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added primitive-normalizat of cGTOs
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This commit is contained in:
Abdallah Ammar 2024-10-15 18:32:01 +02:00
parent 87ca169dcd
commit 53564e88eb
5 changed files with 67 additions and 44 deletions
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4
src/ao_basis/EZFIO.cfg
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@ -82,12 +82,12 @@ interface: ezfio, provider
[ao_expo_pw]
type: double precision
doc: plane wave part for each primitive GTOs |AO|
size: (3,ao_basis.ao_num,ao_basis.ao_prim_num_max)
size: (4,ao_basis.ao_num,ao_basis.ao_prim_num_max)
interface: ezfio, provider
[ao_expo_phase]
type: double precision
doc: phase shift for each primitive GTOs |AO|
size: (3,ao_basis.ao_num,ao_basis.ao_prim_num_max)
size: (4,ao_basis.ao_num,ao_basis.ao_prim_num_max)
interface: ezfio, provider

61
src/ao_one_e_ints/aos_cgtos.irp.f
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@ -47,10 +47,12 @@ BEGIN_PROVIDER [double precision, ao_coef_norm_cgtos, (ao_num, ao_prim_num_max)]
implicit none
integer :: i, j, powA(3), nz
integer :: i, j, ii, m, powA(3), nz
double precision :: norm
complex*16 :: overlap_x, overlap_y, overlap_z, C_A(3)
complex*16 :: integ1, integ2, expo
double precision :: kA2, phiA
complex*16 :: expo, expo_inv, C_A(3)
complex*16 :: overlap_x, overlap_y, overlap_z
complex*16 :: integ1, integ2, C1, C2
nz = 100
@ -62,22 +64,31 @@ BEGIN_PROVIDER [double precision, ao_coef_norm_cgtos, (ao_num, ao_prim_num_max)]
do i = 1, ao_num
ii = ao_nucl(i)
powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
! TODO
! Normalization of the primitives
if(primitives_normalized) then
do j = 1, ao_prim_num(i)
expo = ao_expo(i,j) + (0.d0, 1.d0) * ao_expo_im_cgtos(i,j)
expo_inv = (1.d0, 0.d0) / expo
do m = 1, 3
C_A(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo_inv * ao_expo_pw(m,i,j)
enddo
phiA = ao_expo_phase(4,i,j)
KA2 = ao_expo_pw(4,i,j)
C1 = zexp(-(0.d0, 2.d0) * phiA - 0.5d0 * expo_inv * KA2)
C2 = zexp(-(0.5d0, 0.d0) * real(expo_inv) * KA2)
call overlap_cgaussian_xyz(C_A, C_A, expo, expo, powA, powA, overlap_x, overlap_y, overlap_z, integ1, nz)
call overlap_cgaussian_xyz(C_A, C_A, conjg(expo), expo, powA, powA, overlap_x, overlap_y, overlap_z, integ2, nz)
call overlap_cgaussian_xyz(conjg(C_A), C_A, conjg(expo), expo, powA, powA, overlap_x, overlap_y, overlap_z, integ2, nz)
norm = 2.d0 * real(integ1 + integ2)
norm = 2.d0 * real(C1 * integ1 + C2 * integ2)
ao_coef_norm_cgtos(i,j) = ao_coef(i,j) / dsqrt(norm)
enddo
@ -98,14 +109,14 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, ao_coef_norm_cgtos_ord, (ao_num, ao_prim_num_max)]
&BEGIN_PROVIDER [complex*16 , ao_expo_cgtos_ord, (ao_num, ao_prim_num_max)]
&BEGIN_PROVIDER [double precision, ao_expo_pw_ord, (3, ao_num, ao_prim_num_max)]
&BEGIN_PROVIDER [double precision, ao_expo_phase_ord, (3, ao_num, ao_prim_num_max)]
&BEGIN_PROVIDER [double precision, ao_expo_pw_ord, (4, ao_num, ao_prim_num_max)]
&BEGIN_PROVIDER [double precision, ao_expo_phase_ord, (4, ao_num, ao_prim_num_max)]
implicit none
integer :: i, j
integer :: i, j, m
integer :: iorder(ao_prim_num_max)
double precision :: d(ao_prim_num_max,9)
double precision :: d(ao_prim_num_max,11)
