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Programa de: E. Buendia, FJ Galvez y A. Sarsa

Aproximacion de potencial efectivo optimo en atomos
Estado fundamental y estados excitados
Aproximacion mono y multiconfiguracional
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ATENCION: Si momentos angulares de funciones
monoparticulares mayor que 5, hay que modificar
algunos elementos del programa (ver rutina enmltc)
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Enter kkscl 0/1/2 para minimizar con/sin/elop scaling
kkscl = 1
Enter kksclx,difkk; 0/1 -> no/si in min difkk*|ehf-eop|.
kksclx,difkk = 1 1.0000000000000000E-003
Enter kkteov,difteo; 0/1 -> no/si in min difteo*|veex-teoexh|
kkteov,difteo = 1 1.0000000000000000E-003
Enter kkvirl,difvir; 0/1 -> no/si in min difvir*|vtotal+2*tkin|
kkvirl,difvir = 1 1.0000000000000000E-003
Enter Z-carga nucleo, N-numero de electrones,Zp,Np
NZ,NN = 7 7
Enter Zp=Z,Np=N para buen comportamiento r=0,r=infty
Otros valores en otras aprox: T.Koopman p.e.
Nzp,Nnp = 7 7
VParamet. depl potencial como : V(r)=-(Z-N+1)/r
-(N-1)sum_{k=1}^{np}c_k r^{n_k}e^{-a_k r}/r
Con: n_k.geq.0 para todo k
Ademas: sum_{k=1}^{np} c_k (r=0)^{n_k)=1
Enter numero de sumandos yukavianos
nxpt = 6
Enter n_k, c_k,xxc_k, a_k,xa_k
2 1.2994263570600000 3.0651806322300001
2 -1.1256930922799999 4.5169627937100003
1 0.47271992758499998 2.9020751002399998
1 0.42068966910299999 5.8090387398300001
0 0.53912121301500004 2.4132296021799999
0 0.46087878698500001 4.6801447075200002
enter FTOL (<1.D-5), ITMAX (0 - no simplex) & iterwt
9.9999999999999994E-012 0 100
Enter Termino: L,S (multiplicado el spin por dos)
2 1
Enter Numero de Configuraciones
1
lee n. capas llenas comunes a todas configuraciones
2
lee valores n,l capas llenas comunes
1 0
2 0
Datos sobre capas no comunes de cada configuracion
lee datos configuracion 1...
Ncapa, Mtos Ang., Npart de configuracion 1
 2 1 3
*** nspx,lspx = 2 1
*** ncpdf = 1
*** ncfg = 2
*** lcfg = 1
lee vectores de las configuraciones
numero de vectores de configuracion 1...
lee peso determinante / terceras componentes
0.70710678118654768
1 1 1 -1 -1 1
0.70710678118654746
1 1 0 1 0 -1
*** kordx = 3
ll,ncapa,lcapa = 1 0
ll,ncapa,lcapa = 2 0
ll,ncapa,lcapa = 2 1
Enter parametrizaciones wf
Enter parmt. func. l,nlwfv (nlwfv.ge. (n-1) maximo)
Enter ip-monomio.ge.lang, a-exponente, xaexp
0 7
0 1.9831980966612099
0 10.179001604992809
1 0.94757675729768542
1 3.2255858796571699
1 8.3213885452594898
1 20.122820723960832
2 29.152901297210509
1 5
1 1.7391480134664210
1 3.3690057670667239
1 6.3089438189514881
1 47.887484757429483
1 69.054556665771315
Estado sobre el que se minimiza: minxt = 1
MWF -> S,P,D,F,G,H a imprimir. 0 solo las de calculo
0 0 0 0 0 0
0/1 para no/si crear ficheros: iwrite1 = 1
deltar paso para graficos en r (1000*deltar) = 1.0000000000000000E-002
