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|
SIAL CCSD_UHF_P1_DO1
#
# BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB
#
# Declare indeces
# ---------------
#
index kiter = 1, 5
#
aoindex mu = 1, norb
aoindex nu = 1, norb
aoindex lambda = 1, norb
aoindex sigma = 1, norb
#
moaindex i = baocc, eaocc
moaindex i1= baocc, eaocc
moaindex i2= baocc, eaocc
moaindex i3= baocc, eaocc
#
moaindex a = bavirt, eavirt
moaindex a1= bavirt, eavirt
moaindex a2= bavirt, eavirt
moaindex a3= bavirt, eavirt
#
mobindex j = bbocc, ebocc
mobindex j1= bbocc, ebocc
mobindex j2= bbocc, ebocc
mobindex j3= bbocc, ebocc
#
mobindex b = bbvirt, ebvirt
mobindex b1= bbvirt, ebvirt
mobindex b2= bbvirt, ebvirt
mobindex b3= bbvirt, ebvirt
#
moaindex p = baocc, eavirt
moaindex p1= baocc, eavirt
moaindex p2= baocc, eavirt
moaindex p3= baocc, eavirt
#
mobindex q = bbocc, ebvirt
mobindex q1= bbocc, ebvirt
mobindex q2= bbocc, ebvirt
mobindex q3= bbocc, ebvirt
#
# Declare static arrays
# ---------------------
#
distributed t1a_old(a,i)
distributed t1a_new(a,i)
distributed t1b_old(b,j)
distributed t1b_new(b,j)
#
distributed Fae_a(a,a1)
distributed Fae_b(b,b1)
distributed Fme_a(i,a)
distributed Fme_b(j,b)
distributed Fmi_a(i,i1)
distributed Fmi_b(j,j1)
#
# Declare temporary arrays
# ------------------------
#
temp Txxxi(mu,nu,lambda,i)
temp Txxxj(mu,nu,lambda,j)
temp Txixi(mu,i,nu,i1)
temp Txxii(mu,nu,i,i1)
temp Txjxj(mu,j,nu,j1)
temp Txxjj(mu,nu,j,j1)
temp Txixj(mu,i,nu,j)
temp Txiix(mu,i,i1,nu)
temp Txjjx(mu,j,j1,nu)
temp Txijx(mu,i,j,nu)
temp Txpii(mu,p,i,i1)
temp Txqii(mu,q,i,i1)
temp Tppii(p,p1,i,i1)
temp Tqqii(q,q1,i,i1)
temp Txpjj(mu,p,j,j1)
temp Txqjj(mu,q,j,j1)
temp Tppjj(p,p1,j,j1)
temp Tqqjj(q,q1,j,j1)
temp Tixpi(i,mu,p,i1)
temp Tippi(i,p,p1,i1)
temp Txipi(mu,i,p,i1)
temp Tpipi(p,i,p1,i1)
temp Tjxqj(j,mu,q,j1)
temp Tjqqj(j,q,q1,j1)
temp Txjqj(mu,j,q,j1)
temp Tqjqj(q,j,q1,j1)
temp Tixqj(i,mu,q,j)
temp Tipqj(i,p,q,j)
temp Txiqj(mu,i,q,j)
temp Tpiqj(p,i,q,j)
temp Tixxi(i,mu,nu,i1)
temp Tjxxj(j,mu,nu,j1)
temp Tixxj(i,mu,nu,j1)
#
temp Vblock(i,i1,i2,i3)
temp Taiai(p,i,p1,i1)
temp T1aiai(p,i,p1,i1)
temp T2aiai(p,i,p1,i1)
temp T3aiai(p,i,p1,i1)
temp Tbjbj(q,j,q1,j1)
temp T1bjbj(q,j,q1,j1)
temp T2bjbj(q,j,q1,j1)
temp T3bjbj(q,j,q1,j1)
temp Taibj(p,i,q,j)
temp T1aibj(p,i,q,j)
#
temp Txxxp(mu,nu,lambda,i)
temp Txxxq(mu,nu,lambda,j)
temp Txxpp(mu,nu,p1,i)
temp Txxqq(mu,nu,q1,j)
temp Txppp(mu,p2,p1,i)
temp Txqqq(mu,q2,q1,j)
temp Txpqq(mu,p,q1,j)
temp Tpppp(p3,p2,p1,i)
temp Tqqqq(q3,q2,q1,j)
temp Tppqq(p1,p,q1,j)
temp Tixxx(i,mu,nu,sigma)
temp Tipxx(i,p,nu,sigma)
temp Tipqx(i,p,q,sigma)
temp Tipqq(i,p,q,q1)
#
temp tmp1_aiai(a,i,a1,i1)
temp tmp2_aiai(a,i,a1,i1)
temp tmp1_bjbj(b,j,b1,j1)
temp tmp2_bjbj(b,j,b1,j1)
temp tmp1_aibj(a,i,b,j)
#
temp Tai(a,i)
temp T1ai(a,i)
temp Tbj(b,j)
temp T1bj(b,j)
#
temp Taa(a,a1)
temp T1aa(a,a1)
temp Tbb(b,b1)
temp T1bb(b,b1)
temp Tae_a(a,a1)
temp Tae_b(b,b1)
#
temp Tia(i,a)
temp T1ia(i,a)
temp Tjb(j,b)
temp T1jb(j,b)
temp Tme_a(i,a)
temp Tme_b(j,b)
#
temp Tii(i,i1)
temp T1ii(i,i1)
temp Tjj(j,j1)
temp T1jj(j,j1)
temp Tmi_a(i,i1)
temp Tmi_b(j,j1)
#
temp T1pppp(p,p1,p2,p3)
temp T1qqqq(q,q1,q2,q3)
temp Taiii(a,i,i1,i2)
temp T1aiii(a,i,i1,i2)
#
temp Tiiii(i,i1,i2,i3)
temp T1iiii(i,i1,i2,i3)
#
temp Tjjjj(j,j1,j2,j3)
temp T1jjjj(j,j1,j2,j3)
temp Tbjjj(b,j,j1,j2)
temp T1bjjj(b,j,j1,j2)
#
temp Tiijj(i,i1,j2,j3)
temp T1iijj(i,i1,j2,j3)
#
temp tmp_aa(a,a1)
temp tmp1_aa(a,a1)
temp tmp_ii(i,i1)
temp tmp1_ii(i,i1)
#
temp Tiiai(i,i1,a,i2)
temp T1iiai(i,i1,a,i2)
#
temp tmp_bb(b,b1)
temp tmp1_bb(b,b1)
temp tmp_jj(j,j1)
temp tmp1_jj(j,j1)
#
temp Tjjbj(j,j1,b,j2)
temp T1jjbj(j,j1,b,j2)
#
temp T1aaai(a,a1,a2,i)
temp T2aaai(a,a1,a2,i)
temp Taaaa(a,a1,a2,a3)
temp T1aaaa(a,a1,a2,a3)
#
temp T1bbbj(b,b1,b2,j)
temp T2bbbj(b,b1,b2,j)
temp Tbbbb(b,b1,b2,b3)
temp T1bbbb(b,b1,b2,b3)
#
temp Taabb(a,a1,b,b1)
temp T1aabb(a,a1,b,b1)
#
temp R1aiai(a,i,a1,i1)
temp R2aiai(a,i,a1,i1)
temp R3aiai(a,i,a1,i1)
temp R4aiai(a,i,a1,i1)
temp R1bjbj(b,j,b1,j1)
temp R2bjbj(b,j,b1,j1)
temp R3bjbj(b,j,b1,j1)
temp R4bjbj(b,j,b1,j1)
temp R1aibj(a,i,b,j)
temp R2aibj(a,i,b,j)
temp R3aibj(a,i,b,j)
temp R4aibj(a,i,b,j)
#
temp Tiaai(i,a,a1,i1)
temp T1iaai(i,a,a1,i1)
temp T2iaai(i,a,a1,i1)
temp Tjbbj(j,b,b1,j1)
temp T1jbbj(j,b,b1,j1)
temp T2jbbj(j,b,b1,j1)
temp Tiabj(i,a,b,j)
temp T1iabj(i,a,b,j)
temp T2iabj(i,a,b,j)
temp Tjjpp(j,j1,p,p1)
temp T1jjpp(j,j1,p,p1)
temp T2jjpp(j,j1,p,p1)
temp Tiiqq(i,i1,q,q1)
temp T1iiqq(i,i1,q,q1)
temp T2iiqq(i,i1,q,q1)
temp Tjjai(j,j1,a,i)
temp T1jjai(j,j1,a,i)
temp T2jjai(j,j1,a,i)
temp Tiibj(i,i1,b,j)
temp T1iibj(i,i1,b,j)
temp T2iibj(i,i1,b,j)
temp Tjbai(j,b,a,i)
temp T1jbai(j,b,a,i)
temp T2jbai(j,b,a,i)
temp Taaai(a,a1,a2,i)
temp Tbbbj(b,b1,b2,j)
temp Taijj(a,i,j,j1)
temp T1aijj(a,i,j,j1)
temp Tqqip(a,i,b,b1)
#
# Declare distributed arrays
# --------------------------
#
distributed Vxixi(mu,i,nu,i1)
distributed Vxxii(mu,nu,i,i1)
distributed Vxjxj(mu,j,nu,j1)
distributed Vxxjj(mu,nu,j,j1)
distributed Vxixj(mu,i,nu,j)
distributed Vxiix(mu,i,i1,nu)
distributed Vxjjx(mu,j,j1,nu)
distributed Vxijx(mu,i,j,nu)
distributed Vxpii(mu,p,i,i1)
distributed Vxqii(mu,q,i,i1)
distributed Vppii(p,p1,i,i1)
distributed Vqqii(q,q1,i,i1)
distributed Vxpjj(mu,p,j,j1)
distributed Vxqjj(mu,q,j,j1)
distributed Vppjj(p,p1,j,j1)
distributed Vqqjj(q,q1,j,j1)
distributed Vixpi(i,mu,p,i1)
distributed Vippi(i,p,p1,i1)
distributed Vxipi(mu,i,p,i1)
distributed Vpipi(p,i,p1,i1)
distributed Vjxqj(j,mu,q,j1)
distributed Vjqqj(j,q,q1,j1)
distributed Vxjqj(mu,j,q,j1)
distributed Vqjqj(q,j,q1,j1)
distributed Vixqj(i,mu,q,j)
distributed Vipqj(i,p,q,j)
distributed Vxiqj(mu,i,q,j)
distributed Vpiqj(p,i,q,j)
distributed Vixxi(i,mu,nu,i1)
distributed Vjxxj(j,mu,nu,j1)
distributed Vixxj(i,mu,nu,j)
#
distributed Vxxxp(mu,nu,lambda,i)
distributed Vxxxq(mu,nu,lambda,j)
distributed Vxxpp(mu,nu,p1,i)
distributed Vxxqq(mu,nu,q1,j)
distributed Vxppp(mu,p2,p1,i)
distributed Vxqqq(mu,q2,q1,j)
distributed Vxpqq(mu,p,q1,j)
distributed Vpppp(p3,p2,p1,i)
distributed Vqqqq(q3,q2,q1,j)
distributed Vppqq(p1,p,q1,j)
distributed Vixxx(i,mu,nu,sigma)
distributed Vipxx(i,p,nu,sigma)
distributed Vipqx(i,p,q,sigma)
distributed Vipqq(i,p,q,q1)
#
distributed Wminj_AA(i,i1,i2,i3)
distributed Wminj_BB(j,j1,j2,j3)
distributed Wminj_AB(i,i1,j,j1)
distributed Iiiii(i,i1,i2,i3)
distributed Ijjjj(j,j1,j2,j3)
distributed Iiijj(i,i1,j,j1)
distributed T2new_aa(a,i,a1,i1)
distributed T2new_bb(b,j,b1,j1)
distributed T2new_ab(a,i,b,j)
distributed T2old_aa(a,i,a1,i1)
distributed T2old_bb(b,j,b1,j1)
