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fixed conjg bug in cgtos integ

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This commit is contained in:
Abdallah Ammar 2024-10-15 18:05:17 +02:00
parent 067faae6ab
commit de365195c3
5 changed files with 48 additions and 50 deletions
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10
src/ao_one_e_ints/aos_cgtos.irp.f
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@ -30,9 +30,9 @@ END_PROVIDER
ao_expo_pw_ord_transp(m,i,j) = ao_expo_pw_ord(m,j,i) ao_expo_pw_ord_transp(m,i,j) = ao_expo_pw_ord(m,j,i)
ao_expo_phase_ord_transp(m,i,j) = ao_expo_phase_ord(m,j,i) ao_expo_phase_ord_transp(m,i,j) = ao_expo_phase_ord(m,j,i)
enddo enddo
ao_expo_pw_ord_transp(4,i,j) = ao_expo_pw_ord_transp(1,i,j) & ao_expo_pw_ord_transp(4,i,j) = ao_expo_pw_ord_transp(1,i,j) * ao_expo_pw_ord_transp(1,i,j) &
+ ao_expo_pw_ord_transp(2,i,j) & + ao_expo_pw_ord_transp(2,i,j) * ao_expo_pw_ord_transp(2,i,j) &
+ ao_expo_pw_ord_transp(3,i,j) + ao_expo_pw_ord_transp(3,i,j) * ao_expo_pw_ord_transp(3,i,j)
ao_expo_phase_ord_transp(4,i,j) = ao_expo_phase_ord_transp(1,j,i) & ao_expo_phase_ord_transp(4,i,j) = ao_expo_phase_ord_transp(1,j,i) &
+ ao_expo_phase_ord_transp(2,j,i) & + ao_expo_phase_ord_transp(2,j,i) &
+ ao_expo_phase_ord_transp(3,j,i) + ao_expo_phase_ord_transp(3,j,i)
@ -199,7 +199,6 @@ END_PROVIDER
alpha = ao_expo_cgtos_ord_transp(n,j) alpha = ao_expo_cgtos_ord_transp(n,j)
alpha_inv = (1.d0, 0.d0) / alpha alpha_inv = (1.d0, 0.d0) / alpha
do m = 1, 3 do m = 1, 3
phiA(m) = ao_expo_phase_ord_transp(m,n,j) phiA(m) = ao_expo_phase_ord_transp(m,n,j)
A_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * alpha_inv * ao_expo_pw_ord_transp(m,n,j) A_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * alpha_inv * ao_expo_pw_ord_transp(m,n,j)
@ -210,7 +209,6 @@ END_PROVIDER
beta = ao_expo_cgtos_ord_transp(l,i) beta = ao_expo_cgtos_ord_transp(l,i)
beta_inv = (1.d0, 0.d0) / beta beta_inv = (1.d0, 0.d0) / beta
do m = 1, 3 do m = 1, 3
phiB(m) = ao_expo_phase_ord_transp(m,l,i) phiB(m) = ao_expo_phase_ord_transp(m,l,i)
B_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * beta_inv * ao_expo_pw_ord_transp(m,l,i) B_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * beta_inv * ao_expo_pw_ord_transp(m,l,i)
@ -232,7 +230,7 @@ END_PROVIDER
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_x1, overlap_y1, overlap_z1, overlap1, dim1) overlap_x1, overlap_y1, overlap_z1, overlap1, dim1)
call overlap_cgaussian_xyz(A_center, B_center, conjg(alpha), beta, power_A, power_B, & call overlap_cgaussian_xyz(conjg(A_center), B_center, conjg(alpha), beta, power_A, power_B, &
overlap_x2, overlap_y2, overlap_z2, overlap2, dim1) overlap_x2, overlap_y2, overlap_z2, overlap2, dim1)
overlap_x = 2.d0 * real(C1(1) * overlap_x1 + C2(1) * overlap_x2) overlap_x = 2.d0 * real(C1(1) * overlap_x1 + C2(1) * overlap_x2)

6
src/ao_one_e_ints/one_e_coul_integrals_cgtos.irp.f
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@ -54,7 +54,7 @@ BEGIN_PROVIDER [double precision, ao_integrals_n_e_cgtos, (ao_num, ao_num)]
