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Fixed AO normalization problem
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4c69fa2010
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1a12e7f308
@ -57,13 +57,13 @@ default: false
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[ao_normalized]
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type: logical
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doc: Use normalized basis functions
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doc: Normalize the atomic orbitals
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interface: ezfio, provider
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default: true
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default: false
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[primitives_normalized]
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type: logical
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doc: Use normalized primitive functions
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doc: Normalize the primitive basis functions
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interface: ezfio, provider
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default: true
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@ -63,15 +63,14 @@ END_PROVIDER
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! Coefficients including the |AO| normalization
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END_DOC
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do i=1,ao_num
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l = ao_shell(i)
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ao_coef_normalized(i,:) = shell_coef(l,:) * shell_normalization_factor(l)
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end do
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double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
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integer :: l, powA(3), nz
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integer :: l, powA(3)
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integer, parameter :: nz=100
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integer :: i,j,k
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nz=100
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ao_coef_normalized(:,:) = ao_coef(:,:)
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C_A = 0.d0
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do i=1,ao_num
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@ -80,7 +79,7 @@ END_PROVIDER
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powA(2) = ao_power(i,2)
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powA(3) = ao_power(i,3)
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! Normalization of the primitives
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! GAMESS-type normalization of the primitives
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if (primitives_normalized) then
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do j=1,ao_prim_num(i)
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call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), &
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@ -91,6 +90,7 @@ END_PROVIDER
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! Normalization of the contracted basis functions
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if (ao_normalized) then
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norm = 0.d0
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l = ao_shell(i)
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do j=1,ao_prim_num(i)
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do k=1,ao_prim_num(i)
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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)
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@ -98,6 +98,7 @@ END_PROVIDER
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enddo
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enddo
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ao_coef_normalization_factor(i) = 1.d0/dsqrt(norm)
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ao_coef_normalized(i,:) *= ao_coef_normalization_factor(i)
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else
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ao_coef_normalization_factor(i) = 1.d0
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endif
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@ -18,6 +18,8 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
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double precision :: A_center(3),B_center(3),C_center(3)
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double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
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ao_integrals_n_e = 0.d0
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if (read_ao_integrals_n_e) then
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call ezfio_get_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e)
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@ -36,8 +38,6 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
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else
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ao_integrals_n_e = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
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@ -1950,26 +1950,26 @@ xq(17)=-3.34785456738322
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xq(18)=-3.94476404011563
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xq(19)=-4.60368244955074
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xq(20)=-5.38748089001123
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wq(1)= 2.229393645534151E-013
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wq(2)= 4.399340992273176E-010
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wq(3)= 1.086069370769280E-007
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wq(4)= 7.802556478532063E-006
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wq(5)= 2.283386360163528E-004
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wq(6)= 3.243773342237853E-003
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wq(7)= 2.481052088746362E-002
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wq(1)= 2.229393645534151D-013
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wq(2)= 4.399340992273176D-010
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wq(3)= 1.086069370769280D-007
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wq(4)= 7.802556478532063D-006
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wq(5)= 2.283386360163528D-004
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wq(6)= 3.243773342237853D-003
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wq(7)= 2.481052088746362D-002
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wq(8)= 0.109017206020022
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wq(9)= 0.286675505362834
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wq(10)= 0.462243669600610
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wq(11)= 0.462243669600610
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wq(12)= 0.286675505362834
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wq(13)= 0.109017206020022
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wq(14)= 2.481052088746362E-002
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wq(15)= 3.243773342237853E-003
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wq(16)= 2.283386360163528E-004
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wq(17)= 7.802556478532063E-006
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wq(18)= 1.086069370769280E-007
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wq(19)= 4.399340992273176E-010
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wq(20)= 2.229393645534151E-013
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wq(14)= 2.481052088746362D-002
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wq(15)= 3.243773342237853D-003
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wq(16)= 2.283386360163528D-004
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wq(17)= 7.802556478532063D-006
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wq(18)= 1.086069370769280D-007
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wq(19)= 4.399340992273176D-010
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wq(20)= 2.229393645534151D-013
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npts=20
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! call gauher(xq,wq,npts)
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