distributed T2old_ab(a,i,b,j)
distributed Tau_aa(a,i,a1,i1)
distributed Tau_bb(b,j,b1,j1)
distributed Tau_ab(a,i,b,j)
distributed Taup_aa(a,i,a1,i1)
distributed Taup_bb(b,j,b1,j1)
distributed Taup_ab(a,i,b,j)
#
# Declare served arrays
# ---------------------
#
served AOINT(mu,nu,lambda,sigma)
#
# Arrays needed for AOLADDER contribution
# ---------------------------------------
#
temp Zaa(lambda,i,a1,i1)
temp Zbb(lambda,j,b,j1)
temp Zab(lambda,i,b,j)
temp ZZaa(lambda,i,sigma,i1)
temp ZZbb(lambda,j,sigma,j1)
temp ZZab(lambda,i,sigma,j)
#
temp Yaa(lambda,i,mu,i1)
temp Ybb(lambda,j,mu,j1)
temp Yab(lambda,i,mu,j)
#
temp TXaiai(a,i,nu,i1)
temp TYaiai(a,i,a1,i1)
temp TXbjbj(b,j,nu,j1)
temp TYbjbj(b,j,b1,j1)
temp TXaibj(a,i,nu,j)
temp TYaibj(a,i,b,j)
#
distributed TAO_aa(lambda,i,sigma,i1)
distributed TAO_bb(lambda,j,sigma,j1)
distributed TAO_ab(lambda,i,sigma,j)
distributed T2AO_aa(lambda,i,sigma,i1)
distributed T2AO_bb(lambda,j,sigma,j1)
distributed T2AO_ab(lambda,i,sigma,j)
#
# Declare scalars
# ---------------
#
scalar etemp
scalar esum
scalar ecorraa
scalar ecorrbb
scalar ecorrab
scalar ecorrT
scalar mp2_energy
#
# BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB
#
# ------------------------------------------------------------------------
#
PROC TRAN_XXXX
#
# ------------------------------------------------------------------------
#
CREATE Vxxxp
CREATE Vxxxq
CREATE Vixxx
execute sip_barrier ca
#
PARDO mu, nu, lambda, sigma
#
compute_integrals AOINT(mu,nu,lambda,sigma)
#
DO i
#
Txxxp(mu,nu,lambda,i) = AOINT(mu,nu,lambda,sigma)*ca(sigma,i)
PUT Vxxxp(mu,nu,lambda,i) += Txxxp(mu,nu,lambda,i)
#
ENDDO i
#
DO i
#
Tixxx(i,nu,lambda,sigma) = AOINT(mu,nu,lambda,sigma)*ca(mu,i)
PUT Vixxx(i,nu,lambda,sigma) += Tixxx(i,nu,lambda,sigma)
#
ENDDO i
#
DO j
#
Txxxq(mu,nu,lambda,j) = AOINT(mu,nu,lambda,sigma)*cb(sigma,j)
PUT Vxxxq(mu,nu,lambda,j) += Txxxq(mu,nu,lambda,j)
#
ENDDO j
#
ENDPARDO mu, nu, lambda, sigma
CREATE Vxxpp
CREATE Vxxqq
CREATE Vipxx
execute sip_barrier Vblock
#
PARDO mu, nu, lambda
#
DO i
#
GET Vxxxp(mu,nu,lambda,i)
GET Vixxx(i,mu,nu,lambda)
#
DO p1
#
Txxpp(mu,nu,p1,i) = Vxxxp(mu,nu,lambda,i)*ca(lambda,p1)
PUT Vxxpp(mu,nu,p1,i) += Txxpp(mu,nu,p1,i)
#
ENDDO p1
#
DO p1
#
Tipxx(i,p1,nu,lambda) = Vixxx(i,mu,nu,lambda)*ca(mu,p1)
PUT Vipxx(i,p1,nu,lambda) += Tipxx(i,p1,nu,lambda)
#
ENDDO p1
#
ENDDO i
#
DO j
#
GET Vxxxq(mu,nu,lambda,j)
#
DO q1
#
Txxqq(mu,nu,q1,j) = Vxxxq(mu,nu,lambda,j)*cb(lambda,q1)
PUT Vxxqq(mu,nu,q1,j) += Txxqq(mu,nu,q1,j)
#
ENDDO q1
#
ENDDO j
#
ENDPARDO mu, nu, lambda
execute sip_barrier Vblock
DELETE Vxxxp
DELETE Vxxxq
DELETE Vixxx
CREATE Vxppp
CREATE Vxqqq
CREATE Vxpqq
CREATE Vipqx
execute sip_barrier Vblock
#
PARDO mu, nu
#
DO p1
DO i
#
GET Vxxpp(mu,nu,p1,i)
#
DO p2
#
Txppp(mu,p2,p1,i) = Vxxpp(mu,nu,p1,i)*ca(nu,p2)
PUT Vxppp(mu,p2,p1,i) += Txppp(mu,p2,p1,i)
#
ENDDO p2
#
ENDDO i
ENDDO p1
#
DO p1
DO i
#
GET Vipxx(i,p1,mu,nu)
#
DO q
#
Tipqx(i,p1,q,nu) = Vipxx(i,p1,mu,nu)*cb(mu,q)
PUT Vipqx(i,p1,q,nu) += Tipqx(i,p1,q,nu)
#
ENDDO q
#
ENDDO i
ENDDO p1
#
#
DO q1
DO j
#
GET Vxxqq(mu,nu,q1,j)
#
DO q2
#
Txqqq(mu,q2,q1,j) = Vxxqq(mu,nu,q1,j)*cb(nu,q2)
PUT Vxqqq(mu,q2,q1,j) += Txqqq(mu,q2,q1,j)
#
ENDDO q2
#
DO p
#
Txpqq(mu,p,q1,j) = Vxxqq(mu,nu,q1,j)*ca(nu,p)
PUT Vxpqq(mu,p,q1,j) += Txpqq(mu,p,q1,j)
#
ENDDO p
#
ENDDO j
ENDDO q1
#
ENDPARDO mu, nu
execute sip_barrier Vblock
DELETE Vxxpp
DELETE Vxxqq
DELETE Vipxx
CREATE Vpppp
CREATE Vqqqq
CREATE Vppqq
CREATE Vipqq
execute sip_barrier Vblock
#
PARDO mu, p1, i
#
DO p2
#
GET Vxppp(mu,p2,p1,i)
#
DO p3
#
Tpppp(p3,p2,p1,i) = Vxppp(mu,p2,p1,i)*ca(mu,p3)
PUT Vpppp(p3,p2,p1,i) += Tpppp(p3,p2,p1,i)
#
ENDDO p3
#
ENDDO p2
#
DO q
#
GET Vipqx(i,p1,q,mu)
#
DO q1
#
Tipqq(i,p1,q,q1) = Vipqx(i,p1,q,mu)*cb(mu,q1)
PUT Vipqq(i,p1,q,q1) += Tipqq(i,p1,q,q1)
#
ENDDO q1
#
ENDDO q
#
ENDPARDO mu, p1, i
#
PARDO mu, q1, j
#
DO q2
#
GET Vxqqq(mu,q2,q1,j)
#
DO q3
#
Tqqqq(q3,q2,q1,j) = Vxqqq(mu,q2,q1,j)*cb(mu,q3)
PUT Vqqqq(q3,q2,q1,j) += Tqqqq(q3,q2,q1,j)
#
ENDDO q3
#
ENDDO q2
#
ENDPARDO mu, q1, j
#
PARDO mu, q1, p
#
DO j
#
GET Vxpqq(mu,p,q1,j)
#
DO p1
#
Tppqq(p1,p,q1,j) = Vxpqq(mu,p,q1,j)*ca(mu,p1)
PUT Vppqq(p1,p,q1,j) += Tppqq(p1,p,q1,j)
#
ENDDO p1
#
ENDDO j
#
ENDPARDO mu, q1, p
execute sip_barrier ca
DELETE Vxqqq
DELETE Vxppp
DELETE Vxpqq
DELETE Vipqx
#
# ------------------------------------------------------------------------
#
ENDPROC TRAN_XXXX
#
# ------------------------------------------------------------------------
#
# ------------------------------------------------------------------------
#
# ------------------------------------------------------------------------
#
PROC TRAN_XXOO
#
# ------------------------------------------------------------------------
#
CREATE Vxixi
CREATE Vxxii
CREATE Vxjxj
CREATE Vxxjj
CREATE Vxixj
CREATE Vxiix
CREATE Vxjjx
CREATE Vxijx
CREATE Vixxi
CREATE Vjxxj
CREATE Vixxj
execute sip_barrier Vblock
#
PARDO mu, nu, lambda, sigma
#
compute_integrals AOINT(mu,nu,lambda,sigma)
#
DO i
#
Txxxi(mu,nu,lambda,i) = AOINT(mu,nu,lambda,sigma)*ca(sigma,i)
#
DO i1
Txixi(mu,i1,lambda,i) = Txxxi(mu,nu,lambda,i)*ca(nu,i1)
put Vxixi(mu,i1,lambda,i) += Txixi(mu,i1,lambda,i)
ENDDO i1
#
DO i1
Txxii(mu,nu,i1,i) = Txxxi(mu,nu,lambda,i)*ca(lambda,i1)
put Vxxii(mu,nu,i1,i) += Txxii(mu,nu,i1,i)
ENDDO i1
#
DO i1
Tixxi(i1,nu,lambda,i) = Txxxi(mu,nu,lambda,i)*ca(mu,i1)
put Vixxi(i1,nu,lambda,i) += Tixxi(i1,nu,lambda,i)
ENDDO i1
#
ENDDO i
#
DO j
#
Txxxj(mu,nu,lambda,j) = AOINT(mu,nu,lambda,sigma)*cb(sigma,j)
#
DO j1
Txjxj(mu,j1,lambda,j) = Txxxj(mu,nu,lambda,j)*cb(nu,j1)
put Vxjxj(mu,j1,lambda,j) += Txjxj(mu,j1,lambda,j)
ENDDO j1
#
DO j1
Txxjj(mu,nu,j1,j) = Txxxj(mu,nu,lambda,j)*cb(lambda,j1)
put Vxxjj(mu,nu,j1,j) += Txxjj(mu,nu,j1,j)
ENDDO j1
#
DO j1
Tjxxj(j1,nu,lambda,j) = Txxxj(mu,nu,lambda,j)*cb(mu,j1)
put Vjxxj(j1,nu,lambda,j) += Tjxxj(j1,nu,lambda,j)
ENDDO j1
#
DO i
Txixj(mu,i,lambda,j) = Txxxj(mu,nu,lambda,j)*ca(nu,i)
put Vxixj(mu,i,lambda,j) += Txixj(mu,i,lambda,j)
ENDDO i
#
DO i
Tixxj(i,nu,lambda,j) = Txxxj(mu,nu,lambda,j)*ca(mu,i)
put Vixxj(i,nu,lambda,j) += Tixxj(i,nu,lambda,j)
ENDDO i
#
ENDDO j
#
ENDPARDO mu, nu, lambda, sigma
execute sip_barrier Vblock
#
# ------------------------------------------------------------------------
#
ENDPROC TRAN_XXOO
#
# ------------------------------------------------------------------------
#
# ------------------------------------------------------------------------
#
PROC TRAN_XXII
#
# ------------------------------------------------------------------------
#
CREATE Vxpii
CREATE Vxqii