A_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * alpha_inv * ao_expo_pw_ord_transp(m,n,j) A_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * alpha_inv * ao_expo_pw_ord_transp(m,n,j)
enddo enddo
phiA = ao_expo_phase_ord_transp(4,n,j) 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) KA2 = ao_expo_pw_ord_transp(4,n,j)
do l = 1, ao_prim_num(i) do l = 1, ao_prim_num(i)
@ -65,7 +65,7 @@ BEGIN_PROVIDER [double precision, ao_integrals_n_e_cgtos, (ao_num, ao_num)]
B_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * beta_inv * ao_expo_pw_ord_transp(m,l,i) B_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * beta_inv * ao_expo_pw_ord_transp(m,l,i)
enddo enddo
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)
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))
@ -79,7 +79,7 @@ BEGIN_PROVIDER [double precision, ao_integrals_n_e_cgtos, (ao_num, ao_num)]
I1 = NAI_pol_mult_cgtos(A_center, B_center, power_A, power_B, alpha, beta, C_center, n_pt_max_integrals) I1 = NAI_pol_mult_cgtos(A_center, B_center, power_A, power_B, alpha, beta, C_center, n_pt_max_integrals)
I2 = NAI_pol_mult_cgtos(A_center, B_center, power_A, power_B, conjg(alpha), beta, C_center, n_pt_max_integrals) I2 = NAI_pol_mult_cgtos(conjg(A_center), B_center, power_A, power_B, conjg(alpha), beta, C_center, n_pt_max_integrals)
c = c - Z * 2.d0 * real(C1 * I1 + C2 * I2) c = c - Z * 2.d0 * real(C1 * I1 + C2 * I2)
enddo enddo

34
src/ao_one_e_ints/one_e_kin_integrals_cgtos.irp.f
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@ -70,33 +70,31 @@
alpha = ao_expo_cgtos_ord_transp(n,j) alpha = ao_expo_cgtos_ord_transp(n,j)
alpha_inv = (1.d0, 0.d0) / alpha alpha_inv = (1.d0, 0.d0) / alpha
do m = 1, 3 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) A_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * alpha_inv * ao_expo_pw_ord_transp(m,n,j)
enddo enddo
phiA = ao_expo_phase_ord_transp(4,n,j) 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) KA2 = ao_expo_pw_ord_transp(4,n,j)
do l = 1, ao_prim_num(i) do l = 1, ao_prim_num(i)
beta = ao_expo_cgtos_ord_transp(l,i) beta = ao_expo_cgtos_ord_transp(l,i)
beta_inv = (1.d0, 0.d0) / beta beta_inv = (1.d0, 0.d0) / beta
do m = 1, 3 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) B_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * beta_inv * ao_expo_pw_ord_transp(m,l,i)
enddo enddo
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)
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 * (alpha_inv * KA2 + conjg(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)
call overlap_cgaussian_xyz(A_center, B_center, alpha, conjg(beta), power_A, power_B, & call overlap_cgaussian_xyz(A_center, conjg(B_center), alpha, conjg(beta), power_A, power_B, &
overlap_x0_2, overlap_y0_2, overlap_z0_2, overlap, dim1) overlap_x0_2, overlap_y0_2, overlap_z0_2, overlap, dim1)
! --- ! ---
@ -106,7 +104,7 @@
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_m2_1, overlap_y, overlap_z, overlap, dim1) overlap_m2_1, overlap_y, overlap_z, overlap, dim1)
call overlap_cgaussian_xyz(A_center, B_center, alpha, conjg(beta), power_A, power_B, & call overlap_cgaussian_xyz(A_center, conjg(B_center), alpha, conjg(beta), power_A, power_B, &