d = 0.d0
@ -116,28 +127,26 @@ END_PROVIDER
d(j,1) = ao_expo(i,j)
d(j,2) = ao_coef_norm_cgtos(i,j)
d(j,3) = ao_expo_im_cgtos(i,j)
d(j,4) = ao_expo_pw(1,i,j)
d(j,5) = ao_expo_pw(2,i,j)
d(j,6) = ao_expo_pw(3,i,j)
d(j,7) = ao_expo_phase(1,i,j)
d(j,8) = ao_expo_phase(2,i,j)
d(j,9) = ao_expo_phase(3,i,j)
do m = 1, 4
d(j,3+m) = ao_expo_pw(m,i,j)
d(j,7+m) = ao_expo_phase(m,i,j)
enddo
enddo
call dsort(d(1,1), iorder, ao_prim_num(i))
do j = 2, 9
do j = 2, 11
call dset_order(d(1,j), iorder, ao_prim_num(i))
enddo
do j = 1, ao_prim_num(i)
ao_expo_cgtos_ord (i,j) = d(j,1) + (0.d0, 1.d0) * d(j,3)
ao_coef_norm_cgtos_ord(i,j) = d(j,2)
ao_expo_pw_ord(i,j,1) = d(j,4)
ao_expo_pw_ord(i,j,2) = d(j,5)
ao_expo_pw_ord(i,j,3) = d(j,6)
ao_expo_phase_ord(i,j,1) = d(j,7)
ao_expo_phase_ord(i,j,2) = d(j,8)
ao_expo_phase_ord(i,j,3) = d(j,9)
do m = 1, 4
ao_expo_pw_ord(m,i,j) = d(j,3+m)
ao_expo_phase_ord(m,i,j) = d(j,7+m)
enddo
enddo
enddo
@ -154,8 +163,10 @@ END_PROVIDER
integer :: i, j, m, n, l, ii, jj, dim1, power_A(3), power_B(3)
double precision :: c, overlap, overlap_x, overlap_y, overlap_z
complex*16 :: alpha, alpha_inv, A_center(3), KA2(3), phiA(3)
complex*16 :: beta, beta_inv, B_center(3), KB2(3), phiB(3)
double precision :: KA2(3), phiA(3)
double precision :: KB2(3), phiB(3)
complex*16 :: alpha, alpha_inv, A_center(3)
complex*16 :: beta, beta_inv, B_center(3)
complex*16 :: C1(1:4), C2(1:4)
complex*16 :: overlap1, overlap_x1, overlap_y1, overlap_z1
complex*16 :: overlap2, overlap_x2, overlap_y2, overlap_z2

6
src/ao_one_e_ints/one_e_coul_integrals_cgtos.irp.f
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@ -15,8 +15,10 @@ BEGIN_PROVIDER [double precision, ao_integrals_n_e_cgtos, (ao_num, ao_num)]
integer :: power_A(3), power_B(3)
integer :: i, j, k, l, m, n, ii, jj
double precision :: c, Z, C_center(3)
complex*16 :: alpha, alpha_inv, A_center(3), phiA, KA2
complex*16 :: beta, beta_inv, B_center(3), phiB, KB2
double precision :: phiA, KA2
double precision :: phiB, KB2
complex*16 :: alpha, alpha_inv, A_center(3)
complex*16 :: beta, beta_inv, B_center(3)
complex*16 :: C1, C2, I1, I2
complex*16 :: NAI_pol_mult_cgtos

6
src/ao_one_e_ints/one_e_kin_integrals_cgtos.irp.f
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@ -8,8 +8,10 @@
implicit none
integer :: i, j, m, n, l, ii, jj, dim1, power_A(3), power_B(3)
double precision :: c, deriv_tmp
complex*16 :: alpha, alpha_inv, A_center(3), KA2, phiA, C1
complex*16 :: beta, beta_inv, B_center(3), KB2, phiB, C2
double precision :: KA2, phiA
double precision :: KB2, phiB
complex*16 :: alpha, alpha_inv, A_center(3), C1
complex*16 :: beta, beta_inv, B_center(3), 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

32
src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f
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@ -17,10 +17,14 @@ double precision function ao_two_e_integral_cgtos(i, j, k, l)
integer :: ii, jj, kk, ll, dim1, I_power(3), J_power(3), K_power(3), L_power(3)
integer :: iorder_p1(3), iorder_p2(3), iorder_q1(3), iorder_q2(3)
double precision :: coef1, coef2, coef3, coef4
complex*16 :: expo1, expo1_inv, I_center(3), KI2, phiI
complex*16 :: expo2, expo2_inv, J_center(3), KJ2, phiJ
complex*16 :: expo3, expo3_inv, K_center(3), KK2, phiK