execute sip_barrier Vblock
#
PARDO mu, nu
#
DO i
DO i1
#
GET Vxxii(mu,nu,i1,i)
#
DO p
Txpii(mu,p,i1,i) = Vxxii(mu,nu,i1,i)*ca(nu,p)
PUT Vxpii(mu,p,i1,i) += Txpii(mu,p,i1,i)
ENDDO p
#
DO q
Txqii(mu,q,i1,i) = Vxxii(mu,nu,i1,i)*cb(nu,q)
PUT Vxqii(mu,q,i1,i) += Txqii(mu,q,i1,i)
ENDDO q
#
ENDDO i1
ENDDO i
#
ENDPARDO mu, nu
#
CREATE Vppii
CREATE Vqqii
execute sip_barrier Vblock
DELETE Vxxii
#
PARDO mu, p
#
DO i
DO i1
#
GET Vxpii(mu,p,i1,i)
#
DO p1
Tppii(p1,p,i1,i) = Vxpii(mu,p,i1,i)*ca(mu,p1)
PUT Vppii(p1,p,i1,i) += Tppii(p1,p,i1,i)
ENDDO p1
#
ENDDO i1
ENDDO i
#
ENDPARDO mu, p
#
PARDO mu, q
#
DO i
DO i1
#
GET Vxqii(mu,q,i1,i)
#
DO q1
Tqqii(q1,q,i1,i) = Vxqii(mu,q,i1,i)*cb(mu,q1)
PUT Vqqii(q1,q,i1,i) += Tqqii(q1,q,i1,i)
ENDDO q1
#
ENDDO i1
ENDDO i
#
ENDPARDO mu, q
#
execute sip_barrier Vblock
DELETE Vxpii
DELETE Vxqii
#
# ------------------------------------------------------------------------
#
ENDPROC TRAN_XXII
#
# ------------------------------------------------------------------------
#
# ------------------------------------------------------------------------
#
PROC TRAN_XXJJ
#
# ------------------------------------------------------------------------
#
CREATE Vxpjj
CREATE Vxqjj
execute sip_barrier Vblock
#
PARDO mu, nu
#
DO j
DO j1
#
GET Vxxjj(mu,nu,j1,j)
#
DO p
Txpjj(mu,p,j1,j) = Vxxjj(mu,nu,j1,j)*ca(nu,p)
PUT Vxpjj(mu,p,j1,j) += Txpjj(mu,p,j1,j)
ENDDO p
#
DO q
Txqjj(mu,q,j1,j) = Vxxjj(mu,nu,j1,j)*cb(nu,q)
PUT Vxqjj(mu,q,j1,j) += Txqjj(mu,q,j1,j)
ENDDO q
#
ENDDO j1
ENDDO j
#
ENDPARDO mu, nu
#
CREATE Vppjj
CREATE Vqqjj
execute sip_barrier Vblock
DELETE Vxxjj
#
PARDO mu, p
#
DO j
DO j1
#
GET Vxpjj(mu,p,j1,j)
#
DO p1
Tppjj(p1,p,j1,j) = Vxpjj(mu,p,j1,j)*ca(mu,p1)
PUT Vppjj(p1,p,j1,j) += Tppjj(p1,p,j1,j)
ENDDO p1
#
ENDDO j1
ENDDO j
#
ENDPARDO mu, p
#
PARDO mu, q
#
DO j
DO j1
#
GET Vxqjj(mu,q,j1,j)
#
DO q1
Tqqjj(q1,q,j1,j) = Vxqjj(mu,q,j1,j)*cb(mu,q1)
PUT Vqqjj(q1,q,j1,j) += Tqqjj(q1,q,j1,j)
ENDDO q1
#
ENDDO j1
ENDDO j
#
ENDPARDO mu, q
#
execute sip_barrier Vblock
DELETE Vxpjj
DELETE Vxqjj
#
# ------------------------------------------------------------------------
#
ENDPROC TRAN_XXJJ
#
# ------------------------------------------------------------------------
#
# ------------------------------------------------------------------------
#
PROC TRAN_IXXI
#
# ------------------------------------------------------------------------
#
CREATE Vixpi
execute sip_barrier Vblock
PARDO mu, nu
#
DO i
DO i1
#
GET Vixxi(i,mu,nu,i1)
#
DO p
Tixpi(i,mu,p,i1) = Vixxi(i,mu,nu,i1)*ca(nu,p)
PUT Vixpi(i,mu,p,i1) += Tixpi(i,mu,p,i1)
ENDDO p
#
ENDDO i1
ENDDO i
#
ENDPARDO mu, nu
#
CREATE Vippi
execute sip_barrier Vblock
DELETE Vixxi
#
PARDO mu, p
#
DO i
DO i1
#
GET Vixpi(i,mu,p,i1)
#
DO p1
Tippi(i,p1,p,i1) = Vixpi(i,mu,p,i1)*ca(mu,p1)
PUT Vippi(i,p1,p,i1) += Tippi(i,p1,p,i1)
ENDDO p1
#
ENDDO i1
ENDDO i
#
ENDPARDO mu, p
#
execute sip_barrier Vblock
DELETE Vixpi
#
# ------------------------------------------------------------------------
#
ENDPROC TRAN_IXXI
#
# ------------------------------------------------------------------------
#
# ------------------------------------------------------------------------
#
PROC TRAN_XIXI
#
# ------------------------------------------------------------------------
#
CREATE Vxipi
CREATE Vpipi
execute sip_barrier Vblock
PARDO mu, nu
#
DO i
DO i1
#
GET Vxixi(mu,i,nu,i1)
#
DO p
Txipi(mu,i,p,i1) = Vxixi(mu,i,nu,i1)*ca(nu,p)
PUT Vxipi(mu,i,p,i1) += Txipi(mu,i,p,i1)
ENDDO p
#
ENDDO i1
ENDDO i
#
ENDPARDO mu, nu
#
execute sip_barrier Vblock
DELETE Vxixi
#
PARDO mu, p
#
DO i
DO i1
#
GET Vxipi(mu,i,p,i1)
#
DO p1
Tpipi(p1,i,p,i1) = Vxipi(mu,i,p,i1)*ca(mu,p1)
PUT Vpipi(p1,i,p,i1) += Tpipi(p1,i,p,i1)
ENDDO p1
#
ENDDO i1
ENDDO i
#
ENDPARDO mu, p
#
execute sip_barrier Vblock
DELETE Vxipi
#
# ------------------------------------------------------------------------
#
ENDPROC TRAN_XIXI
#
# ------------------------------------------------------------------------
#
# ------------------------------------------------------------------------
#
PROC TRAN_JXXJ
#
# ------------------------------------------------------------------------
#
CREATE Vjxqj
execute sip_barrier Vblock
PARDO mu, nu
#
DO j
DO j1
#
GET Vjxxj(j,mu,nu,j1)
#
DO q
Tjxqj(j,mu,q,j1) = Vjxxj(j,mu,nu,j1)*cb(nu,q)
PUT Vjxqj(j,mu,q,j1) += Tjxqj(j,mu,q,j1)
ENDDO q
#
ENDDO j1
ENDDO j
#
ENDPARDO mu, nu
#
CREATE Vjqqj
execute sip_barrier Vblock
DELETE Vjxxj
#
PARDO mu, q
#
DO j
DO j1
#
GET Vjxqj(j,mu,q,j1)
#
DO q1
Tjqqj(j,q1,q,j1) = Vjxqj(j,mu,q,j1)*cb(mu,q1)
PUT Vjqqj(j,q1,q,j1) += Tjqqj(j,q1,q,j1)
ENDDO q1
#
ENDDO j1
ENDDO j
#
ENDPARDO mu, q
#
execute sip_barrier Vblock
DELETE Vjxqj
#
# ------------------------------------------------------------------------
#
ENDPROC TRAN_JXXJ
#
# ------------------------------------------------------------------------
#
# ------------------------------------------------------------------------
#
PROC TRAN_XJXJ
#
# ------------------------------------------------------------------------
#
CREATE Vxjqj
execute sip_barrier Vblock
PARDO mu, nu
#
DO j
DO j1
#
GET Vxjxj(mu,j,nu,j1)
#
DO q
Txjqj(mu,j,q,j1) = Vxjxj(mu,j,nu,j1)*cb(nu,q)
PUT Vxjqj(mu,j,q,j1) += Txjqj(mu,j,q,j1)
ENDDO q
#
ENDDO j1
ENDDO j
#
ENDPARDO mu, nu
#
CREATE Vqjqj
execute sip_barrier Vblock
DELETE Vxjxj
#
PARDO mu, q
#
DO j
DO j1
#
GET Vxjqj(mu,j,q,j1)
#
DO q1
Tqjqj(q1,j,q,j1) = Vxjqj(mu,j,q,j1)*cb(mu,q1)
PUT Vqjqj(q1,j,q,j1) += Tqjqj(q1,j,q,j1)
ENDDO q1
#
ENDDO j1
ENDDO j
#
ENDPARDO mu, q
#
execute sip_barrier Vblock
DELETE Vxjqj
#
# ------------------------------------------------------------------------
#
ENDPROC TRAN_XJXJ
#
# ------------------------------------------------------------------------
#
# ------------------------------------------------------------------------
#
PROC TRAN_IXXJ
#
# ------------------------------------------------------------------------
#
CREATE Vixqj
execute sip_barrier Vblock
PARDO mu, nu
#
DO i
DO j
#
GET Vixxj(i,mu,nu,j)
#
DO q
Tixqj(i,mu,q,j) = Vixxj(i,mu,nu,j)*cb(nu,q)
PUT Vixqj(i,mu,q,j) += Tixqj(i,mu,q,j)
ENDDO q
#
ENDDO j
ENDDO i
#
ENDPARDO mu, nu
#
CREATE Vipqj
execute sip_barrier Vblock
DELETE Vixxj
#
PARDO mu, q
#
DO i
DO j
#
GET Vixqj(i,mu,q,j)
#
DO p
Tipqj(i,p,q,j) = Vixqj(i,mu,q,j)*ca(mu,p)
PUT Vipqj(i,p,q,j) += Tipqj(i,p,q,j)
ENDDO p
#
ENDDO j
ENDDO i
#
ENDPARDO mu, q
#
execute sip_barrier Vblock
DELETE Vixqj
#
# ------------------------------------------------------------------------
#
ENDPROC TRAN_IXXJ
#
# ------------------------------------------------------------------------
#
# ------------------------------------------------------------------------
#
PROC TRAN_XIXJ
