mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-03 10:05:57 +01:00
Tests OK again.
This commit is contained in:
parent
ff2a0330d7
commit
c910257927
1
plugins/CISD/.gitignore
vendored
1
plugins/CISD/.gitignore
vendored
@ -20,7 +20,6 @@ Pseudo
|
||||
Selectors_full
|
||||
SingleRefMethod
|
||||
Utils
|
||||
cisd
|
||||
cisd_lapack
|
||||
ezfio_interface.irp.f
|
||||
irpf90.make
|
||||
|
||||
1
plugins/CISD_selected/.gitignore
vendored
1
plugins/CISD_selected/.gitignore
vendored
@ -23,7 +23,6 @@ Pseudo
|
||||
Selectors_full
|
||||
SingleRefMethod
|
||||
Utils
|
||||
cisd_selection
|
||||
ezfio_interface.irp.f
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
|
||||
@ -113,7 +113,7 @@ Documentation
|
||||
Save to disk the $ao integrals
|
||||
|
||||
|
||||
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L661>`_
|
||||
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L652>`_
|
||||
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
|
||||
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
|
||||
primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
|
||||
@ -176,37 +176,37 @@ Documentation
|
||||
Return the number of elements in the MO map
|
||||
|
||||
|
||||
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L859>`_
|
||||
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L850>`_
|
||||
subroutine that returns the explicit polynom in term of the "t"
|
||||
variable of the following polynomw :
|
||||
I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
|
||||
|
||||
|
||||
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L780>`_
|
||||
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L771>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L922>`_
|
||||
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L913>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1042>`_
|
||||
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1033>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1096>`_
|
||||
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1087>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L956>`_
|
||||
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L947>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L815>`_
|
||||
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L806>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1158>`_
|
||||
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1149>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
@ -218,7 +218,7 @@ Documentation
|
||||
Create new entry into MO map, or accumulate in an existing entry
|
||||
|
||||
|
||||
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L706>`_
|
||||
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L697>`_
|
||||
calculate the integral of the polynom ::
|
||||
I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
|
||||
between ( 0 ; 1)
|
||||
@ -292,7 +292,7 @@ Documentation
|
||||
Aligned n_pt_max_integrals
|
||||
|
||||
|
||||
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L845>`_
|
||||
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L836>`_
|
||||
Returns the upper boundary of the degree of the polynomial involved in the
|
||||
bielctronic integral :
|
||||
Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
|
||||
|
||||
@ -28,7 +28,7 @@ double precision function ao_bielec_integral(i,j,k,l)
|
||||
num_l = ao_nucl(l)
|
||||
ao_bielec_integral = 0.d0
|
||||
|
||||
! if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
|
||||
if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
|
||||
do p = 1, 3
|
||||
I_power(p) = ao_power(i,p)
|
||||
J_power(p) = ao_power(j,p)
|
||||
@ -71,36 +71,36 @@ double precision function ao_bielec_integral(i,j,k,l)
|
||||
enddo ! q
|
||||
enddo ! p
|
||||
|
||||
! else
|
||||
!
|
||||
! do p = 1, 3
|
||||
! I_power(p) = ao_power(i,p)
|
||||
! J_power(p) = ao_power(j,p)
|
||||
! K_power(p) = ao_power(k,p)
|
||||
! L_power(p) = ao_power(l,p)
|
||||
! enddo
|
||||
! double precision :: ERI
|
||||
!
|
||||
! do p = 1, ao_prim_num(i)
|
||||
! coef1 = ao_coef_normalized_ordered_transp(p,i)
|
||||
! do q = 1, ao_prim_num(j)
|
||||
! coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
|
||||
! do r = 1, ao_prim_num(k)
|
||||
! coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
|
||||
! do s = 1, ao_prim_num(l)
|
||||
! coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
|
||||
! integral = ERI( &
|
||||
! ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),&
|
||||
! I_power(1),J_power(1),K_power(1),L_power(1), &
|
||||
! I_power(2),J_power(2),K_power(2),L_power(2), &
|
||||
! I_power(3),J_power(3),K_power(3),L_power(3))
|
||||
! ao_bielec_integral += coef4 * integral
|
||||
! enddo ! s
|
||||
! enddo ! r
|
||||
! enddo ! q
|
||||
! enddo ! p
|
||||
!
|
||||
! endif
|
||||
else
|
||||
|
||||
do p = 1, 3
|
||||
I_power(p) = ao_power(i,p)
|
||||
J_power(p) = ao_power(j,p)
|
||||
K_power(p) = ao_power(k,p)
|
||||
L_power(p) = ao_power(l,p)
|
||||
enddo
|
||||
double precision :: ERI
|
||||
|
||||
do p = 1, ao_prim_num(i)
|
||||
coef1 = ao_coef_normalized_ordered_transp(p,i)
|
||||
do q = 1, ao_prim_num(j)
|
||||
coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
|
||||
do r = 1, ao_prim_num(k)
|
||||
coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
|
||||
do s = 1, ao_prim_num(l)
|
||||
coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
|
||||
integral = ERI( &
|
||||
ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),&
|
||||
I_power(1),J_power(1),K_power(1),L_power(1), &
|
||||
I_power(2),J_power(2),K_power(2),L_power(2), &
|
||||
I_power(3),J_power(3),K_power(3),L_power(3))
|
||||
ao_bielec_integral += coef4 * integral
|
||||
enddo ! s
|
||||
enddo ! r
|
||||
enddo ! q
|
||||
enddo ! p
|
||||
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
@ -643,16 +643,7 @@ double precision function general_primitive_integral(dim, &
|
||||
!DEC$ FORCEINLINE
|
||||
call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out)
|
||||
double precision :: rint_sum
|
||||
if (dist /= 0.d0) then
|
||||
double precision :: rho_mu, const_mu
|
||||
rho_mu = 1.d0/( 1.d0/rho + 4.d0 )
|
||||
const_mu = dist * rho_mu
|
||||
accu = accu + dsqrt(const_mu/const) * rint_sum(n_pt_out,const_mu,d1)
|
||||
! print *, const_mu, const, accu
|
||||
! pause
|
||||
else
|
||||
accu = accu + rint_sum(n_pt_out,const,d1)
|
||||
endif
|
||||
|
||||
general_primitive_integral = fact_p * fact_q * accu *pi_5_2*p_inv*q_inv/dsqrt(p+q)
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user