overlap_m2_2, overlap_y, overlap_z, overlap, dim1) overlap_m2_2, overlap_y, overlap_z, overlap, dim1)
else else
overlap_m2_1 = (0.d0, 0.d0) overlap_m2_1 = (0.d0, 0.d0)
@ -117,7 +115,7 @@
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_p2_1, overlap_y, overlap_z, overlap, dim1) overlap_p2_1, overlap_y, overlap_z, overlap, dim1)
call overlap_cgaussian_xyz(A_center, B_center, alpha, conjg(beta), power_A, power_B, & call overlap_cgaussian_xyz(A_center, conjg(B_center), alpha, conjg(beta), power_A, power_B, &
overlap_p2_2, overlap_y, overlap_z, overlap, dim1) overlap_p2_2, overlap_y, overlap_z, overlap, dim1)
power_A(1) = power_A(1) - 2 power_A(1) = power_A(1) - 2
@ -141,7 +139,7 @@
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_x, overlap_m2_1, overlap_y, overlap, dim1) overlap_x, overlap_m2_1, overlap_y, overlap, dim1)
call overlap_cgaussian_xyz(A_center, B_center, alpha, conjg(beta), power_A, power_B, & call overlap_cgaussian_xyz(A_center, conjg(B_center), alpha, conjg(beta), power_A, power_B, &
overlap_x, overlap_m2_2, overlap_y, overlap, dim1) overlap_x, overlap_m2_2, overlap_y, overlap, dim1)
else else
overlap_m2_1 = (0.d0, 0.d0) overlap_m2_1 = (0.d0, 0.d0)
@ -152,7 +150,7 @@
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_x, overlap_p2_1, overlap_y, overlap, dim1) overlap_x, overlap_p2_1, overlap_y, overlap, dim1)
call overlap_cgaussian_xyz(A_center, B_center, alpha, conjg(beta), power_A, power_B, & call overlap_cgaussian_xyz(A_center, conjg(B_center), alpha, conjg(beta), power_A, power_B, &
overlap_x, overlap_p2_2, overlap_y, overlap, dim1) overlap_x, overlap_p2_2, overlap_y, overlap, dim1)
power_A(2) = power_A(2) - 2 power_A(2) = power_A(2) - 2
@ -176,7 +174,7 @@
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_x, overlap_y, overlap_m2_1, overlap, dim1) overlap_x, overlap_y, overlap_m2_1, overlap, dim1)
call overlap_cgaussian_xyz(A_center, B_center, alpha, conjg(beta), power_A, power_B, & call overlap_cgaussian_xyz(A_center, conjg(B_center), alpha, conjg(beta), power_A, power_B, &
overlap_x, overlap_y, overlap_m2_2, overlap, dim1) overlap_x, overlap_y, overlap_m2_2, overlap, dim1)
else else
overlap_m2_1 = (0.d0, 0.d0) overlap_m2_1 = (0.d0, 0.d0)
@ -187,7 +185,7 @@
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_x, overlap_y, overlap_p2_1, overlap, dim1) overlap_x, overlap_y, overlap_p2_1, overlap, dim1)
call overlap_cgaussian_xyz(A_center, B_center, alpha, conjg(beta), power_A, power_B, & call overlap_cgaussian_xyz(A_center, conjg(B_center), alpha, conjg(beta), power_A, power_B, &
overlap_x, overlap_y, overlap_p2_2, overlap, dim1) overlap_x, overlap_y, overlap_p2_2, overlap, dim1)
power_A(3) = power_A(3) - 2 power_A(3) = power_A(3) - 2
@ -227,11 +225,12 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integrals_cgtos, (ao_num, ao_num)]
END_DOC END_DOC
implicit none implicit none
integer :: i, j integer :: i, j
!$OMP PARALLEL DO DEFAULT(NONE) & !$OMP PARALLEL DO DEFAULT(NONE) &
!$OMP PRIVATE(i, j) & !$OMP PRIVATE(i, j) &
