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Working libint

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This commit is contained in:
TApplencourt 2016-03-07 17:28:07 +01:00
parent f20e735a18
commit 9f298cf670
3 changed files with 53 additions and 17 deletions
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18
plugins/Hartree_Fock/debug_libinit.irp.f
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@ -80,10 +80,11 @@
!Compute the norm
double precision:: coef1, coef2, coef3, coef4, norm
coef1 = ao_coef_normalization_factor(bf1)
coef2 = ao_coef_normalization_factor(bf2)
coef3 = ao_coef_normalization_factor(bf3)
coef4 = ao_coef_normalization_factor(bf4)
coef1 = ao_coef_normalization_libint_factor(bf1)
coef2 = ao_coef_normalization_libint_factor(bf2)
coef3 = ao_coef_normalization_libint_factor(bf3)
coef4 = ao_coef_normalization_libint_factor(bf4)
norm = coef1*coef2*coef3*coef4
double precision:: libint, ref
@ -95,9 +96,14 @@
! ref = ao_bielec_integral(bf1,bf2,bf3,bf4)
!
! if ( (ABS(ABS(ref) - ABS(libint)).GE.1e-6) ) THEN
!
! print*, bf1,bf2,bf3,bf4
! print*, ref
! print*, libint
! print*,"r", ref
! print*,"l", libint
! print*,"r/l", ref/libint
! print*,"l/r", libint/ref
! print*,"n", norm
!
! call exit(1)
! end if

43
src/AO_Basis/aos.irp.f
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@ -25,7 +25,7 @@ END_PROVIDER
BEGIN_DOC
! Coefficients including the AO normalization
END_DOC
double precision :: norm, norm2,overlap_x,overlap_y,overlap_z,C_A(3), c
double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
integer :: l, powA(3), nz
integer :: i,j,k
nz=100
@ -34,9 +34,11 @@ END_PROVIDER
C_A(3) = 0.d0
ao_coef_normalized = 0.d0
do i=1,ao_num
powA(1) = ao_l(i)
powA(2) = 0
powA(3) = 0
powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
do j=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
@ -57,6 +59,39 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_normalization_libint_factor, (ao_num) ]
implicit none
BEGIN_DOC
! Coefficients including the AO normalization
END_DOC
double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
integer :: l, powA(3), nz
integer :: i,j,k
nz=100
C_A(1) = 0.d0
C_A(2) = 0.d0
C_A(3) = 0.d0
do i=1,ao_num
powA(1) = ao_l(i)
powA(2) = 0
powA(3) = 0
! Normalization of the contracted basis functions
norm = 0.d0
do j=1,ao_prim_num(i)
do k=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
enddo
enddo
ao_coef_normalization_libint_factor(i) = ao_coef_normalization_factor(i) * sqrt(norm)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num_align,ao_prim_num_max) ]
&BEGIN_PROVIDER [ double precision, ao_expo_ordered, (ao_num_align,ao_prim_num_max) ]
implicit none

5
src/Integrals_Bielec/ao_bi_integrals.irp.f
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@ -5,11 +5,6 @@ double precision function ao_bielec_integral(i,j,k,l)
! i(r1) j(r1) 1/r12 k(r2) l(r2)
END_DOC
! use libint_module
! call init_libint(trim(ezfio_filename)//char(0))
! ao_bielec_integral = ao_bielec_integral_libint(i,j,k,l)
! return
integer,intent(in) :: i,j,k,l
integer :: p,q,r,s
double precision :: I_center(3),J_center(3),K_center(3),L_center(3)