deltap paso para graficos en p (1000*deltap) = 1.0000000000000000E-002
identificion de ficheros... p021222
loop de configuraciones: icf1,icf2 = 1 1
%%%
%%%%%%%%%%%
Integrales a cinetica: Peso, T(n1,l1;n2,l2)
%%%%%%%%%%%
%%%
0.200000E+01 T( 1, 0; 1, 0)
0.200000E+01 T( 2, 0; 2, 0)
0.300000E+01 T( 2, 1; 2, 1)
%%%
%%%%%%%%%%%
Integrales spin-orbita: Peso, tl(n1,l1;n2,l2)
%%%%%%%%%%%
%%%
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%%%
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Integrales a 2 cuerpos:
Peso-total,Cpeso-exchg, R^L(n1,l1,n2,l2;n3,l3,n4,l4)
%%%%%%%%%%%
%%%
0.100000E+01 ( -0.100000E+01) R^ 0( 1, 0; 1, 0| 1, 0; 1, 0)
0.400000E+01 ( 0.000000E+00) R^ 0( 1, 0; 2, 0| 1, 0; 2, 0)
-0.200000E+01 ( -0.200000E+01) R^ 0( 1, 0; 2, 0| 2, 0; 1, 0)
0.600000E+01 ( 0.000000E+00) R^ 0( 1, 0; 2, 1| 1, 0; 2, 1)
-0.100000E+01 ( -0.100000E+01) R^ 1( 1, 0; 2, 1| 2, 1; 1, 0)
0.100000E+01 ( -0.100000E+01) R^ 0( 2, 0; 2, 0| 2, 0; 2, 0)
0.600000E+01 ( 0.000000E+00) R^ 0( 2, 0; 2, 1| 2, 0; 2, 1)
-0.100000E+01 ( -0.100000E+01) R^ 1( 2, 0; 2, 1| 2, 1; 2, 0)
0.300000E+01 ( -0.150000E+01) R^ 0( 2, 1; 2, 1| 2, 1; 2, 1)
0.485723E-16 ( -0.180000E+00) R^ 2( 2, 1; 2, 1| 2, 1; 2, 1)
%%
%%%%%%%%%%%%%%
Integrales asociadas a la autoenergia a 2 cuerpos:
sum_a <aa|1/r_{12}|aa> para todos los estados
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%%
0.100000E+01 AEN^ 0( 1, 0; 1, 0| 1, 0; 1, 0)
0.100000E+01 AEN^ 0( 2, 0; 2, 0| 2, 0; 2, 0)
0.150000E+01 AEN^ 0( 2, 1; 2, 1| 2, 1; 2, 1)
%%
%%%%%%%%%%%
ndsimp = 23
%%%%%%%%%%%
%
lang = 0
Normas y productos escalares
xxx-<k1|k2>,prdesc = 1 1 0.99999999999999989
xxx-<k1|k2>,prdesc = 1 2 -4.2877675151750672E-014
xxx-<k1|k2>,prdesc = 2 2 0.99999999999999967
%
k,eigenv(k)=1,2,...
Autovalores sin scl!!!
# -0.1274335165016595E+02 -0.5332637905781326E+00
0 0.1983198096661210E+01 0.1467910403755034E+01
0.1484110623926072E+02
0 0.1017900160499281E+02 -0.3599934656369851E+02 -0.2123073477509827E+02
1 0.9475767572976854E+00 -0.1021123554462948E-01
0.4965822700911743E+00
1 0.3225585879657170E+01 -0.6542454217382916E+01 -0.3875279957164027E+02
1 0.8321388545259490E+01 -0.1224995774997617E+03 -0.1234099715102264E+03
1 0.2012282072396083E+02 0.1005396954544929E+02
0.1842301259405511E+02
2 0.2915290129721051E+02 0.1752697649446109E+03
0.5409193292746576E+03
%%%%%%%%%%%
%
lang = 1
Normas y productos escalares
xxx-<k1|k2>,prdesc = 1 1 0.99999999999999989
%
k,eigenv(k)=1,2,...
Autovalores sin scl!!!
# -0.1370787575694976E+00
1 0.1739148013466421E+01 0.4876366736815544E+01
1 0.3369005767066724E+01 -0.2666045027797205E+01
1 0.6308943818951488E+01 0.7704070167935622E+01
1 0.4788748475742948E+02 -0.1757710455512200E+02
1 0.6905455666577132E+02 0.2328113118564996E+02
%%%%%%%%
% elementos de matriz hamiltoniano y norma
%%
%%
%%%%%%%%