complex*16 :: expo4, expo4_inv, L_center(3), KL2, phiL
double precision :: KI2, phiI
double precision :: KJ2, phiJ
double precision :: KK2, phiK
double precision :: KL2, phiL
complex*16 :: expo1, expo1_inv, I_center(3)
complex*16 :: expo2, expo2_inv, J_center(3)
complex*16 :: expo3, expo3_inv, K_center(3)
complex*16 :: expo4, expo4_inv, L_center(3)
complex*16 :: P1_new(0:max_dim,3), P1_center(3), fact_p1, pp1, p1_inv
complex*16 :: P2_new(0:max_dim,3), P2_center(3), fact_p2, pp2, p2_inv
complex*16 :: Q1_new(0:max_dim,3), Q1_center(3), fact_q1, qq1, q1_inv
@ -313,10 +317,14 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
integer :: ii, jj, kk, ll, dim1, I_power(3), J_power(3), K_power(3), L_power(3)
integer :: iorder_p1(3), iorder_p2(3), iorder_q1(3), iorder_q2(3)
double precision :: coef1, coef2, coef3, coef4
complex*16 :: expo1, expo1_inv, I_center(3), KI2, phiI
complex*16 :: expo2, expo2_inv, J_center(3), KJ2, phiJ
complex*16 :: expo3, expo3_inv, K_center(3), KK2, phiK
complex*16 :: expo4, expo4_inv, L_center(3), KL2, phiL
double precision :: KI2, phiI
double precision :: KJ2, phiJ
double precision :: KK2, phiK
double precision :: KL2, phiL
complex*16 :: expo1, expo1_inv, I_center(3)
complex*16 :: expo2, expo2_inv, J_center(3)
complex*16 :: expo3, expo3_inv, K_center(3)
complex*16 :: expo4, expo4_inv, L_center(3)
complex*16 :: P1_new(0:max_dim,3), P1_center(3), fact_p1, pp1, p1_inv
complex*16 :: P2_new(0:max_dim,3), P2_center(3), fact_p2, pp2, p2_inv
complex*16 :: Q1_new(0:max_dim,3), Q1_center(3), fact_q1, qq1, q1_inv
@ -393,7 +401,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
!C3 = C2
C4 = zexp((0.d0, 2.d0) * (phiK - phiL) - 0.5d0 * (conjg(expo1_inv) * KK2 + expo2_inv * KL2))
C5 = zexp(-(0.d0, 2.d0) * phiK - 0.5d0 * (expo1_inv * KK2 + real(expo2_inv) * KL2))
C6 = zexp(-0.5d0 * (real(expo1_inv) * KK2 + real(expo2_inv) * KL2))
C6 = zexp(-(0.5d0, 0.d0) * (real(expo1_inv) * KK2 + real(expo2_inv) * KL2))
!C7 = C6
!C8 = conjg(C5)
@ -478,7 +486,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
!C3 = C2
C4 = zexp((0.d0, 2.d0) * (phiI - phiJ) - 0.5d0 * (conjg(expo1_inv) * KI2 + expo2_inv * KJ2))
C5 = zexp(-(0.d0, 2.d0) * phiI - 0.5d0 * (expo1_inv * KI2 + real(expo2_inv) * KJ2))
C6 = zexp(-0.5d0 * (real(expo1_inv) * KI2 + real(expo2_inv) * KJ2))
C6 = zexp(-(0.5d0, 0.d0) * (real(expo1_inv) * KI2 + real(expo2_inv) * KJ2))
!C7 = C6
!C8 = conjg(C5)
@ -643,7 +651,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
!C3 = C2
C4 = zexp((0.d0, 2.d0) * (phiK - phiL) - 0.5d0 * (conjg(expo1_inv) * KK2 + expo2_inv * KL2))
C5 = zexp(-(0.d0, 2.d0) * phiK - 0.5d0 * (expo1_inv * KK2 + real(expo2_inv) * KL2))
C6 = zexp(-0.5d0 * (real(expo1_inv) * KK2 + real(expo2_inv) * KL2))
C6 = zexp(-(0.5d0, 0.d0) * (real(expo1_inv) * KK2 + real(expo2_inv) * KL2))
!C7 = C6
!C8 = conjg(C5)
@ -726,7 +734,7 @@ double precision function ao_2e_cgtos_schwartz_accel(i, j, k, l)
!C3 = C2
C4 = zexp((0.d0, 2.d0) * (phiI - phiJ) - 0.5d0 * (conjg(expo1_inv) * KI2 + expo2_inv * KJ2))
C5 = zexp(-(0.d0, 2.d0) * phiI - 0.5d0 * (expo1_inv * KI2 + real(expo2_inv) * KJ2))
C6 = zexp(-0.5d0 * (real(expo1_inv) * KI2 + real(expo2_inv) * KJ2))
C6 = zexp(-(0.5d0, 0.d0) * (real(expo1_inv) * KI2 + real(expo2_inv) * KJ2))
!C7 = C6
!C8 = conjg(C5)