#
# ------------------------------------------------------------------------
#
CREATE Vxiqj
execute sip_barrier Vblock
PARDO mu, nu
#
DO i
DO j
#
GET Vxixj(mu,i,nu,j)
#
DO q
Txiqj(mu,i,q,j) = Vxixj(mu,i,nu,j)*cb(nu,q)
PUT Vxiqj(mu,i,q,j) += Txiqj(mu,i,q,j)
ENDDO q
#
ENDDO j
ENDDO i
#
ENDPARDO mu, nu
#
CREATE Vpiqj
execute sip_barrier Vblock
DELETE Vxixj
#
PARDO mu, q
#
DO i
DO j
#
GET Vxiqj(mu,i,q,j)
#
DO p
Tpiqj(p,i,q,j) = Vxiqj(mu,i,q,j)*ca(mu,p)
PUT Vpiqj(p,i,q,j) += Tpiqj(p,i,q,j)
ENDDO p
#
ENDDO j
ENDDO i
#
ENDPARDO mu, q
#
execute sip_barrier Vblock
DELETE Vxiqj
#
# ------------------------------------------------------------------------
#
ENDPROC TRAN_XIXJ
#
# ------------------------------------------------------------------------
#
# ------------------------------------------------------------------------
#
PROC TRAN_UHF_P1
#
CALL TRAN_XXOO
CALL TRAN_XXII
CALL TRAN_XXJJ
CALL TRAN_IXXI
CALL TRAN_XIXI
CALL TRAN_JXXJ
CALL TRAN_XJXJ
CALL TRAN_IXXJ
CALL TRAN_XIXJ
CALL TRAN_XXXX
#
ENDPROC TRAN_UHF_P1
#
# ------------------------------------------------------------------------
#
# ------------------------------------------------------------------------
#
PROC IGUESS_UHF
#
# ------------------------------------------------------------------------
#
PARDO a, a1, i, i1
#
GET Vpipi(a,i,a1,i1)
GET Vpipi(a,i1,a1,i)
#
Taiai(a,i,a1,i1) = Vpipi(a,i1,a1,i)
T1aiai(a,i,a1,i1) = Vpipi(a,i,a1,i1)
T1aiai(a,i,a1,i1) -= Taiai(a,i,a1,i1)
#
execute energy_denominator T1aiai
PUT T2old_aa(a,i,a1,i1) = T1aiai(a,i,a1,i1)
#
ENDPARDO a, a1, i, i1
#
PARDO b, b1, j, j1
#
GET Vqjqj(b,j,b1,j1)
GET Vqjqj(b,j1,b1,j)
#
Tbjbj(b,j,b1,j1) = Vqjqj(b,j1,b1,j)
Tbjbj(b,j,b1,j1) -= Vqjqj(b,j,b1,j1)
Tbjbj(b,j,b1,j1) *= -1.0
#
execute energy_denominator Tbjbj
PUT T2old_bb(b,j,b1,j1) = Tbjbj(b,j,b1,j1)
#
ENDPARDO b, b1, j, j1
#
PARDO a, b, i, j
#
GET Vpiqj(a,i,b,j)
#
Taibj(a,i,b,j) = Vpiqj(a,i,b,j)
#
execute energy_denominator Taibj
PUT T2old_ab(a,i,b,j) = Taibj(a,i,b,j)
#
# t1a_old(a,i) = 0.0
# t1b_old(b,j) = 0.0
#
ENDPARDO a, b, i, j
#
# ------------------------------------------------------------------------
#
ENDPROC IGUESS_UHF
#
# ------------------------------------------------------------------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC TAUAA
# ----------
#
PARDO a, i, a1, i1
#
GET T2old_aa(a,i,a1,i1)
#
GET t1a_old(a1,i1)
GET t1a_old(a1,i)
GET t1a_old(a,i1)
GET t1a_old(a,i)
#
tai(a1,i1) = t1a_old(a1,i1)
tmp1_aiai(a,i,a1,i1) = t1a_old(a,i)^tai(a1,i1)
tai(a1,i) = t1a_old(a1,i)
tmp2_aiai(a,i,a1,i1) = t1a_old(a,i1)^tai(a1,i)
#
tmp1_aiai(a,i,a1,i1) += T2old_aa(a,i,a1,i1)
tmp1_aiai(a,i,a1,i1) -= tmp2_aiai(a,i,a1,i1)
PUT Tau_aa(a,i,a1,i1) = tmp1_aiai(a,i,a1,i1)
#
ENDPARDO a, i, a1, i1
#
ENDPROC TAUAA
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC TAUBB
# ----------
#
PARDO b, j, b1, j1
#
GET T2old_bb(b,j,b1,j1)
GET t1b_old(b1,j1)
GET t1b_old(b1,j)
GET t1b_old(b,j1)
GET t1b_old(b,j)
#
tbj(b1,j1) = t1b_old(b1,j1)
tmp1_bjbj(b,j,b1,j1) = t1b_old(b,j)^tbj(b1,j1)
tbj(b1,j) = t1b_old(b1,j)
tmp2_bjbj(b,j,b1,j1) = t1b_old(b,j1)^tbj(b1,j)
#
tmp1_bjbj(b,j,b1,j1) += T2old_bb(b,j,b1,j1)
tmp1_bjbj(b,j,b1,j1) -= tmp2_bjbj(b,j,b1,j1)
PUT Tau_bb(b,j,b1,j1) = tmp1_bjbj(b,j,b1,j1)
#
ENDPARDO b, j, b1, j1
#
ENDPROC TAUBB
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC TAUAB
# ----------
#
PARDO a, i, b, j
#
GET T2old_ab(a,i,b,j)
GET t1a_old(a,i)
GET t1b_old(b,j)
#
tmp1_aibj(a,i,b,j) = t1a_old(a,i)^t1b_old(b,j)
#
tmp1_aibj(a,i,b,j) += T2old_ab(a,i,b,j)
PUT Tau_ab(a,i,b,j) = tmp1_aibj(a,i,b,j)
#
ENDPARDO a, i, b, j
#
ENDPROC TAUAB
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC TAUPAA
# -----------
#
PARDO a, i, a1, i1
#
GET T2old_aa(a,i,a1,i1)
GET t1a_old(a1,i1)
GET t1a_old(a1,i)
GET t1a_old(a,i1)
GET t1a_old(a,i)
#
tai(a1,i1) = t1a_old(a1,i1)
tmp1_aiai(a,i,a1,i1) = t1a_old(a,i)^tai(a1,i1)
tai(a1,i) = t1a_old(a1,i)
tmp2_aiai(a,i,a1,i1) = t1a_old(a,i1)^tai(a1,i)
tmp1_aiai(a,i,a1,i1) -= tmp2_aiai(a,i,a1,i1)
tmp1_aiai(a,i,a1,i1) *= 0.5
#
tmp1_aiai(a,i,a1,i1) += T2old_aa(a,i,a1,i1)
PUT Taup_aa(a,i,a1,i1) = tmp1_aiai(a,i,a1,i1)
#
ENDPARDO a, i, a1, i1
#
ENDPROC TAUPAA
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC TAUPBB
# -----------
#
PARDO b, j, b1, j1
#
GET T2old_bb(b,j,b1,j1)
GET t1b_old(b1,j1)
GET t1b_old(b1,j)
GET t1b_old(b,j1)
GET t1b_old(b,j)
#
tbj(b1,j1) = t1b_old(b1,j1)
tmp1_bjbj(b,j,b1,j1) = t1b_old(b,j)^tbj(b1,j1)
tbj(b1,j) = t1b_old(b1,j)
tmp2_bjbj(b,j,b1,j1) = t1b_old(b,j1)^tbj(b1,j)
#
tmp1_bjbj(b,j,b1,j1) -= tmp2_bjbj(b,j,b1,j1)
tmp1_bjbj(b,j,b1,j1) *= 0.5
#
tmp1_bjbj(b,j,b1,j1) += T2old_bb(b,j,b1,j1)
PUT Taup_bb(b,j,b1,j1) = tmp1_bjbj(b,j,b1,j1)
#
ENDPARDO b, j, b1, j1
#
ENDPROC TAUPBB
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC TAUPAB
# -----------
#
PARDO a, i, b, j
#
GET T2old_ab(a,i,b,j)
GET t1a_old(a,i)
GET t1b_old(b,j)
#
tmp1_aibj(a,i,b,j) = t1a_old(a,i)^t1b_old(b,j)
tmp1_aibj(a,i,b,j) *= 0.5
#
tmp1_aibj(a,i,b,j) += T2old_ab(a,i,b,j)
PUT Taup_ab(a,i,b,j) = tmp1_aibj(a,i,b,j)
#
ENDPARDO a, i, b, j
#
ENDPROC TAUPAB
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC TAU
#
CALL TAUAA
CALL TAUBB
CALL TAUAB
#
CALL TAUPAA
CALL TAUPBB
CALL TAUPAB
#
ENDPROC TAU
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC FAEA
# ----------
#
PARDO a, a1
#
Tae_a(a,a1) = 0.0
#
DO i
DO a3
#
GET Vpppp(a1,a,a3,i)
GET Vpppp(a3,a,a1,i)
GET t1a_old(a3,i)
#
Taa(a,a1) = Vpppp(a1,a,a3,i)*t1a_old(a3,i)
T1aa(a,a1) = Vpppp(a3,a,a1,i)*t1a_old(a3,i)
#
Tae_a(a,a1) += Taa(a,a1)
Tae_a(a,a1) -= T1aa(a,a1)
#
ENDDO a3
ENDDO i
#
DO j
DO b
#
GET Vppqq(a1,a,b,j)
GET t1b_old(b,j)
#
Taa(a,a1) = Vppqq(a1,a,b,j)*t1b_old(b,j)
#
Tae_a(a,a1) += Taa(a,a1)
#
ENDDO b
ENDDO j
#
DO i
DO i1
DO a2
#
GET Taup_aa(a,i,a2,i1)
GET Vpipi(a1,i,a2,i1)
GET Vpipi(a1,i1,a2,i)
#
Taiai(a1,i,a2,i1) = Vpipi(a1,i1,a2,i)
Taiai(a1,i,a2,i1) -= Vpipi(a1,i,a2,i1)
#
Taa(a,a1) = Taup_aa(a,i,a2,i1)*Taiai(a1,i,a2,i1)
Taa(a,a1) *= 0.5
#
Tae_a(a,a1) += Taa(a,a1)
#
ENDDO a2
ENDDO i1
ENDDO i
#
DO i
DO j
DO b
#
GET Taup_ab(a,i,b,j)
GET Vpiqj(a1,i,b,j)
#
Taa(a,a1) = Taup_ab(a,i,b,j)*Vpiqj(a1,i,b,j)
#
Tae_a(a,a1) -= Taa(a,a1)
#
ENDDO b
ENDDO j
ENDDO i
#
PUT Fae_a(a,a1) = Tae_a(a,a1)
#
ENDPARDO a, a1
#
ENDPROC FAEA
# -------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC FAEB
# ----------
#
PARDO b, b1
#
Tae_b(b,b1) = 0.0
#
DO j
DO b3
#
GET Vqqqq(b1,b,b3,j)
GET Vqqqq(b3,b,b1,j)
GET t1b_old(b3,j)
#
Tbb(b,b1) = Vqqqq(b1,b,b3,j)*t1b_old(b3,j)
T1bb(b,b1) = Vqqqq(b3,b,b1,j)*t1b_old(b3,j)
