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fixed index-4 bug in use_pw

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This commit is contained in:
AbdAmmar 2024-10-18 19:04:49 +02:00
parent 45481ac08e
commit f6728533f9
4 changed files with 18 additions and 18 deletions
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4
src/ao_one_e_ints/aos_cgtos.irp.f
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@ -18,8 +18,8 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [complex*16, ao_expo_cgtos_ord_transp, (ao_prim_num_max, ao_num)]
&BEGIN_PROVIDER [complex*16, ao_expo_pw_ord_transp, (4, ao_prim_num_max, ao_num)]
&BEGIN_PROVIDER [complex*16, ao_expo_phase_ord_transp, (4, ao_prim_num_max, ao_num)]
&BEGIN_PROVIDER [double precision, ao_expo_pw_ord_transp, (4, ao_prim_num_max, ao_num)]
&BEGIN_PROVIDER [double precision, ao_expo_phase_ord_transp, (4, ao_prim_num_max, ao_num)]
implicit none

4
src/ao_one_e_ints/one_e_coul_integrals_cgtos.irp.f
View File

@ -129,6 +129,7 @@ complex*16 function NAI_pol_mult_cgtos(Ae_center, Be_center, power_A, power_B, a
complex*16, external :: V_n_e_cgtos
complex*16, external :: crint_sum
complex*16, external :: crint_1
@ -178,8 +179,7 @@ complex*16 function NAI_pol_mult_cgtos(Ae_center, Be_center, power_A, power_B, a
n_pt = 2 * ((power_A(1) + power_B(1)) + (power_A(2) + power_B(2)) + (power_A(3) + power_B(3)))
if(n_pt == 0) then
!NAI_pol_mult_cgtos = coeff * crint_1(0, const)
NAI_pol_mult_cgtos = coeff * crint_sum(0, const, (1.d0, 0.d0))
NAI_pol_mult_cgtos = coeff * crint_1(0, const)
return
endif

4
src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f
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@ -1690,8 +1690,8 @@ BEGIN_PROVIDER [logical, use_pw]
call ezfio_has_ao_basis_ao_expo_pw(exist)
if(exist) then
PROVIDE ao_expo_pw
if(maxval(dabs(ao_expo_pw(4,:,:))) .gt. 1d-15) use_pw = .true.
PROVIDE ao_expo_pw_ord_transp
if(maxval(dabs(ao_expo_pw_ord_transp(4,:,:))) .gt. 1d-15) use_pw = .true.
endif
END_PROVIDER

24
src/utils/cpx_boys.irp.f
View File

@ -143,7 +143,7 @@ subroutine crint_1_vec(n_max, rho, vals)
- 0.33333333333333333333d0) * rho &
+ 1.0d0
if(n > 0) then
if(n_max > 0) then
vals(1) = (((((((((1.198144314086343d-08 * rho &
- 1.312253296380281d-07) * rho &
@ -157,7 +157,7 @@ subroutine crint_1_vec(n_max, rho, vals)
- 2.000000000000000d-01) * rho &
+ 3.333333333333333d-01
if(n > 1) then
if(n_max > 1) then
vals(2) = (((((((((1.102292768959436d-08 * rho &
- 1.198144314086343d-07) * rho &
@ -171,7 +171,7 @@ subroutine crint_1_vec(n_max, rho, vals)
- 1.428571428571428d-01) * rho &
+ 2.000000000000000d-01
if(n > 2) then
if(n_max > 2) then
vals(3) = (((((((((1.020641452740218d-08 * rho &
- 1.102292768959436d-07) * rho &
@ -200,9 +200,9 @@ subroutine crint_1_vec(n_max, rho, vals)
+ 1.0d0 / tmp
enddo
endif ! n > 2
endif ! n > 1
endif ! n > 0
endif ! n_max > 2
endif ! n_max > 1
endif ! n_max > 0
else
@ -515,7 +515,7 @@ subroutine crint_2_vec(n_max, rho, vals)
- 0.33333333333333333333d0) * rho &
+ 1.0d0
if(n > 0) then
if(n_max > 0) then
vals(1) = (((((((((1.198144314086343d-08 * rho &
- 1.312253296380281d-07) * rho &
@ -529,7 +529,7 @@ subroutine crint_2_vec(n_max, rho, vals)
- 2.000000000000000d-01) * rho &
+ 3.333333333333333d-01
if(n > 1) then
if(n_max > 1) then
vals(2) = (((((((((1.102292768959436d-08 * rho &
- 1.198144314086343d-07) * rho &
@ -543,7 +543,7 @@ subroutine crint_2_vec(n_max, rho, vals)
- 1.428571428571428d-01) * rho &
+ 2.000000000000000d-01
if(n > 2) then
if(n_max > 2) then
vals(3) = (((((((((1.020641452740218d-08 * rho &
- 1.102292768959436d-07) * rho &
@ -572,9 +572,9 @@ subroutine crint_2_vec(n_max, rho, vals)
+ 1.0d0 / tmp
enddo
endif ! n > 2
endif ! n > 1
endif ! n > 0
endif ! n_max > 2
endif ! n_max > 1
endif ! n_max > 0
else