%%
%%% Prmt potencial
npv(k),c(k),dl(k) no escalados
2 1.2994263570600000
2 -1.1256930922799999
1 0.47271992758499998
1 0.42068966910299999
0 0.53912121301500004
0 0.46087878698500001
3.0651806322300001
4.5169627937100003
2.9020751002399998
5.8090387398300001
2.4132296021799999
4.6801447075200002

%%%%%%%%%%%%%%%%%%%%%%%%%
%%% Prmt potencial k,npv(k),c(k),dl(k) escalados
1 2 1.3877218637065498 3.1676081544041583
2 2 -1.2021834923487393 4.6679037535502630
3 1 0.48851655971680769 2.9990522110031743
4 1 0.43474763356923690 6.0031563190937058
5 0 0.53912121301500004 2.4938712211402492
6 0 0.46087878698500001 4.8365386311821812
%%%%%%%%%%%%%%%%%%%%%%%%%

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%%% ESTADO = 1
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%%% Peso estado k,pscfg(k)
1 1.0000000000000000
%%
== Se ha minimizado respecto de este autovalor ==
%% Todas las energias en hartree
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%% Etotal=Tkin+Vtotal = -53.735055182986919
%% vtotal/2*tkin->1 = 1.0334164718050081
%% eltsp-elthf->0 = 0.47155331859708005
%% veex-veexeff->0 = -4.7529784218704387
%%%%%
%% Tkin = 50.368762517920835
%% Vtotal=Ven+Vee = -104.10381770090817
%% Ven = -121.52756865297584
%% Vee = 17.423750952067682
%% Vee_exch(Vee=Vee_dir+Vee_exch) = -6.0358214476104353
%%%%%
%% drveff = 22.176729373938340
%% vhartx (veexeff=drveff+vhartx) = -23.459572399678336
%% autex (autoenergia) = 5.4858003018531472
%%
%%%% Algunos valores esperados de interes %%%%
%
%%% T(LS): Factor de Lande en hartree
%%% E(LS;J)=T(LS)[J(J+1)-L(L+1)-S(S+1)]/2
%%% E(LS;J)-E(LS;J-1)=T(LS)J
%%% Se calcula
1: Utilizando el potencial de Coulomb desnudo
2: Utilizando el potencial efecctivo

Resultados 1: Potencial de Coulomb desnudo

L,2*S = 2 1
>>>>> T(LS)(hartree) = -6.7680141601239855E-020

2*J E(LS,J) a.u.

2*J,E(LS,J) = 5 0.0000000000000000
2*J,E(LS;J) = 3 1.6920035400309964E-019

%%%%%%%%%

Resultados 2: Potencial effectivo

L,2*S = 2 1
>>>>> T(LS)(hartree) = -5.0063393291759908E-020

2*J E(LS,J) a.u.

2*J,E(LS,J) = 5 0.0000000000000000
2*J,E(LS;J) = 3 1.2515848322939978E-019

%%% Valores esperados radiales

<r**( -2 )> = 184.17549022889503

<r**( -1 )> = 17.361081236139423
<r**( 0 )> = 7.0000000000000044
<r**( 1 )> = 8.5263313674433761
<r**( 2 )> = 16.459263915826696
<r**( 3 )> = 40.804783799316880
<r**( 4 )> = 124.97837170681075

<vec{r}_1*vec{r}_2> = -2.4085442276139850
tau= 0.29266730759423654

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%%% Fin informacion Estado = 1
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%%%%%%%%%%%%%%%%
%
(MINIMO) Els(con),els(sin) = -53.791299994951700
-53.735055182986919
%
Numero de iteraciones ITER = 0
%
%%%%%%%%%%%%%%%%%
%%%%%%%%%%%
Potenciales de ionizacion: Formulas del Hartree-Fock
sin scaling
Calculo con funciones obtenidas en esta aproximacion
%%%%%%%%%%%
%
lang = 0
n,spenhf(n):
1 -0.1630246492187713D+02
2 -0.9402390793328119D+00
%
lang = 1
n,spenhf(n):
1 -0.6086320761665777D+00
%
%%%%%%%%%%%
%%%%%%%%
CPU en (s) = 1.4249000000000001E-002
CPU en (m) = 2.3748333333333335E-004
CPU en (h) = 3.9580555555555554E-006
%%%%%%%%
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Programa realizado por: ENRIQUE BUENDIA AVILA
Finalizado en el mes de noviembre del 2000
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