#
Tae_b(b,b1) += Tbb(b,b1)
Tae_b(b,b1) -= T1bb(b,b1)
#
ENDDO b3
ENDDO j
#
DO i
DO a
#
GET Vipqq(i,a,b,b1)
GET t1a_old(a,i)
#
Tbb(b,b1) = Vipqq(i,a,b,b1)*t1a_old(a,i)
#
Tae_b(b,b1) += Tbb(b,b1)
#
ENDDO a
ENDDO i
#
DO j
DO j1
DO b2
#
GET Taup_bb(b,j,b2,j1)
GET Vqjqj(b1,j,b2,j1)
GET Vqjqj(b1,j1,b2,j)
#
Tbjbj(b1,j,b2,j1) = Vqjqj(b1,j1,b2,j)
Tbjbj(b1,j,b2,j1) -= Vqjqj(b1,j,b2,j1)
#
Tbb(b,b1) = Taup_bb(b,j,b2,j1)*Tbjbj(b1,j,b2,j1)
Tbb(b,b1) *= 0.5
#
Tae_b(b,b1) += Tbb(b,b1)
#
ENDDO b2
ENDDO j1
ENDDO j
#
DO j
DO i
DO a
#
GET Taup_ab(a,i,b,j)
GET Vpiqj(a,i,b1,j)
#
Tbb(b,b1) = Taup_ab(a,i,b,j)*Vpiqj(a,i,b1,j)
#
Tae_b(b,b1) -= Tbb(b,b1)
#
ENDDO a
ENDDO i
ENDDO j
#
PUT Fae_b(b,b1) = Tae_b(b,b1)
#
ENDPARDO b, b1
#
ENDPROC FAEB
# -------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC FAE
# --------
CALL FAEA
CALL FAEB
ENDPROC FAE
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC FMEA
# ----------
#
PARDO i, a
#
Tme_a(i,a) = 0.0
#
DO i1
DO a1
#
GET Vpipi(a,i,a1,i1)
GET Vpipi(a,i1,a1,i)
GET t1a_old(a1,i1)
#
Tpipi(a,i1,a1,i) = Vpipi(a,i,a1,i1)
Tpipi(a,i1,a1,i) -= Vpipi(a,i1,a1,i)
#
Tia(i,a) = Tpipi(a,i1,a1,i)*t1a_old(a1,i1)
#
Tme_a(i,a) += Tia(i,a)
#
ENDDO a1
ENDDO i1
#
DO j
DO b
#
GET Vpiqj(a,i,b,j)
GET t1b_old(b,j)
#
Tia(i,a) = Vpiqj(a,i,b,j)*t1b_old(b,j)
#
Tme_a(i,a) += Tia(i,a)
#
ENDDO b
ENDDO j
#
PUT Fme_a(i,a) = Tme_a(i,a)
#
ENDPARDO i, a
#
ENDPROC FMEA
# -------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC FMEB
# ----------
#
PARDO j, b
#
Tme_b(j,b) = 0.0
#
DO j1
DO b1
#
GET Vqjqj(b,j,b1,j1)
GET Vqjqj(b,j1,b1,j)
#
Tqjqj(b,j1,b1,j) = Vqjqj(b,j,b1,j1)
Tqjqj(b,j1,b1,j) -= Vqjqj(b,j1,b1,j)
#
GET t1b_old(b1,j1)
Tjb(j,b) = Tqjqj(b,j1,b1,j)*t1b_old(b1,j1)
#
Tme_b(j,b) += Tjb(j,b)
#
ENDDO b1
ENDDO j1
#
DO i
DO a
#
GET Vpiqj(a,i,b,j)
GET t1a_old(a,i)
#
Tjb(j,b) = Vpiqj(a,i,b,j)*t1a_old(a,i)
#
Tme_b(j,b) += Tjb(j,b)
#
ENDDO a
ENDDO i
#
PUT Fme_b(j,b) = Tme_b(j,b)
#
ENDPARDO j, b
#
ENDPROC FMEB
# -------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC FME
# ----------
CALL FMEA
CALL FMEB
ENDPROC FME
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC FMIA
# ----------
#
PARDO i1, i
#
Tmi_a(i1,i) = 0.0
#
DO a
DO i2
#
GET Vpipi(a,i2,i,i1)
GET Vpipi(i,i2,a,i1)
GET t1a_old(a,i2)
#
Tii(i1,i) = Vpipi(a,i2,i,i1)*t1a_old(a,i2)
T1ii(i1,i) = Vpipi(i,i2,a,i1)*t1a_old(a,i2)
#
Tmi_a(i1,i) += Tii(i1,i)
Tmi_a(i1,i) -= T1ii(i1,i)
#
ENDDO i2
ENDDO a
#
DO b
DO j
#
GET Vpiqj(i,i1,b,j)
GET t1b_old(b,j)
#
Tii(i1,i) = Vpiqj(i,i1,b,j)*t1b_old(b,j)
#
Tmi_a(i1,i) += Tii(i1,i)
#
ENDDO j
ENDDO b
#
DO i2
DO a
DO a2
#
GET Vpipi(a2,i1,a,i2)
GET Vpipi(a2,i2,a,i1)
GET Taup_aa(a2,i,a,i2)
#
Tpipi(a2,i2,a,i1) = Vpipi(a2,i1,a,i2)
Tpipi(a2,i2,a,i1) -= Vpipi(a2,i2,a,i1)
#
Tii(i1,i) = Tpipi(a2,i2,a,i1)*Taup_aa(a2,i,a,i2)
Tii(i1,i) *= 0.5
#
Tmi_a(i1,i) += Tii(i1,i)
#
ENDDO a2
ENDDO a
ENDDO i2
#
DO j
DO b
DO a
#
GET Vpiqj(a,i1,b,j)
GET Taup_ab(a,i,b,j)
#
Tii(i1,i) = Taup_ab(a,i,b,j)*Vpiqj(a,i1,b,j)
# Tii(i1,i) *= 0.5
#
Tmi_a(i1,i) += Tii(i1,i)
#
ENDDO a
ENDDO b
ENDDO j
#
PUT Fmi_a(i1,i) = Tmi_a(i1,i)
#
ENDPARDO i1, i
#
ENDPROC FMIA
# -------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC FMIB
# ----------
#
PARDO j1, j
#
Tmi_b(j1,j) = 0.0
#
DO b
DO j2
#
GET Vqjqj(b,j2,j,j1)
GET Vqjqj(j,j2,b,j1)
GET t1b_old(b,j2)
#
Tjj(j1,j) = Vqjqj(b,j2,j,j1)*t1b_old(b,j2)
T1jj(j1,j) = Vqjqj(j,j2,b,j1)*t1b_old(b,j2)
#
Tmi_b(j1,j) += Tjj(j1,j)
Tmi_b(j1,j) -= T1jj(j1,j)
#
ENDDO j2
ENDDO b
#
DO a
DO i
#
GET Vpiqj(a,i,j,j1)
GET t1a_old(a,i)
#
Tjj(j1,j) = Vpiqj(a,i,j,j1)*t1a_old(a,i)
#
Tmi_b(j1,j) += Tjj(j1,j)
#
ENDDO i
ENDDO a
#
DO j2
DO b
DO b2
#
GET Vqjqj(b2,j1,b,j2)
GET Vqjqj(b2,j2,b,j1)
GET Taup_bb(b2,j,b,j2)
#
Tqjqj(b2,j2,b,j1) = Vqjqj(b2,j1,b,j2)
Tqjqj(b2,j2,b,j1) -= Vqjqj(b2,j2,b,j1)
#
Tjj(j1,j) = Tqjqj(b2,j2,b,j1)*Taup_bb(b2,j,b,j2)
Tjj(j1,j) *= 0.5
#
Tmi_b(j1,j) += Tjj(j1,j)
#
ENDDO b2
ENDDO b
ENDDO j2
#
DO i
DO a
DO b
#
GET Vpiqj(a,i,b,j1)
GET Taup_ab(a,i,b,j)
#
Tjj(j1,j) = Taup_ab(a,i,b,j)*Vpiqj(a,i,b,j1)
# Tjj(j1,j) *= 0.5
#
Tmi_b(j1,j) += Tjj(j1,j)
#
ENDDO b
ENDDO a
ENDDO i
#
PUT Fmi_b(j1,j) = Tmi_b(j1,j)
#
ENDPARDO j1, j
#
ENDPROC FMIB
# -------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC FMI
# ----------
CALL FMIA
CALL FMIB
ENDPROC FMI
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# In the procedure T1ANEW all contributions to the singles amplitude t1a
# are computed.
#
PROC T1ANEW
# -----------
#
PARDO a, i
#
tai(a,i) = 0.0
#
DO a1
#
GET t1a_old(a1,i)
GET Fae_a(a,a1)
t1ai(a,i) = t1a_old(a1,i)*Fae_a(a,a1)
tai(a,i) += t1ai(a,i)
#
ENDDO a1
#
DO i1
#
GET t1a_old(a,i1)
GET Fmi_a(i1,i)
t1ai(a,i) = t1a_old(a,i1)*Fmi_a(i1,i)
tai(a,i) -= t1ai(a,i)
#
ENDDO i1
#
DO a1
DO i1
#
GET T2old_aa(a,i,a1,i1)
GET Fme_a(i1,a1)
t1ai(a,i) = T2old_aa(a,i,a1,i1)*Fme_a(i1,a1)
tai(a,i) += t1ai(a,i)
#
ENDDO i1
ENDDO a1
#
DO b
DO j
#
GET T2old_ab(a,i,b,j)
GET Fme_b(j,b)
t1ai(a,i) = T2old_ab(a,i,b,j)*Fme_b(j,b)
tai(a,i) += t1ai(a,i)
#
ENDDO j
ENDDO b
#
DO a1
DO i1
#
GET Vppii(a,a1,i1,i)
GET Vippi(i1,a1,a,i)
GET t1a_old(a1,i1)
#
Tpppp(i1,a1,a,i) = Vppii(a,a1,i1,i)
Tpppp(i1,a1,a,i) -= Vippi(i1,a1,a,i)
#
t1ai(a,i) = Tpppp(i1,a1,a,i)*t1a_old(a1,i1)
tai(a,i) -= t1ai(a,i)
#
ENDDO i1
ENDDO a1
#
DO b
DO j
#
GET Vipqj(i,a,b,j)
GET t1b_old(b,j)
t1ai(a,i) = Vipqj(i,a,b,j)*t1b_old(b,j)
tai(a,i) += t1ai(a,i)
#
ENDDO j
ENDDO b
#
DO a1
DO a2
DO i1
#
GET Vpppp(a2,a,a1,i1)
GET Vpppp(a1,a,a2,i1)
Tpppp(a2,a,a1,i1) = Vpppp(a2,a,a1,i1)
T1pppp(a2,a,a1,i1) = Vpppp(a1,a,a2,i1)
Tpppp(a2,a,a1,i1) -= T1pppp(a2,a,a1,i1)
#
GET t2old_aa(a1,i,a2,i1)
#
t1ai(a,i) = Tpppp(a2,a,a1,i1)*t2old_aa(a1,i,a2,i1)
t1ai(a,i) *= -0.5
tai(a,i) += t1ai(a,i)
#
ENDDO i1
ENDDO a2
ENDDO a1
#
DO a1
DO b
DO j
#
GET Vppqq(a1,a,b,j)
GET t2old_ab(a1,i,b,j)
#
t1ai(a,i) = Vppqq(a1,a,b,j)*t2old_ab(a1,i,b,j)
tai(a,i) += t1ai(a,i)
#
ENDDO j
ENDDO b
ENDDO a1
#
DO a1
DO i1
DO i2
#
GET Vpipi(a1,i2,i,i1)
GET Vpipi(a1,i1,i,i2)
Taiii(a1,i2,i,i1) = Vpipi(a1,i2,i,i1)
T1aiii(a1,i2,i,i1) = Vpipi(a1,i1,i,i2)
Taiii(a1,i2,i,i1) -= T1aiii(a1,i2,i,i1)
#
GET t2old_aa(a,i1,a1,i2)
#
t1ai(a,i) = Taiii(a1,i2,i,i1)*t2old_aa(a,i1,a1,i2)
t1ai(a,i) *= -0.5
tai(a,i) += t1ai(a,i)
#
ENDDO i2
ENDDO i1
ENDDO a1
#
DO b
DO i1
DO j
#
GET Vpiqj(i,i1,b,j)
GET t2old_ab(a,i1,b,j)
#
t1ai(a,i) = Vpiqj(i,i1,b,j)*t2old_ab(a,i1,b,j)
t1ai(a,i) *= -1.0
tai(a,i) += t1ai(a,i)
#
ENDDO j
ENDDO i1
ENDDO b
#
execute energy_denominator tai(a,i)
PUT t1a_new(a,i) = tai(a,i)
#
ENDPARDO a, i
#
ENDPROC T1ANEW
# --------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# In the procedure T1BNEW all contributions to the singles amplitude t1b