!$OMP SHARED(ao_num, ao_kinetic_integrals_cgtos, ao_deriv2_cgtos_x, ao_deriv2_cgtos_y, ao_deriv2_cgtos_z) !$OMP SHARED(ao_num, ao_kinetic_integrals_cgtos, ao_deriv2_cgtos_x, ao_deriv2_cgtos_y, ao_deriv2_cgtos_z)
do j = 1, ao_num do j = 1, ao_num
do i = 1, ao_num do i = 1, ao_num
ao_kinetic_integrals_cgtos(i,j) = -0.5d0 * (ao_deriv2_cgtos_x(i,j) + & ao_kinetic_integrals_cgtos(i,j) = -0.5d0 * (ao_deriv2_cgtos_x(i,j) + &
@ -239,8 +238,9 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integrals_cgtos, (ao_num, ao_num)]
ao_deriv2_cgtos_z(i,j)) ao_deriv2_cgtos_z(i,j))
enddo enddo
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
END_PROVIDER END_PROVIDER
! --- ! ---

40
src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f
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@ -70,7 +70,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
I_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,p,i) I_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,p,i)
enddo enddo
phiI = ao_expo_phase_ord_transp(4,p,i) phiI = ao_expo_phase_ord_transp(4,p,i)
KI2 = ao_expo_pw_ord_transp(4,p,i) * ao_expo_pw_ord_transp(4,p,i) KI2 = ao_expo_pw_ord_transp(4,p,i)
do q = 1, ao_prim_num(j) do q = 1, ao_prim_num(j)
@ -81,7 +81,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
J_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,q,j) J_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,q,j)
enddo enddo
phiJ = ao_expo_phase_ord_transp(4,q,j) phiJ = ao_expo_phase_ord_transp(4,q,j)
KJ2 = ao_expo_pw_ord_transp(4,q,j) * ao_expo_pw_ord_transp(4,q,j) KJ2 = ao_expo_pw_ord_transp(4,q,j)
call give_explicit_cpoly_and_cgaussian(P1_new, P1_center, pp1, fact_p1, iorder_p1, & call give_explicit_cpoly_and_cgaussian(P1_new, P1_center, pp1, fact_p1, iorder_p1, &
expo1, expo2, I_power, J_power, I_center, J_center, dim1) expo1, expo2, I_power, J_power, I_center, J_center, dim1)
@ -100,7 +100,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo3_inv * ao_expo_pw_ord_transp(m,r,k) K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo3_inv * ao_expo_pw_ord_transp(m,r,k)
enddo enddo
phiK = ao_expo_phase_ord_transp(4,r,k) phiK = ao_expo_phase_ord_transp(4,r,k)
KK2 = ao_expo_pw_ord_transp(4,r,k) * ao_expo_pw_ord_transp(4,r,k) KK2 = ao_expo_pw_ord_transp(4,r,k)
do s = 1, ao_prim_num(l) do s = 1, ao_prim_num(l)
@ -111,7 +111,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo4_inv * ao_expo_pw_ord_transp(m,s,l) L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo4_inv * ao_expo_pw_ord_transp(m,s,l)
enddo enddo
phiL = ao_expo_phase_ord_transp(4,s,l) phiL = ao_expo_phase_ord_transp(4,s,l)
KL2 = ao_expo_pw_ord_transp(4,s,l) * ao_expo_pw_ord_transp(4,s,l) KL2 = ao_expo_pw_ord_transp(4,s,l)
call give_explicit_cpoly_and_cgaussian(Q1_new, Q1_center, qq1, fact_q1, iorder_q1, & call give_explicit_cpoly_and_cgaussian(Q1_new, Q1_center, qq1, fact_q1, iorder_q1, &
expo3, expo4, K_power, L_power, K_center, L_center, dim1) expo3, expo4, K_power, L_power, K_center, L_center, dim1)
@ -189,7 +189,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
I_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,p,i) I_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,p,i)
enddo enddo
