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This commit is contained in:
lburth 2025-04-22 16:04:31 +02:00
parent b4c30ec894
commit 62f331af9e
6 changed files with 3277 additions and 24 deletions
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18
cap_integrals/sto-3g_N2
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@ -1,18 +0,0 @@
1 1 -1.4140769731873344E-15
2 2 4.2147835142074735E-04
2 5 -2.1115394868488459E-06
2 7 2.2742610914562022E-04
2 10 -1.4134979928357905E-04
3 3 9.9243898377884571E-04
3 8 5.3553896539253231E-04
4 4 9.9243898377884571E-04
4 9 5.3553896539253231E-04
5 5 1.3783029192079656E-04
5 7 1.4134979928349402E-04
5 10 -1.6489668046474341E-05
6 6 -1.7407352367614543E-15
7 7 4.2147835142075353E-04
7 10 2.1115394873800991E-06
8 8 9.9243898377887781E-04
9 9 9.9243898377887781E-04
10 10 1.3783029192071018E-04

1
input/eta_opt.dat
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@ -0,0 +1 @@
0.00000

2
input/methods
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@ -13,7 +13,7 @@
# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3 # G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
F F F F F F F F F F F F
# G0W0 evGW qsGW ufG0W0 ufGW # G0W0 evGW qsGW ufG0W0 ufGW
F F F F F T F F F F
# G0T0pp evGTpp qsGTpp ufG0T0pp # G0T0pp evGTpp qsGTpp ufG0T0pp
F F F F F F F F
# G0T0eh evGTeh qsGTeh # G0T0eh evGTeh qsGTeh

8
input/options
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@ -1,5 +1,9 @@
# HF: maxSCF thresh DIIS guess mix shift stab search # HF: maxSCF thresh DIIS guess mix shift stab search
<<<<<<< Updated upstream
1000 0.00000001 5 1 0.0 0.0 F F 1000 0.00000001 5 1 0.0 0.0 F F
=======
1000 0.00000001 3 1 0.0 0.0 F F
>>>>>>> Stashed changes
# MP: reg # MP: reg
F F
# CC: maxSCF thresh DIIS # CC: maxSCF thresh DIIS
@ -9,7 +13,11 @@
# GF: maxSCF thresh DIIS lin eta renorm reg # GF: maxSCF thresh DIIS lin eta renorm reg
256 0.00001 5 F 0.0 0 F 256 0.00001 5 F 0.0 0 F
# GW: maxSCF thresh DIIS lin eta TDA_W reg # GW: maxSCF thresh DIIS lin eta TDA_W reg
<<<<<<< Updated upstream
256 0.00001 1 F 0.0 F F 256 0.00001 1 F 0.0 F F
=======
256 0.00000001 5 F 0.0 F F
>>>>>>> Stashed changes
# GT: maxSCF thresh DIIS lin eta TDA_T reg # GT: maxSCF thresh DIIS lin eta TDA_T reg
256 0.00001 5 F 0.0 F F 256 0.00001 5 F 0.0 F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS

3262
int/CAP.dat
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File diff suppressed because it is too large Load Diff

8
src/GW/RGW_plot_self_energy.f90
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@ -83,10 +83,10 @@ subroutine RGW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
open(unit=11 ,file='RGW_A.dat') open(unit=11 ,file='RGW_A.dat')
do g=1,nGrid do g=1,nGrid
write(8 ,*) w(g)*HaToeV,(ReSigC(p,g)*HaToeV,p=nC+1,nBas-nR) write(8 ,'(F12.6,1X,150(F12.6,1X))') w(g)*HaToeV,(ReSigC(p,g)*HaToeV,p=nC+1,nBas-nR)
write(9 ,*) w(g)*HaToeV,((w(g)-eHF(p))*HaToeV,p=nC+1,nBas-nR) write(9 ,'(F12.6,1X,150(F12.6,1X))') w(g)*HaToeV,((w(g)-eHF(p))*HaToeV,p=nC+1,nBas-nR)
write(10,*) w(g)*HaToeV,(Z(p,g),p=nC+1,nBas-nR) write(10,'(F12.6,1X,150(F12.6,1X))') w(g)*HaToeV,(Z(p,g),p=nC+1,nBas-nR)
write(11,*) w(g)*HaToeV,(A(p,g),p=nC+1,nBas-nR) write(11,'(F12.6,1X,150(F12.6,1X))') w(g)*HaToeV,(A(p,g),p=nC+1,nBas-nR)
end do end do
! Closing files ! Closing files