# are computed.
#
PROC T1BNEW
# -----------
#
PARDO b, j
#
tbj(b,j) = 0.0
#
DO b1
#
GET t1b_old(b1,j)
GET Fae_b(b,b1)
t1bj(b,j) = t1b_old(b1,j)*Fae_b(b,b1)
tbj(b,j) += t1bj(b,j)
#
ENDDO b1
#
DO j1
#
GET t1b_old(b,j1)
GET Fmi_b(j1,j)
t1bj(b,j) = t1b_old(b,j1)*Fmi_b(j1,j)
tbj(b,j) -= t1bj(b,j)
#
ENDDO j1
#
DO b1
DO j1
#
GET T2old_bb(b,j,b1,j1)
GET Fme_b(j1,b1)
t1bj(b,j) = T2old_bb(b,j,b1,j1)*Fme_b(j1,b1)
tbj(b,j) += t1bj(b,j)
#
ENDDO j1
ENDDO b1
#
DO a
DO i
#
GET T2old_ab(a,i,b,j)
GET Fme_a(i,a)
t1bj(b,j) = T2old_ab(a,i,b,j)*Fme_a(i,a)
tbj(b,j) += t1bj(b,j)
#
ENDDO i
ENDDO a
#
DO b1
DO j1
#
GET Vqqjj(b,b1,j1,j)
GET Vjqqj(j1,b1,b,j)
#
Tqqqq(j1,b1,b,j) = Vqqjj(b,b1,j1,j)
Tqqqq(j1,b1,b,j) -= Vjqqj(j1,b1,b,j)
#
GET t1b_old(b1,j1)
t1bj(b,j) = Tqqqq(j1,b1,b,j)*t1b_old(b1,j1)
tbj(b,j) -= t1bj(b,j)
#
ENDDO j1
ENDDO b1
#
DO a
DO i
#
GET Vipqj(i,a,b,j)
GET t1a_old(a,i)
#
t1bj(b,j) = Vipqj(i,a,b,j)*t1a_old(a,i)
tbj(b,j) += t1bj(b,j)
#
ENDDO i
ENDDO a
#
DO b1
DO b2
DO j1
#
GET Vqqqq(b2,b,b1,j1)
GET Vqqqq(b1,b,b2,j1)
Tqqqq(b2,b,b1,j1) = Vqqqq(b2,b,b1,j1)
T1qqqq(b2,b,b1,j1) = Vqqqq(b1,b,b2,j1)
Tqqqq(b2,b,b1,j1) -= T1qqqq(b2,b,b1,j1)
#
GET t2old_bb(b1,j,b2,j1)
#
t1bj(b,j) = Tqqqq(b2,b,b1,j1)*t2old_bb(b1,j,b2,j1)
t1bj(b,j) *= -0.5
tbj(b,j) += t1bj(b,j)
#
ENDDO j1
ENDDO b2
ENDDO b1
#
DO b1
DO a
DO i
#
GET Vipqq(i,a,b,b1)
GET t2old_ab(a,i,b1,j)
#
t1bj(b,j) = Vipqq(i,a,b,b1)*t2old_ab(a,i,b1,j)
tbj(b,j) += t1bj(b,j)
#
ENDDO i
ENDDO a
ENDDO b1
#
DO b1
DO j1
DO j2
#
GET Vqjqj(b1,j2,j,j1)
GET Vqjqj(b1,j1,j,j2)
Tqqqq(b1,j2,j,j1) = Vqjqj(b1,j2,j,j1)
T1qqqq(b1,j2,j,j1) = Vqjqj(b1,j1,j,j2)
Tqqqq(b1,j2,j,j1) -= T1qqqq(b1,j2,j,j1)
#
GET t2old_bb(b,j1,b1,j2)
#
t1bj(b,j) = Tqqqq(b1,j2,j,j1)*t2old_bb(b,j1,b1,j2)
t1bj(b,j) *= -0.5
tbj(b,j) += t1bj(b,j)
#
ENDDO j2
ENDDO j1
ENDDO b1
#
DO a
DO j1
DO i
#
GET Vpiqj(a,i,j,j1)
GET t2old_ab(a,i,b,j1)
#
t1bj(b,j) = Vpiqj(a,i,j,j1)*t2old_ab(a,i,b,j1)
t1bj(b,j) *= -1.0
tbj(b,j) += t1bj(b,j)
#
ENDDO i
ENDDO j1
ENDDO a
#
execute energy_denominator tbj(b,j)
PUT t1b_new(b,j) = tbj(b,j)
#
ENDPARDO b, j
#
ENDPROC T1BNEW
# --------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC WminjAA
#
PARDO i2, i, i3, i1
GET Vpipi(i2,i,i3,i1)
GET Vpipi(i2,i1,i3,i)
Tiiii(i2,i,i3,i1) = Vpipi(i2,i,i3,i1)
T1iiii(i2,i,i3,i1) = Vpipi(i2,i1,i3,i)
#
Tiiii(i2,i,i3,i1) -= T1iiii(i2,i,i3,i1)
PUT Wminj_aa(i2,i,i3,i1) += Tiiii(i2,i,i3,i1)
ENDPARDO i2,i,i3,i1
DO i2
DO i3
DO i
DO i1
#
Tiiii(i2,i,i3,i1) = 0.0
#
PARDO a
#
GET Vpipi(a,i3,i,i2)
GET Vpipi(a,i2,i,i3)
GET t1a_old(a,i1)
#
Taiii(a,i3,i,i2) = Vpipi(a,i3,i,i2)
T1aiii(a,i3,i,i2) = Vpipi(a,i2,i,i3)
Taiii(a,i3,i,i2) -= T1aiii(a,i3,i,i2)
#
T1iiii(i2,i,i3,i1) = Taiii(a,i3,i,i2)*t1a_old(a,i1)
#
Tiiii(i2,i,i3,i1) += T1iiii(i2,i,i3,i1)
#
ENDPARDO a
#
PARDO a
#
GET Vpipi(a,i3,i1,i2)
GET Vpipi(a,i2,i1,i3)
GET t1a_old(a,i)
#
Taiii(a,i3,i1,i2) = Vpipi(a,i3,i1,i2)
T1aiii(a,i3,i1,i2) = Vpipi(a,i2,i1,i3)
Taiii(a,i3,i1,i2) -= T1aiii(a,i3,i1,i2)
#
T1iiii(i2,i,i3,i1) = Taiii(a,i3,i1,i2)*t1a_old(a,i)
#
Tiiii(i2,i,i3,i1) -= T1iiii(i2,i,i3,i1)
#
ENDPARDO a
#
PARDO a, a1
#
GET Tau_aa(a,i,a1,i1)
GET Vpipi(a,i2,a1,i3)
GET Vpipi(a,i3,a1,i2)
#
Taiai(a,i2,a1,i3) = Vpipi(a,i2,a1,i3)
T1aiai(a,i2,a1,i3) = Vpipi(a,i3,a1,i2)
Taiai(a,i2,a1,i3) -= T1aiai(a,i2,a1,i3)
#
T1iiii(i2,i,i3,i1) = Taiai(a,i2,a1,i3)*Tau_aa(a,i,a1,i1)
T1iiii(i2,i,i3,i1)*= 0.25
#
Tiiii(i2,i,i3,i1) += T1iiii(i2,i,i3,i1)
#
ENDPARDO a, a1
#
PUT Wminj_aa(i2,i,i3,i1) += Tiiii(i2,i,i3,i1)
#
ENDDO i1
ENDDO i
ENDDO i3
ENDDO i2
#
ENDPROC WminjAA
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC WminjBB
#
PARDO j, j1, j2, j3
GET Vqjqj(j2,j,j3,j1)
GET Vqjqj(j2,j1,j3,j)
Tjjjj(j2,j,j3,j1) = Vqjqj(j2,j,j3,j1)
T1jjjj(j2,j,j3,j1) = Vqjqj(j2,j1,j3,j)
Tjjjj(j2,j,j3,j1) -= T1jjjj(j2,j,j3,j1)
PUT Wminj_bb(j2,j,j3,j1) += Tjjjj(j2,j,j3,j1)
ENDPARDO j, j1, j2, j3
#
DO j2
DO j3
DO j
DO j1
#
Tjjjj(j2,j,j3,j1) = 0.0
#
PARDO b
#
GET Vqjqj(b,j3,j,j2)
GET Vqjqj(b,j2,j,j3)
Tbjjj(b,j3,j,j2) = Vqjqj(b,j3,j,j2)
T1bjjj(b,j3,j,j2) = Vqjqj(b,j2,j,j3)
Tbjjj(b,j3,j,j2) -= T1bjjj(b,j3,j,j2)
#
GET t1b_old(b,j1)
T1jjjj(j2,j,j3,j1) = Tbjjj(b,j3,j,j2)*t1b_old(b,j1)
#
Tjjjj(j2,j,j3,j1) += T1jjjj(j2,j,j3,j1)
#
ENDPARDO b
#
PARDO b
#
GET Vqjqj(b,j3,j1,j2)
GET Vqjqj(b,j2,j1,j3)
Tbjjj(b,j3,j1,j2) = Vqjqj(b,j3,j1,j2)
T1bjjj(b,j3,j1,j2) = Vqjqj(b,j2,j1,j3)
Tbjjj(b,j3,j1,j2) -= T1bjjj(b,j3,j1,j2)
#
GET t1b_old(b,j)
T1jjjj(j2,j,j3,j1) = Tbjjj(b,j3,j1,j2)*t1b_old(b,j)
#
Tjjjj(j2,j,j3,j1) -= T1jjjj(j2,j,j3,j1)
#
ENDPARDO b
#
PARDO b, b1
#
GET Tau_bb(b,j,b1,j1)
GET Vqjqj(b,j2,b1,j3)
GET Vqjqj(b,j3,b1,j2)
#
Tbjbj(b,j2,b1,j3) = Vqjqj(b,j2,b1,j3)
T1bjbj(b,j2,b1,j3) = Vqjqj(b,j3,b1,j2)
Tbjbj(b,j2,b1,j3) -= T1bjbj(b,j2,b1,j3)
#
T1jjjj(j2,j,j3,j1) = Tbjbj(b,j2,b1,j3)*Tau_bb(b,j,b1,j1)
T1jjjj(j2,j,j3,j1)*= 0.25
#
Tjjjj(j2,j,j3,j1) += T1jjjj(j2,j,j3,j1)
#
ENDPARDO b, b1
#
PUT Wminj_bb(j2,j,j3,j1) += Tjjjj(j2,j,j3,j1)
#
ENDDO j1
ENDDO j
ENDDO j3
ENDDO j2
#
ENDPROC WminjBB
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC WminjAB
#
PARDO i, i1, j, j1
#
GET Vpiqj(i1,i,j1,j)
Tiijj(i1,i,j1,j) = Vpiqj(i1,i,j1,j)
PUT Wminj_ab(i1,i,j1,j) += Tiijj(i1,i,j1,j)
#
ENDPARDO i, i1, j, j1
#
DO i1
DO i
DO j1
DO j
#
Tiijj(i1,i,j1,j) = 0.0
#
PARDO b
#
GET Vpiqj(i,i1,b,j1)
GET t1b_old(b,j)
T1iijj(i1,i,j1,j) = Vpiqj(i,i1,b,j1)*t1b_old(b,j)
#
Tiijj(i1,i,j1,j) += T1iijj(i1,i,j1,j)
#
ENDPARDO b
#
PARDO a
#
GET Vpiqj(a,i1,j,j1)
GET t1a_old(a,i)
#
T1iijj(i1,i,j1,j) = Vpiqj(a,i1,j,j1)*t1a_old(a,i)
#
Tiijj(i1,i,j1,j) += T1iijj(i1,i,j1,j)
#
ENDPARDO a
#
PARDO a, b
#
GET Tau_ab(a,i,b,j)
GET Vpiqj(a,i1,b,j1)
#
T1iijj(i1,i,j1,j) = Tau_ab(a,i,b,j)*Vpiqj(a,i1,b,j1)
T1iijj(i1,i,j1,j)*= 0.5
#
Tiijj(i1,i,j1,j) += T1iijj(i1,i,j1,j)
#
ENDPARDO a, b
#
PUT Wminj_ab(i1,i,j1,j) += Tiijj(i1,i,j1,j)
#
ENDDO j
ENDDO j1
ENDDO i
ENDDO i1
#
ENDPROC WminjAB
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC WMINJ
#
CREATE Wminj_aa
CREATE Wminj_ab
CREATE Wminj_bb
EXECUTE SIP_BARRIER Wminj_bb
#
CALL WminjAA
CALL WminjAB
CALL WminjBB
EXECUTE SIP_BARRIER Wminj_bb
#
ENDPROC WMINJ
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# In PROCEDURE T2NEWAA the new amplitudes T2new_aa are computed. Contributions