phiI = ao_expo_phase_ord_transp(4,p,i) phiI = ao_expo_phase_ord_transp(4,p,i)
KI2 = ao_expo_pw_ord_transp(4,p,i) * ao_expo_pw_ord_transp(4,p,i) KI2 = ao_expo_pw_ord_transp(4,p,i)
do q = 1, ao_prim_num(j) do q = 1, ao_prim_num(j)
@ -200,7 +200,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
J_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,q,j) J_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,q,j)
enddo enddo
phiJ = ao_expo_phase_ord_transp(4,q,j) phiJ = ao_expo_phase_ord_transp(4,q,j)
KJ2 = ao_expo_pw_ord_transp(4,q,j) * ao_expo_pw_ord_transp(4,q,j) KJ2 = ao_expo_pw_ord_transp(4,q,j)
do r = 1, ao_prim_num(k) do r = 1, ao_prim_num(k)
@ -211,7 +211,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo3_inv * ao_expo_pw_ord_transp(m,r,k) K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo3_inv * ao_expo_pw_ord_transp(m,r,k)
enddo enddo
phiK = ao_expo_phase_ord_transp(4,r,k) phiK = ao_expo_phase_ord_transp(4,r,k)
KK2 = ao_expo_pw_ord_transp(4,r,k) * ao_expo_pw_ord_transp(4,r,k) KK2 = ao_expo_pw_ord_transp(4,r,k)
do s = 1, ao_prim_num(l) do s = 1, ao_prim_num(l)
@ -222,7 +222,7 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo4_inv * ao_expo_pw_ord_transp(m,s,l) L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo4_inv * ao_expo_pw_ord_transp(m,s,l)
enddo enddo
phiL = ao_expo_phase_ord_transp(4,s,l) phiL = ao_expo_phase_ord_transp(4,s,l)
KL2 = ao_expo_pw_ord_transp(4,s,l) * ao_expo_pw_ord_transp(4,s,l) KL2 = ao_expo_pw_ord_transp(4,s,l)
C1 = zexp((0.d0, 1.d0) * (-phiI - phiJ - phiK - phiL) & C1 = zexp((0.d0, 1.d0) * (-phiI - phiJ - phiK - phiL) &
- 0.25d0 * (expo1_inv * KI2 + expo2_inv * KJ2 + expo3_inv * KK2 + expo4_inv * KL2)) - 0.25d0 * (expo1_inv * KI2 + expo2_inv * KJ2 + expo3_inv * KK2 + expo4_inv * KL2))
@ -366,7 +366,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,r,k) K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,r,k)
enddo enddo
phiK = ao_expo_phase_ord_transp(4,r,k) phiK = ao_expo_phase_ord_transp(4,r,k)
KK2 = ao_expo_pw_ord_transp(4,r,k) * ao_expo_pw_ord_transp(4,r,k) KK2 = ao_expo_pw_ord_transp(4,r,k)
schwartz_kl(0,r) = 0.d0 schwartz_kl(0,r) = 0.d0
do s = 1, ao_prim_num(l) do s = 1, ao_prim_num(l)
@ -378,7 +378,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,s,l) L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,s,l)
enddo enddo
phiL = ao_expo_phase_ord_transp(4,s,l) phiL = ao_expo_phase_ord_transp(4,s,l)
KL2 = ao_expo_pw_ord_transp(4,s,l) * ao_expo_pw_ord_transp(4,s,l) KL2 = ao_expo_pw_ord_transp(4,s,l)
call give_explicit_cpoly_and_cgaussian(P1_new, P1_center, pp1, fact_p1, iorder_p1, & call give_explicit_cpoly_and_cgaussian(P1_new, P1_center, pp1, fact_p1, iorder_p1, &
expo1, expo2, K_power, L_power, K_center, L_center, dim1) expo1, expo2, K_power, L_power, K_center, L_center, dim1)
@ -452,7 +452,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
I_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,p,i) I_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,p,i)
enddo enddo
phiI = ao_expo_phase_ord_transp(4,p,i) phiI = ao_expo_phase_ord_transp(4,p,i)
