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Added use_only_lr for long-range only integrals
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This commit is contained in:
Anthony Scemama 2023-10-16 16:29:28 +02:00
parent 8b34372baa
commit ad498b073e
2 changed files with 13 additions and 8 deletions
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5
src/ao_two_e_ints/EZFIO.cfg
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@ -42,3 +42,8 @@ doc: Read/Write |AO| erf integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: None default: None
[use_only_lr]
type: logical
doc: If true, use only the long range part of the two-electron integrals instead of 1/r12
interface: ezfio, provider, ocaml
default: False

14
src/ao_two_e_ints/two_e_integrals.irp.f
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@ -21,9 +21,9 @@ double precision function ao_two_e_integral(i, j, k, l)
double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
double precision :: ao_two_e_integral_schwartz_accel double precision, external :: ao_two_e_integral_erf
double precision, external :: ao_two_e_integral_cosgtos
double precision :: ao_two_e_integral_cosgtos double precision, external :: ao_two_e_integral_schwartz_accel
if(use_cosgtos) then if(use_cosgtos) then
@ -31,9 +31,11 @@ double precision function ao_two_e_integral(i, j, k, l)
ao_two_e_integral = ao_two_e_integral_cosgtos(i, j, k, l) ao_two_e_integral = ao_two_e_integral_cosgtos(i, j, k, l)
else else if (use_only_lr) then
if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then ao_two_e_integral = ao_two_e_integral_erf(i, j, k, l)
else if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l) ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l)
@ -121,8 +123,6 @@ double precision function ao_two_e_integral(i, j, k, l)
endif endif
endif
end end
! --- ! ---