# involving large two-particle intermediates are computed in the corresponding
# procedures where these intermediates(temp) are computed. Thus the
# intermediate Wminj is stored and its contribution computed here.
#
# Contributions coming from P_(ij)P_(ab)t^e_i t^a_m <mb||ej> are computed
# elsewhere.
#
# The new amplitudes T2new_aa are FIRST updated in this procedure and
# therefore created at the begining of the procedure.
#
PROC T2NEWAA
# ------------
#
CREATE T2new_aa
EXECUTE SIP_BARRIER T2NEW_AA
#
PARDO a, i, a1, i1
#
GET Vpipi(a,i,a1,i1)
GET Vpipi(a,i1,a1,i)
#
Taiai(a,i,a1,i1) = Vpipi(a,i,a1,i1)
T2aiai(a,i,a1,i1) = Vpipi(a,i1,a1,i)
Taiai(a,i,a1,i1) -= T2aiai(a,i,a1,i1)
#
DO a2
#
tmp_aa(a1,a2) = 0.0
#
DO i2
#
GET t1a_old(a1,i2)
GET Fme_a(i2,a2)
tmp1_aa(a1,a2) = t1a_old(a1,i2)*Fme_a(i2,a2)
tmp1_aa(a1,a2) *= -0.5
tmp_aa(a1,a2) += tmp1_aa(a1,a2)
#
ENDDO i2
#
GET T2old_aa(a,i,a2,i1)
GET Fae_a(a1,a2)
tmp_aa(a1,a2) += Fae_a(a1,a2)
#
T1aiai(a,i,a1,i1) = T2old_aa(a,i,a2,i1)*tmp_aa(a1,a2)
Taiai(a,i,a1,i1) += T1aiai(a,i,a1,i1)
#
ENDDO a2
#
DO a2
#
tmp_aa(a,a2) = 0.0
#
DO i2
#
GET t1a_old(a,i2)
GET Fme_a(i2,a2)
tmp1_aa(a,a2) = t1a_old(a,i2)*Fme_a(i2,a2)
tmp1_aa(a,a2) *= -0.5
tmp_aa(a,a2) += tmp1_aa(a,a2)
#
ENDDO i2
#
GET T2old_aa(a1,i,a2,i1)
GET Fae_a(a,a2)
tmp_aa(a,a2) += Fae_a(a,a2)
#
T1aiai(a,i,a1,i1) = T2old_aa(a1,i,a2,i1)*tmp_aa(a,a2)
Taiai(a,i,a1,i1) -= T1aiai(a,i,a1,i1)
#
ENDDO a2
#
DO i2
#
tmp_ii(i2,i1) = 0.0
#
DO a2
#
GET t1a_old(a2,i1)
GET Fme_a(i2,a2)
tmp1_ii(i2,i1) = t1a_old(a2,i1)*Fme_a(i2,a2)
tmp1_ii(i2,i1) *= 0.5
tmp_ii(i2,i1) += tmp1_ii(i2,i1)
#
ENDDO a2
#
GET T2old_aa(a,i,a1,i2)
GET Fmi_a(i2,i1)
tmp_ii(i2,i1) += Fmi_a(i2,i1)
#
T1aiai(a,i,a1,i1) = T2old_aa(a,i,a1,i2)*tmp_ii(i2,i1)
Taiai(a,i,a1,i1) -= T1aiai(a,i,a1,i1)
#
ENDDO i2
#
DO i2
#
tmp_ii(i2,i) = 0.0
#
DO a2
#
GET t1a_old(a2,i)
GET Fme_a(i2,a2)
tmp1_ii(i2,i) = t1a_old(a2,i)*Fme_a(i2,a2)
tmp1_ii(i2,i) *= 0.5
tmp_ii(i2,i) += tmp1_ii(i2,i)
#
ENDDO a2
#
GET T2old_aa(a,i1,a1,i2)
GET Fmi_a(i2,i)
tmp_ii(i2,i) += Fmi_a(i2,i)
#
T1aiai(a,i,a1,i1) = T2old_aa(a,i1,a1,i2)*tmp_ii(i2,i)
Taiai(a,i,a1,i1) += T1aiai(a,i,a1,i1)
#
ENDDO i2
#
DO i2
DO i3
#
GET Tau_aa(a,i2,a1,i3)
GET Wminj_aa(i2,i,i3,i1)
#
T1aiai(a,i,a1,i1) = Tau_aa(a,i2,a1,i3)*Wminj_aa(i2,i,i3,i1)
T1aiai(a,i,a1,i1) *= 0.5
Taiai(a,i,a1,i1) += T1aiai(a,i,a1,i1)
#
ENDDO i3
ENDDO i2
#
DO a2
#
GET Vpppp(a,a2,a1,i1)
GET Vpppp(a1,a2,a,i1)
Tpppp(a,a2,a1,i1) = Vpppp(a,a2,a1,i1)
T1pppp(a,a2,a1,i1) = Vpppp(a1,a2,a,i1)
Tpppp(a,a2,a1,i1) -= T1pppp(a,a2,a1,i1)
#
GET t1a_old(a2,i)
T1aiai(a,i,a1,i1) = Tpppp(a,a2,a1,i1)*t1a_old(a2,i)
Taiai(a,i,a1,i1) += T1aiai(a,i,a1,i1)
#
ENDDO a2
#
DO a2
#
GET Vpppp(a,a2,a1,i)
GET Vpppp(a1,a2,a,i)
Tpppp(a,a2,a1,i) = Vpppp(a,a2,a1,i)
T1pppp(a,a2,a1,i) = Vpppp(a1,a2,a,i)
Tpppp(a,a2,a1,i) -= T1pppp(a,a2,a1,i)
#
GET t1a_old(a2,i1)
T1aiai(a,i,a1,i1) = Tpppp(a,a2,a1,i)*t1a_old(a2,i1)
Taiai(a,i,a1,i1) -= T1aiai(a,i,a1,i1)
#
ENDDO a2
#
DO i2
#
GET Vpipi(i2,i,a1,i1)
GET Vpipi(i2,i1,a1,i)
Tiiai(i2,i,a1,i1) = Vpipi(i2,i,a1,i1)
T1iiai(i2,i,a1,i1) = Vpipi(i2,i1,a1,i)
Tiiai(i2,i,a1,i1) -= T1iiai(i2,i,a1,i1)
#
GET t1a_old(a,i2)
T1aiai(a,i,a1,i1) = Tiiai(i2,i,a1,i1)*t1a_old(a,i2)
Taiai(a,i,a1,i1) -= T1aiai(a,i,a1,i1)
#
ENDDO i2
#
DO i2
#
GET Vpipi(i2,i,a,i1)
GET Vpipi(i2,i1,a,i)
Tiiai(i2,i,a,i1) = Vpipi(i2,i,a,i1)
T1iiai(i2,i,a,i1) = Vpipi(i2,i1,a,i)
Tiiai(i2,i,a,i1) -= T1iiai(i2,i,a,i1)
#
GET t1a_old(a1,i2)
T1aiai(a,i,a1,i1) = Tiiai(i2,i,a,i1)*t1a_old(a1,i2)
Taiai(a,i,a1,i1) += T1aiai(a,i,a1,i1)
#
ENDDO i2
#
EXECUTE ENERGY_DENOMINATOR Taiai
PUT T2NEW_AA(a,i,a1,i1) += Taiai(a,i,a1,i1)
#
ENDPARDO a, i, a1, i1
#
EXECUTE SIP_BARRIER T2NEW_AA
#
ENDPROC T2NEWAA
# ---------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# In PROCEDURE T2NEWBB the new amplitudes T2new_bb are computed. Contributions
# involving large two-particle intermediates are computed in the corresponding
# procedures where these intermediates(temp) are computed. Thus the
# intermediate Wminj is stored and its contribution computed here.
#
# Contributions coming from P_(ij)P_(ab)t^e_i t^a_m <mb||ej> are computed
# elsewhere.
#
# The new amplitudes T2new_aa are FIRST updated in this procedure and
# therefore created ate the begining of the procedure.
#
PROC T2NEWBB
# ------------
#
CREATE T2new_bb
EXECUTE SIP_BARRIER T2NEW_BB
#
PARDO b, j, b1, j1
#
GET Vqjqj(b,j,b1,j1)
GET Vqjqj(b,j1,b1,j)
#
Tbjbj(b,j,b1,j1) = Vqjqj(b,j,b1,j1)
T2bjbj(b,j,b1,j1) = Vqjqj(b,j1,b1,j)
Tbjbj(b,j,b1,j1) -= T2bjbj(b,j,b1,j1)
#
DO b2
#
tmp_bb(b1,b2) = 0.0
#
DO j2
#
GET t1b_old(b1,j2)
GET Fme_b(j2,b2)
tmp1_bb(b1,b2) = t1b_old(b1,j2)*Fme_b(j2,b2)
tmp1_bb(b1,b2) *= -0.5
tmp_bb(b1,b2) += tmp1_bb(b1,b2)
#
ENDDO j2
#
GET T2old_bb(b,j,b2,j1)
GET Fae_b(b1,b2)
tmp_bb(b1,b2) += Fae_b(b1,b2)
#
T1bjbj(b,j,b1,j1) = T2old_bb(b,j,b2,j1)*tmp_bb(b1,b2)
Tbjbj(b,j,b1,j1) += T1bjbj(b,j,b1,j1)
#
ENDDO b2
#
DO b2
#
tmp_bb(b,b2) = 0.0
#
DO j2
#
GET t1b_old(b,j2)
GET Fme_b(j2,b2)
tmp1_bb(b,b2) = t1b_old(b,j2)*Fme_b(j2,b2)
tmp1_bb(b,b2) *= -0.5
tmp_bb(b,b2) += tmp1_bb(b,b2)
#
ENDDO j2
#
GET T2old_bb(b1,j,b2,j1)
GET Fae_b(b,b2)
tmp_bb(b,b2) += Fae_b(b,b2)
#
T1bjbj(b,j,b1,j1) = T2old_bb(b1,j,b2,j1)*tmp_bb(b,b2)
Tbjbj(b,j,b1,j1) -= T1bjbj(b,j,b1,j1)
#
ENDDO b2
#
DO j2
#
tmp_jj(j2,j1) = 0.0
#
DO b2
#
GET t1b_old(b2,j1)
GET Fme_b(j2,b2)
tmp1_jj(j2,j1) = t1b_old(b2,j1)*Fme_b(j2,b2)
tmp1_jj(j2,j1) *= 0.5
tmp_jj(j2,j1) += tmp1_jj(j2,j1)
#
ENDDO b2
#
GET T2old_bb(b,j,b1,j2)
GET Fmi_b(j2,j1)
tmp_jj(j2,j1) += Fmi_b(j2,j1)
#
T1bjbj(b,j,b1,j1) = T2old_bb(b,j,b1,j2)*tmp_jj(j2,j1)
Tbjbj(b,j,b1,j1) -= T1bjbj(b,j,b1,j1)
#
ENDDO j2
#
DO j2
#
tmp_jj(j2,j) = 0.0
#
DO b2
#
GET t1b_old(b2,j)
GET Fme_b(j2,b2)
tmp1_jj(j2,j) = t1b_old(b2,j)*Fme_b(j2,b2)
tmp1_jj(j2,j) *= 0.5
tmp_jj(j2,j) += tmp1_jj(j2,j)
#
ENDDO b2
#
GET T2old_bb(b,j1,b1,j2)
GET Fmi_b(j2,j)
tmp_jj(j2,j) += Fmi_b(j2,j)
#
T1bjbj(b,j,b1,j1) = T2old_bb(b,j1,b1,j2)*tmp_jj(j2,j)
Tbjbj(b,j,b1,j1) += T1bjbj(b,j,b1,j1)
#
ENDDO j2
#
DO j2
DO j3
#
GET Tau_bb(b,j2,b1,j3)
GET Wminj_bb(j2,j,j3,j1)
#
T1bjbj(b,j,b1,j1) = Tau_bb(b,j2,b1,j3)*Wminj_bb(j2,j,j3,j1)
T1bjbj(b,j,b1,j1) *= 0.5
Tbjbj(b,j,b1,j1) += T1bjbj(b,j,b1,j1)
#
ENDDO j3
ENDDO j2
#
DO b2
#
GET Vqqqq(b,b2,b1,j1)
GET Vqqqq(b1,b2,b,j1)
Tqqqq(b,b2,b1,j1) = Vqqqq(b,b2,b1,j1)
T1qqqq(b,b2,b1,j1) = Vqqqq(b1,b2,b,j1)
Tqqqq(b,b2,b1,j1) -= T1qqqq(b,b2,b1,j1)
#
GET t1b_old(b2,j)
T1bjbj(b,j,b1,j1) = Tqqqq(b,b2,b1,j1)*t1b_old(b2,j)
Tbjbj(b,j,b1,j1) += T1bjbj(b,j,b1,j1)
#
ENDDO b2
#
DO b2
#
GET Vqqqq(b,b2,b1,j)
GET Vqqqq(b1,b2,b,j)
Tqqqq(b,b2,b1,j) = Vqqqq(b,b2,b1,j)
T1qqqq(b,b2,b1,j) = Vqqqq(b1,b2,b,j)
Tqqqq(b,b2,b1,j) -= T1qqqq(b,b2,b1,j)
#
GET t1b_old(b2,j1)
T1bjbj(b,j,b1,j1) = Tqqqq(b,b2,b1,j)*t1b_old(b2,j1)
Tbjbj(b,j,b1,j1) -= T1bjbj(b,j,b1,j1)
#
ENDDO b2
#
DO j2
#
GET Vqjqj(j2,j,b1,j1)
GET Vqjqj(j2,j1,b1,j)
Tjjbj(j2,j,b1,j1) = Vqjqj(j2,j,b1,j1)
T1jjbj(j2,j,b1,j1) = Vqjqj(j2,j1,b1,j)
Tjjbj(j2,j,b1,j1) -= T1jjbj(j2,j,b1,j1)
#
GET t1b_old(b,j2)
T1bjbj(b,j,b1,j1) = Tjjbj(j2,j,b1,j1)*t1b_old(b,j2)
Tbjbj(b,j,b1,j1) -= T1bjbj(b,j,b1,j1)
#
ENDDO j2
#
DO j2
#
GET Vqjqj(j2,j,b,j1)
GET Vqjqj(j2,j1,b,j)
Tjjbj(j2,j,b,j1) = Vqjqj(j2,j,b,j1)
T1jjbj(j2,j,b,j1) = Vqjqj(j2,j1,b,j)
Tjjbj(j2,j,b,j1) -= T1jjbj(j2,j,b,j1)
#
GET t1b_old(b1,j2)
T1bjbj(b,j,b1,j1) = Tjjbj(j2,j,b,j1)*t1b_old(b1,j2)
Tbjbj(b,j,b1,j1) += T1bjbj(b,j,b1,j1)
#
ENDDO j2
#
EXECUTE ENERGY_DENOMINATOR Tbjbj
PUT T2NEW_BB(b,j,b1,j1) += Tbjbj(b,j,b1,j1)
#
ENDPARDO b, j, b1, j1
#
EXECUTE SIP_BARRIER T2NEW_BB
#
ENDPROC T2NEWBB
# ---------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# In PROCEDURE T2NEWAB the new amplitudes T2new_ab are computed. Contributions