KI2 = ao_expo_pw_ord_transp(4,p,i) * ao_expo_pw_ord_transp(4,p,i) KI2 = ao_expo_pw_ord_transp(4,p,i)
do q = 1, ao_prim_num(j) do q = 1, ao_prim_num(j)
@ -463,7 +463,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
J_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,q,j) J_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,q,j)
enddo enddo
phiJ = ao_expo_phase_ord_transp(4,q,j) phiJ = ao_expo_phase_ord_transp(4,q,j)
KJ2 = ao_expo_pw_ord_transp(4,q,j) * ao_expo_pw_ord_transp(4,q,j) KJ2 = ao_expo_pw_ord_transp(4,q,j)
call give_explicit_cpoly_and_cgaussian(P1_new, P1_center, pp1, fact_p1, iorder_p1, & call give_explicit_cpoly_and_cgaussian(P1_new, P1_center, pp1, fact_p1, iorder_p1, &
expo1, expo2, I_power, J_power, I_center, J_center, dim1) expo1, expo2, I_power, J_power, I_center, J_center, dim1)
@ -533,7 +533,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo3_inv * ao_expo_pw_ord_transp(m,r,k) K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo3_inv * ao_expo_pw_ord_transp(m,r,k)
enddo enddo
phiK = ao_expo_phase_ord_transp(4,r,k) phiK = ao_expo_phase_ord_transp(4,r,k)
KK2 = ao_expo_pw_ord_transp(4,r,k) * ao_expo_pw_ord_transp(4,r,k) KK2 = ao_expo_pw_ord_transp(4,r,k)
do s = 1, ao_prim_num(l) do s = 1, ao_prim_num(l)
if(schwartz_kl(s,r)*schwartz_ij < thr) cycle if(schwartz_kl(s,r)*schwartz_ij < thr) cycle
@ -545,7 +545,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo4_inv * ao_expo_pw_ord_transp(m,s,l) L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo4_inv * ao_expo_pw_ord_transp(m,s,l)
enddo enddo
phiL = ao_expo_phase_ord_transp(4,s,l) phiL = ao_expo_phase_ord_transp(4,s,l)
KL2 = ao_expo_pw_ord_transp(4,s,l) * ao_expo_pw_ord_transp(4,s,l) KL2 = ao_expo_pw_ord_transp(4,s,l)
call give_explicit_cpoly_and_cgaussian(Q1_new, Q1_center, qq1, fact_q1, iorder_q1, & call give_explicit_cpoly_and_cgaussian(Q1_new, Q1_center, qq1, fact_q1, iorder_q1, &
expo3, expo4, K_power, L_power, K_center, L_center, dim1) expo3, expo4, K_power, L_power, K_center, L_center, dim1)
@ -624,7 +624,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,r,k) K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,r,k)
enddo enddo
phiK = ao_expo_phase_ord_transp(4,r,k) phiK = ao_expo_phase_ord_transp(4,r,k)
KK2 = ao_expo_pw_ord_transp(4,r,k) * ao_expo_pw_ord_transp(4,r,k) KK2 = ao_expo_pw_ord_transp(4,r,k)
schwartz_kl(0,r) = 0.d0 schwartz_kl(0,r) = 0.d0
do s = 1, ao_prim_num(l) do s = 1, ao_prim_num(l)
@ -636,7 +636,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,s,l) L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,s,l)
enddo enddo
phiL = ao_expo_phase_ord_transp(4,s,l) phiL = ao_expo_phase_ord_transp(4,s,l)
KL2 = ao_expo_pw_ord_transp(4,s,l) * ao_expo_pw_ord_transp(4,s,l) KL2 = ao_expo_pw_ord_transp(4,s,l)
C1 = zexp(-(0.d0, 2.d0) * (phiK + phiL) - 0.5d0 * (expo1_inv * KK2 + expo2_inv * KL2)) C1 = zexp(-(0.d0, 2.d0) * (phiK + phiL) - 0.5d0 * (expo1_inv * KK2 + expo2_inv * KL2))
C2 = zexp(-(0.d0, 2.d0) * phiL - 0.5d0 * (real(expo1_inv) * KK2 + expo2_inv * KL2)) C2 = zexp(-(0.d0, 2.d0) * phiL - 0.5d0 * (real(expo1_inv) * KK2 + expo2_inv * KL2))
@ -708,7 +708,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
