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Fixed AO normalization problem

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This commit is contained in:
Anthony Scemama 2023-01-09 10:51:12 +01:00
parent 4c69fa2010
commit 1a12e7f308
4 changed files with 27 additions and 26 deletions
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6
src/ao_basis/EZFIO.cfg
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@ -57,13 +57,13 @@ default: false
[ao_normalized] [ao_normalized]
type: logical type: logical
doc: Use normalized basis functions doc: Normalize the atomic orbitals
interface: ezfio, provider interface: ezfio, provider
default: true default: false
[primitives_normalized] [primitives_normalized]
type: logical type: logical
doc: Use normalized primitive functions doc: Normalize the primitive basis functions
interface: ezfio, provider interface: ezfio, provider
default: true default: true

15
src/ao_basis/aos.irp.f
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@ -63,15 +63,14 @@ END_PROVIDER
! Coefficients including the |AO| normalization ! Coefficients including the |AO| normalization
END_DOC END_DOC
do i=1,ao_num
l = ao_shell(i)
ao_coef_normalized(i,:) = shell_coef(l,:) * shell_normalization_factor(l)
end do
double precision :: norm,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 :: l, powA(3)
integer, parameter :: nz=100
integer :: i,j,k integer :: i,j,k
nz=100
ao_coef_normalized(:,:) = ao_coef(:,:)
C_A = 0.d0 C_A = 0.d0
do i=1,ao_num do i=1,ao_num
@ -80,7 +79,7 @@ END_PROVIDER
powA(2) = ao_power(i,2) powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3) powA(3) = ao_power(i,3)
! Normalization of the primitives ! GAMESS-type normalization of the primitives
if (primitives_normalized) then if (primitives_normalized) then
do j=1,ao_prim_num(i) do j=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), & call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), &
@ -91,6 +90,7 @@ END_PROVIDER
! Normalization of the contracted basis functions ! Normalization of the contracted basis functions
if (ao_normalized) then if (ao_normalized) then
norm = 0.d0 norm = 0.d0
l = ao_shell(i)
do j=1,ao_prim_num(i) do j=1,ao_prim_num(i)
do k=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) 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)
@ -98,6 +98,7 @@ END_PROVIDER
enddo enddo
enddo enddo
ao_coef_normalization_factor(i) = 1.d0/dsqrt(norm) ao_coef_normalization_factor(i) = 1.d0/dsqrt(norm)
ao_coef_normalized(i,:) *= ao_coef_normalization_factor(i)
else else
ao_coef_normalization_factor(i) = 1.d0 ao_coef_normalization_factor(i) = 1.d0
endif endif

4
src/ao_one_e_ints/pot_ao_ints.irp.f
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@ -18,6 +18,8 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
double precision :: A_center(3),B_center(3),C_center(3) double precision :: A_center(3),B_center(3),C_center(3)
double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
ao_integrals_n_e = 0.d0
if (read_ao_integrals_n_e) then if (read_ao_integrals_n_e) then
call ezfio_get_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e) call ezfio_get_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e)
@ -36,8 +38,6 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
else else
ao_integrals_n_e = 0.d0
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,& !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&

28
src/ao_one_e_ints/pseudopot.f90
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@ -1950,26 +1950,26 @@ xq(17)=-3.34785456738322
xq(18)=-3.94476404011563 xq(18)=-3.94476404011563
xq(19)=-4.60368244955074 xq(19)=-4.60368244955074
xq(20)=-5.38748089001123 xq(20)=-5.38748089001123
wq(1)= 2.229393645534151E-013 wq(1)= 2.229393645534151D-013
wq(2)= 4.399340992273176E-010 wq(2)= 4.399340992273176D-010
wq(3)= 1.086069370769280E-007 wq(3)= 1.086069370769280D-007
wq(4)= 7.802556478532063E-006 wq(4)= 7.802556478532063D-006
wq(5)= 2.283386360163528E-004 wq(5)= 2.283386360163528D-004
wq(6)= 3.243773342237853E-003 wq(6)= 3.243773342237853D-003
wq(7)= 2.481052088746362E-002 wq(7)= 2.481052088746362D-002
wq(8)= 0.109017206020022 wq(8)= 0.109017206020022
wq(9)= 0.286675505362834 wq(9)= 0.286675505362834
wq(10)= 0.462243669600610 wq(10)= 0.462243669600610
wq(11)= 0.462243669600610 wq(11)= 0.462243669600610
wq(12)= 0.286675505362834 wq(12)= 0.286675505362834
wq(13)= 0.109017206020022 wq(13)= 0.109017206020022
wq(14)= 2.481052088746362E-002 wq(14)= 2.481052088746362D-002
wq(15)= 3.243773342237853E-003 wq(15)= 3.243773342237853D-003
wq(16)= 2.283386360163528E-004 wq(16)= 2.283386360163528D-004
wq(17)= 7.802556478532063E-006 wq(17)= 7.802556478532063D-006
wq(18)= 1.086069370769280E-007 wq(18)= 1.086069370769280D-007
wq(19)= 4.399340992273176E-010 wq(19)= 4.399340992273176D-010
wq(20)= 2.229393645534151E-013 wq(20)= 2.229393645534151D-013
npts=20 npts=20
! call gauher(xq,wq,npts) ! call gauher(xq,wq,npts)