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Added thresh to constants

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This commit is contained in:
Anthony Scemama 2015-12-11 14:52:29 +01:00
parent c2063fb722
commit ffaa461afc
3 changed files with 6 additions and 3 deletions
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6
src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
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@ -15,6 +15,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
BEGIN_DOC BEGIN_DOC
! Local pseudo-potential ! Local pseudo-potential
END_DOC END_DOC
include 'Utils/constants.include.F'
double precision :: alpha, beta, gama, delta double precision :: alpha, beta, gama, delta
integer :: num_A,num_B integer :: num_A,num_B
double precision :: A_center(3),B_center(3),C_center(3) double precision :: A_center(3),B_center(3),C_center(3)
@ -68,7 +69,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
c = 0.d0 c = 0.d0
if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))& if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
< ao_integrals_threshold) then < thresh) then
cycle cycle
endif endif
do k = 1, nucl_num do k = 1, nucl_num
@ -112,6 +113,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
BEGIN_DOC BEGIN_DOC
! Local pseudo-potential ! Local pseudo-potential
END_DOC END_DOC
include 'Utils/constants.include.F'
double precision :: alpha, beta, gama, delta double precision :: alpha, beta, gama, delta
integer :: num_A,num_B integer :: num_A,num_B
double precision :: A_center(3),B_center(3),C_center(3) double precision :: A_center(3),B_center(3),C_center(3)
@ -165,7 +167,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
c = 0.d0 c = 0.d0
if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))& if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
< ao_integrals_threshold) then < thresh) then
cycle cycle
endif endif

1
src/Utils/constants.include.F
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@ -8,3 +8,4 @@ double precision, parameter :: dfour_pi = 4.d0*dacos(-1.d0)
double precision, parameter :: dtwo_pi = 2.d0*dacos(-1.d0) double precision, parameter :: dtwo_pi = 2.d0*dacos(-1.d0)
double precision, parameter :: inv_sq_pi = 1.d0/dsqrt(dacos(-1.d0)) double precision, parameter :: inv_sq_pi = 1.d0/dsqrt(dacos(-1.d0))
double precision, parameter :: inv_sq_pi_2 = 0.5d0/dsqrt(dacos(-1.d0)) double precision, parameter :: inv_sq_pi_2 = 0.5d0/dsqrt(dacos(-1.d0))
double precision, parameter :: thresh = 1.d-15

2
src/Utils/integration.irp.f
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@ -78,7 +78,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
!DEC$ FORCEINLINE !DEC$ FORCEINLINE
call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center) call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
if (fact_k < ao_integrals_threshold) then if (fact_k < thresh) then
fact_k = 0.d0 fact_k = 0.d0
return return
endif endif