I_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,p,i) I_center(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo1_inv * ao_expo_pw_ord_transp(m,p,i)
enddo enddo
phiI = ao_expo_phase_ord_transp(4,p,i) phiI = ao_expo_phase_ord_transp(4,p,i)
KI2 = ao_expo_pw_ord_transp(4,p,i) * ao_expo_pw_ord_transp(4,p,i) KI2 = ao_expo_pw_ord_transp(4,p,i)
do q = 1, ao_prim_num(j) do q = 1, ao_prim_num(j)
@ -719,7 +719,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
J_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,q,j) J_center(m) = nucl_coord(jj,m) - (0.d0, 0.5d0) * expo2_inv * ao_expo_pw_ord_transp(m,q,j)
enddo enddo
phiJ = ao_expo_phase_ord_transp(4,q,j) phiJ = ao_expo_phase_ord_transp(4,q,j)
KJ2 = ao_expo_pw_ord_transp(4,q,j) * ao_expo_pw_ord_transp(4,q,j) KJ2 = ao_expo_pw_ord_transp(4,q,j)
C1 = zexp(-(0.d0, 2.d0) * (phiI + phiJ) - 0.5d0 * (expo1_inv * KI2 + expo2_inv * KJ2)) C1 = zexp(-(0.d0, 2.d0) * (phiI + phiJ) - 0.5d0 * (expo1_inv * KI2 + expo2_inv * KJ2))
C2 = zexp(-(0.d0, 2.d0) * phiJ - 0.5d0 * (real(expo1_inv) * KI2 + expo2_inv * KJ2)) C2 = zexp(-(0.d0, 2.d0) * phiJ - 0.5d0 * (real(expo1_inv) * KI2 + expo2_inv * KJ2))
@ -788,7 +788,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo3_inv * ao_expo_pw_ord_transp(m,r,k) K_center(m) = nucl_coord(kk,m) - (0.d0, 0.5d0) * expo3_inv * ao_expo_pw_ord_transp(m,r,k)
enddo enddo
phiK = ao_expo_phase_ord_transp(4,r,k) phiK = ao_expo_phase_ord_transp(4,r,k)
KK2 = ao_expo_pw_ord_transp(4,r,k) * ao_expo_pw_ord_transp(4,r,k) KK2 = ao_expo_pw_ord_transp(4,r,k)
do s = 1, ao_prim_num(l) do s = 1, ao_prim_num(l)
if(schwartz_kl(s,r)*schwartz_ij < thr) cycle if(schwartz_kl(s,r)*schwartz_ij < thr) cycle
@ -800,7 +800,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo4_inv * ao_expo_pw_ord_transp(m,s,l) L_center(m) = nucl_coord(ll,m) - (0.d0, 0.5d0) * expo4_inv * ao_expo_pw_ord_transp(m,s,l)
enddo enddo
phiL = ao_expo_phase_ord_transp(4,s,l) phiL = ao_expo_phase_ord_transp(4,s,l)
KL2 = ao_expo_pw_ord_transp(4,s,l) * ao_expo_pw_ord_transp(4,s,l) KL2 = ao_expo_pw_ord_transp(4,s,l)
C1 = zexp((0.d0, 1.d0) * (-phiI - phiJ - phiK - phiL) & C1 = zexp((0.d0, 1.d0) * (-phiI - phiJ - phiK - phiL) &
- 0.25d0 * (expo1_inv * KI2 + expo2_inv * KJ2 + expo3_inv * KK2 + expo4_inv * KL2)) - 0.25d0 * (expo1_inv * KI2 + expo2_inv * KJ2 + expo3_inv * KK2 + expo4_inv * KL2))

8
src/utils/cgtos_one_e.irp.f
View File

@ -42,12 +42,12 @@ complex*16 function overlap_cgaussian_x(A_center, B_center, alpha, beta, power_A
overlap_cgaussian_x *= fact_p overlap_cgaussian_x *= fact_p
end function overlap_cgaussian_x end
! --- ! ---
subroutine overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B & subroutine overlap_cgaussian_xyz(A_center, B_center, alpha, beta, power_A, power_B, &
, overlap_x, overlap_y, overlap_z, overlap, dim ) overlap_x, overlap_y, overlap_z, overlap, dim )
BEGIN_DOC BEGIN_DOC
! !
@ -113,7 +113,7 @@ subroutine overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, powe
overlap = overlap_x * overlap_y * overlap_z overlap = overlap_x * overlap_y * overlap_z
end subroutine overlap_cgaussian_xyz end
! --- ! ---