PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-21 07:18:19 +02:00
Code Releases Activity

fixed index-4 bug in use_pw

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

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

@ -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_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 [double precision, 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_phase_ord_transp, (4, ao_prim_num_max, ao_num)]
implicit none 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 :: V_n_e_cgtos
complex*16, external :: crint_sum 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))) 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 if(n_pt == 0) then
!NAI_pol_mult_cgtos = coeff * crint_1(0, const) NAI_pol_mult_cgtos = coeff * crint_1(0, const)
NAI_pol_mult_cgtos = coeff * crint_sum(0, const, (1.d0, 0.d0))
return return
endif endif

4
src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f
View File

@ -1690,8 +1690,8 @@ BEGIN_PROVIDER [logical, use_pw]
call ezfio_has_ao_basis_ao_expo_pw(exist) call ezfio_has_ao_basis_ao_expo_pw(exist)
if(exist) then if(exist) then
PROVIDE ao_expo_pw PROVIDE ao_expo_pw_ord_transp
if(maxval(dabs(ao_expo_pw(4,:,:))) .gt. 1d-15) use_pw = .true. if(maxval(dabs(ao_expo_pw_ord_transp(4,:,:))) .gt. 1d-15) use_pw = .true.
endif endif
END_PROVIDER 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 & - 0.33333333333333333333d0) * rho &
+ 1.0d0 + 1.0d0
if(n > 0) then if(n_max > 0) then
vals(1) = (((((((((1.198144314086343d-08 * rho & vals(1) = (((((((((1.198144314086343d-08 * rho &
- 1.312253296380281d-07) * rho & - 1.312253296380281d-07) * rho &
@ -157,7 +157,7 @@ subroutine crint_1_vec(n_max, rho, vals)
- 2.000000000000000d-01) * rho & - 2.000000000000000d-01) * rho &
+ 3.333333333333333d-01 + 3.333333333333333d-01
if(n > 1) then if(n_max > 1) then
vals(2) = (((((((((1.102292768959436d-08 * rho & vals(2) = (((((((((1.102292768959436d-08 * rho &
- 1.198144314086343d-07) * rho & - 1.198144314086343d-07) * rho &
@ -171,7 +171,7 @@ subroutine crint_1_vec(n_max, rho, vals)
- 1.428571428571428d-01) * rho & - 1.428571428571428d-01) * rho &
+ 2.000000000000000d-01 + 2.000000000000000d-01
if(n > 2) then if(n_max > 2) then
vals(3) = (((((((((1.020641452740218d-08 * rho & vals(3) = (((((((((1.020641452740218d-08 * rho &
- 1.102292768959436d-07) * rho & - 1.102292768959436d-07) * rho &
@ -200,9 +200,9 @@ subroutine crint_1_vec(n_max, rho, vals)
+ 1.0d0 / tmp + 1.0d0 / tmp
enddo enddo
endif ! n > 2 endif ! n_max > 2
endif ! n > 1 endif ! n_max > 1
endif ! n > 0 endif ! n_max > 0
else else
@ -515,7 +515,7 @@ subroutine crint_2_vec(n_max, rho, vals)
- 0.33333333333333333333d0) * rho & - 0.33333333333333333333d0) * rho &
+ 1.0d0 + 1.0d0
if(n > 0) then if(n_max > 0) then
vals(1) = (((((((((1.198144314086343d-08 * rho & vals(1) = (((((((((1.198144314086343d-08 * rho &
- 1.312253296380281d-07) * rho & - 1.312253296380281d-07) * rho &
@ -529,7 +529,7 @@ subroutine crint_2_vec(n_max, rho, vals)
- 2.000000000000000d-01) * rho & - 2.000000000000000d-01) * rho &
+ 3.333333333333333d-01 + 3.333333333333333d-01
if(n > 1) then if(n_max > 1) then
vals(2) = (((((((((1.102292768959436d-08 * rho & vals(2) = (((((((((1.102292768959436d-08 * rho &
- 1.198144314086343d-07) * rho & - 1.198144314086343d-07) * rho &
@ -543,7 +543,7 @@ subroutine crint_2_vec(n_max, rho, vals)
- 1.428571428571428d-01) * rho & - 1.428571428571428d-01) * rho &
+ 2.000000000000000d-01 + 2.000000000000000d-01
if(n > 2) then if(n_max > 2) then
vals(3) = (((((((((1.020641452740218d-08 * rho & vals(3) = (((((((((1.020641452740218d-08 * rho &
- 1.102292768959436d-07) * rho & - 1.102292768959436d-07) * rho &
@ -572,9 +572,9 @@ subroutine crint_2_vec(n_max, rho, vals)
+ 1.0d0 / tmp + 1.0d0 / tmp
enddo enddo
endif ! n > 2 endif ! n_max > 2
endif ! n > 1 endif ! n_max > 1
endif ! n > 0 endif ! n_max > 0
else else