.f → src/ao_one_e_ints/one_e_coul_integrals_cgtos.irp.f
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@ -67,8 +67,8 @@ BEGIN_PROVIDER [double precision, ao_integrals_n_e_cgtos, (ao_num, ao_num)]
phiB = ao_expo_phase_ord_transp(4,l,i) 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) KB2 = ao_expo_pw_ord_transp(4,l,i) * ao_expo_pw_ord_transp(4,l,i)
C1 = zexp((0.d0, 1.d0) * (-phiA + phiB) - 0.25d0 * (alpha_inv * KA2 + beta_inv * KB2)) 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)) C2 = zexp((0.d0, 1.d0) * ( phiA - phiB) - 0.25d0 * (conjg(alpha_inv) * KA2 + beta_inv * KB2))
c = 0.d0 c = 0.d0
do k = 1, nucl_num do k = 1, nucl_num

4
src/ao_one_e_ints/one_e_kin_integrals_cgtos.irp.f
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@ -90,8 +90,8 @@
c = ao_coef_cgtos_norm_ord_transp(n,j) * ao_coef_cgtos_norm_ord_transp(l,i) 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)) 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)) 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, & 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) overlap_x0_1, overlap_y0_1, overlap_z0_1, overlap, dim1)

1491
src/ao_two_e_ints/two_e_Coul_integrals_cgtos.irp.f
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1721
src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f Normal file
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