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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

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Anthony Scemama 2023-09-22 16:26:24 +02:00
commit 088735c69c
2 changed files with 49 additions and 1 deletions
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48
src/dft_utils_func/on_top_from_ueg.irp.f
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@ -146,3 +146,51 @@ end
end subroutine g0_dg0 end subroutine g0_dg0
subroutine g0_dg0_d2g0(rho, rho_a, rho_b, g0, dg0drho, d2g0drho2)
implicit none
BEGIN_DOC
! Give the on-top pair distribution function g0 second derivative according to rho d2g0drho2
END_DOC
double precision, intent (in) :: rho, rho_a, rho_b
double precision, intent (out) :: g0, dg0drho, d2g0drho2
double precision :: pi
double precision :: g0_UEG_mu_inf, dg0drs, d2g0drs2, d2rsdrho2
double precision :: C1, F1, D1, E1, B1, rs
pi = dacos(-1.d0)
C1 = 0.0819306d0
F1 = 0.752411d0
D1 = -0.0127713d0
E1 = 0.00185898d0
B1 = 0.7317d0 - F1
if(dabs(rho).gt.1.d-20)then
rs = (3.d0 / (4.d0*pi*rho))**(1.d0/3.d0)
else
rs = (3.d0 / (4.d0*pi*1.d-20))**(1.d0/3.d0)
endif
g0 = g0_UEG_mu_inf(rho_a, rho_b)
if(dabs(F1*rs).lt.50.d0)then
dg0drs = 0.5d0*((-B1 + 2.d0*C1*rs + 3.d0*D1*rs**2 + 4.d0*E1*rs**3)-F1*(1.d0 - B1*rs + C1*rs**2 + D1*rs**3 + E1*rs**4))*dexp(-F1*rs)
d2g0drs2 = 0.5d0*((2.d0*C1 + 6.d0*D1*rs + 12*E1*rs**2) - 2.d0*F1*(-B1 + 2.d0*C1*rs + 3.d0*D1*rs**2 + 4.d0*E1*rs**3)&
&+ (F1**2)*(1.d0 - B1*rs + C1*rs**2 + D1*rs**3 + E1*rs**4))*dexp(-F1*rs)
else
dg0drs = 0.d0
d2g0drs2 = 0.d0
endif
if(dabs(rho).gt.1.d-20)then
dg0drho = -((6.d0*dsqrt(pi)*rho**2)**(-2.d0/3.d0))*dg0drs
d2rsdrho2 = -8.d0*dsqrt(pi)*rho*(6.d0*dsqrt(pi)*rho**2)**(-5.d0/3.d0)
d2g0drho2 = dg0drho*d2rsdrho2 -((6.d0*dsqrt(pi)*rho**2)**(-4.d0/3.d0))*d2g0drs2
else
dg0drho = -((6.d0*dsqrt(pi)*1.d-40)**(-2.d0/3.d0))*dg0drs
d2rsdrho2 = -8.d0*dsqrt(pi)*(1.d-20)*(6.d0*dsqrt(pi)*1.d-40)**(-5.d0/3.d0)
d2g0drho2 = dg0drho*d2rsdrho2 - ((6.d0*dsqrt(pi)*1.d-40)**(-4.d0/3.d0))*d2g0drs2
endif
end subroutine g0_dg0

2
src/tc_scf/rh_tcscf_diis.irp.f
View File

@ -245,7 +245,7 @@ subroutine rh_tcscf_diis()
write(json_unit, json_real_fmt) ' delta Energy ', e_delta write(json_unit, json_real_fmt) ' delta Energy ', e_delta
write(json_unit, json_real_fmt) ' DIIS error ', er_DIIS write(json_unit, json_real_fmt) ' DIIS error ', er_DIIS
write(json_unit, json_real_fmt) ' level_shift ', level_shift_tcscf write(json_unit, json_real_fmt) ' level_shift ', level_shift_tcscf
write(json_unit, json_real_fmt) ' DIIS ', dim_DIIS write(json_unit, json_int_fmtx) ' DIIS ', dim_DIIS
write(json_unit, json_real_fmt) ' Wall time (min)', (t1-t0)/60.d0 write(json_unit, json_real_fmt) ' Wall time (min)', (t1-t0)/60.d0
call unlock_io call unlock_io