# involving large two-particle intermediates are computed in the corresponding
# procedures where these intermediates(temp) are computed. Thus the
# intermediate Wminj is stored and its contribution computed here.
#
# Contributions coming from P_(ij)P_(ab)t^e_i t^a_m <mb||ej> are computed
# elsewhere.
#
PROC T2NEWAB
# ------------
#
CREATE T2new_ab
EXECUTE SIP_BARRIER T2NEW_AB
#
PARDO a, i, b, j
#
GET Vpiqj(a,i,b,j)
Taibj(a,i,b,j) = Vpiqj(a,i,b,j)
#
DO b1
#
tmp_bb(b,b1) = 0.0
#
DO j1
#
GET t1b_old(b,j1)
GET Fme_b(j1,b1)
tmp1_bb(b,b1) = t1b_old(b,j1)*Fme_b(j1,b1)
tmp1_bb(b,b1) *= 0.5
tmp_bb(b,b1) -= tmp1_bb(b,b1)
#
ENDDO j1
#
GET T2old_ab(a,i,b1,j)
GET Fae_b(b,b1)
tmp_bb(b,b1) += Fae_b(b,b1)
#
T1aibj(a,i,b,j) = T2old_ab(a,i,b1,j)*tmp_bb(b,b1)
Taibj(a,i,b,j) += T1aibj(a,i,b,j)
#
ENDDO b1
#
DO a1
#
tmp_aa(a,a1) = 0.0
#
DO i1
#
GET t1a_old(a,i1)
GET Fme_a(i1,a1)
tmp1_aa(a,a1) = t1a_old(a,i1)*Fme_a(i1,a1)
tmp1_aa(a,a1) *= 0.5
tmp_aa(a,a1) -= tmp1_aa(a,a1)
#
ENDDO i1
#
GET T2old_ab(a1,i,b,j)
GET Fae_a(a,a1)
tmp_aa(a,a1) += Fae_a(a,a1)
#
T1aibj(a,i,b,j) = T2old_ab(a1,i,b,j)*tmp_aa(a,a1)
Taibj(a,i,b,j) += T1aibj(a,i,b,j)
#
ENDDO a1
#
DO j2
#
tmp_jj(j2,j) = 0.0
#
DO b2
#
GET t1b_old(b2,j)
GET Fme_b(j2,b2)
tmp1_jj(j2,j) = t1b_old(b2,j)*Fme_b(j2,b2)
tmp1_jj(j2,j) *= 0.5
tmp_jj(j2,j) += tmp1_jj(j2,j)
#
ENDDO b2
#
GET T2old_ab(a,i,b,j2)
GET Fmi_b(j2,j)
tmp_jj(j2,j) += Fmi_b(j2,j)
#
T1aibj(a,i,b,j) = T2old_ab(a,i,b,j2)*tmp_jj(j2,j)
#
Taibj(a,i,b,j) -= T1aibj(a,i,b,j)
#
ENDDO j2
#
DO i1
#
tmp_ii(i1,i) = 0.0
#
DO a1
#
GET t1a_old(a1,i)
GET Fme_a(i1,a1)
tmp1_ii(i1,i) = t1a_old(a1,i)*Fme_a(i1,a1)
tmp1_ii(i1,i) *= 0.5
tmp_ii(i1,i) += tmp1_ii(i1,i)
#
ENDDO a1
#
GET T2old_ab(a,i1,b,j)
GET Fmi_a(i1,i)
tmp_ii(i1,i) += Fmi_a(i1,i)
#
T1aibj(a,i,b,j) = T2old_ab(a,i1,b,j)*tmp_ii(i1,i)
#
Taibj(a,i,b,j) -= T1aibj(a,i,b,j)
#
ENDDO i1
#
DO i1
DO j1
#
GET Tau_ab(a,i1,b,j1)
GET Wminj_ab(i1,i,j1,j)
#
T1aibj(a,i,b,j) = Tau_ab(a,i1,b,j1)*Wminj_ab(i1,i,j1,j)
#
Taibj(a,i,b,j) += T1aibj(a,i,b,j)
#
ENDDO j1
ENDDO i1
#
DO a1
#
GET Vppqq(a,a1,b,j)
#
GET t1a_old(a1,i)
T1aibj(a,i,b,j) = Vppqq(a,a1,b,j)*t1a_old(a1,i)
#
Taibj(a,i,b,j) += T1aibj(a,i,b,j)
#
ENDDO a1
#
DO b1
#
GET Vipqq(i,a,b1,b)
GET t1b_old(b1,j)
#
T1aibj(a,i,b,j) = Vipqq(i,a,b1,b)*t1b_old(b1,j)
#
Taibj(a,i,b,j) += T1aibj(a,i,b,j)
#
ENDDO b1
#
DO i1
#
GET Vpiqj(i1,i,b,j)
#
GET t1a_old(a,i1)
T1aibj(a,i,b,j) = Vpiqj(i1,i,b,j)*t1a_old(a,i1)
#
Taibj(a,i,b,j) -= T1aibj(a,i,b,j)
#
ENDDO i1
#
DO j1
#
GET Vpiqj(a,i,j1,j)
GET t1b_old(b,j1)
#
T1aibj(a,i,b,j) = Vpiqj(a,i,j1,j)*t1b_old(b,j1)
#
Taibj(a,i,b,j) -= T1aibj(a,i,b,j)
#
ENDDO j1
#
EXECUTE ENERGY_DENOMINATOR Taibj
PUT T2NEW_AB(a,i,b,j) += Taibj(a,i,b,j)
#
ENDPARDO a, i, b, j
#
EXECUTE SIP_BARRIER T2NEW_AB
#
ENDPROC T2NEWAB
# ---------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# ------------------------------------------------------------------------
#
PROC AOLADDER
#
# ------------------------------------------------------------------------
#
CREATE TAO_aa
CREATE TAO_bb
CREATE TAO_ab
#
execute sip_barrier ca
#
# Form Half back transformed cluster arrays
# -----------------------------------------
#
PARDO a, a1, i, i1
#
GET Tau_aa(a, i,a1,i1)
GET Tau_aa(a,i1,a1,i)
#
DO lambda
Taiai(a,i,a1,i1) = Tau_aa(a,i1,a1,i)
Taiai(a,i,a1,i1) -= Tau_aa(a,i,a1,i1)
Zaa(lambda,i,a1,i1) = Taiai(a,i,a1,i1)*ca(lambda,a)
Zaa(lambda,i,a1,i1)*=-1.0
#
DO sigma
#
ZZaa(lambda,i,sigma,i1) = Zaa(lambda,i,a1,i1)*ca(sigma,a1)
PUT TAO_aa(lambda,i,sigma,i1) += ZZaa(lambda,i,sigma,i1)
#
ENDDO sigma
#
ENDDO lambda
#
ENDPARDO a, a1, i, i1
#
PARDO b, b1, j, j1
#
GET Tau_bb(b, j,b1,j1)
GET Tau_bb(b,j1,b1,j)
Tbjbj(b,j,b1,j1) = Tau_bb(b,j1,b1,j)
Tbjbj(b,j,b1,j1) -= Tau_bb(b,j,b1,j1)
#
DO lambda
Zbb(lambda,j,b1,j1) = Tbjbj(b,j,b1,j1)*cb(lambda,b)
Zbb(lambda,j,b1,j1)*= -1.0
#
DO sigma
#
ZZbb(lambda,j,sigma,j1) = Zbb(lambda,j,b1,j1)*cb(sigma,b1)
PUT TAO_bb(lambda,j,sigma,j1) += ZZbb(lambda,j,sigma,j1)
#
ENDDO sigma
#
ENDDO lambda
#
ENDPARDO b, b1, j, j1
#
PARDO a, b, i, j
#
GET Tau_ab(a,i,b,j)
#
DO lambda
Zab(lambda,i,b,j) = Tau_ab(a,i,b,j)*ca(lambda,a)
#
DO sigma
#
ZZab(lambda,i,sigma,j) = Zab(lambda,i,b,j)*cb(sigma,b)
PUT TAO_ab(lambda,i,sigma,j) += ZZab(lambda,i,sigma,j)
#
ENDDO sigma
#
ENDDO lambda
#
ENDPARDO a, b, i, j
#
CREATE T2AO_aa
CREATE T2AO_bb
CREATE T2AO_ab
#
execute sip_barrier ca
#
# Contract AOINT with half back transformed Amplitudes
# ----------------------------------------------------
#
PARDO mu, nu, lambda, sigma
#
compute_integrals aoint(lambda,mu,sigma,nu)
#
DO i
DO i1
#
GET TAO_aa(lambda,i,sigma,i1)
Yaa(mu,i,nu,i1) = aoint(lambda,mu,sigma,nu)*TAO_aa(lambda,i,sigma,i1)
PUT T2AO_aa(mu,i,nu,i1) += Yaa(mu,i,nu,i1)
#
ENDDO i1
ENDDO i
#
DO j
DO j1
#
GET TAO_bb(lambda,j,sigma,j1)
Ybb(mu,j,nu,j1) = aoint(lambda,mu,sigma,nu)*TAO_bb(lambda,j,sigma,j1)
PUT T2AO_bb(mu,j,nu,j1) += Ybb(mu,j,nu,j1)
#
ENDDO j1
ENDDO j
#
DO i
DO j
#
GET TAO_ab(lambda,i,sigma,j)
Yab(mu,i,nu,j) = aoint(lambda,mu,sigma,nu)*TAO_ab(lambda,i,sigma,j)
PUT T2AO_ab(mu,i,nu,j) += Yab(mu,i,nu,j)
#
ENDDO j
ENDDO i
#
ENDPARDO mu, nu, lambda, sigma
execute sip_barrier ca
DELETE TAO_aa
DELETE TAO_bb
DELETE TAO_ab
#
# Perform final transformation
# ----------------------------
#
PARDO mu, nu, i, i1
#
GET T2AO_aa(mu,i,nu,i1)
#
DO a
#
TXaiai(a,i,nu,i1) = T2AO_aa(mu,i,nu,i1)*ca(mu,a)
#
DO a1
#
TYaiai(a,i,a1,i1) = TXaiai(a,i,nu,i1)*ca(nu,a1)
TYaiai(a,i,a1,i1) *= 0.5
execute energy_denominator TYaiai(a,i,a1,i1)
PUT T2new_aa(a,i,a1,i1) += TYaiai(a,i,a1,i1)
#
ENDDO a1
#
ENDDO a
#
ENDPARDO mu, nu, i, i1
#
PARDO mu, nu, j, j1
#
GET T2AO_bb(mu,j,nu,j1)
#
DO b
#
TXbjbj(b,j,nu,j1) = T2AO_bb(mu,j,nu,j1)*cb(mu,b)
#
DO b1
#
TYbjbj(b,j,b1,j1) = TXbjbj(b,j,nu,j1)*cb(nu,b1)
TYbjbj(b,j,b1,j1) *= 0.5
execute energy_denominator TYbjbj(b,j,b1,j1)
PUT T2new_bb(b,j,b1,j1) += TYbjbj(b,j,b1,j1)
#
ENDDO b1
#
ENDDO b
#
ENDPARDO mu, nu, j, j1
#
PARDO mu, nu, i, j
#
GET T2AO_ab(mu,i,nu,j)
#
DO a
#
TXaibj(a,i,nu,j) = T2AO_ab(mu,i,nu,j)*ca(mu,a)
#
DO b
#
TYaibj(a,i,b,j) = TXaibj(a,i,nu,j)*cb(nu,b)
execute energy_denominator TYaibj(a,i,b,j)
PUT T2new_ab(a,i,b,j) += TYaibj(a,i,b,j)
#
ENDDO b
#
ENDDO a
#
ENDPARDO mu, nu, i, j
#
execute sip_barrier Yab
DELETE T2AO_aa
DELETE T2AO_bb
DELETE T2AO_ab
#
# ------------------------------------------------------------------------
#
ENDPROC AOLADDER
#
# ------------------------------------------------------------------------
#
# SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
#
# This SUPER procedure contains the procedures WAEBFAA, WAEBFBB, and
# WAEBFAB which compute the contributions to these intermediates excluding
# the terms containing the 4-virtual integrals. The intermediates are
# computed as temporary arrays and used to update the amplitudes as they
# are formed. The AOLADDER contribution is computed seperately.
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC WAEBFAA
# ------------
#
# --------------------------------------------------------
# Compute the contribution coming from:
# -1/2 t^b_m [ tau^{ef}_{ij} ( V^{am}_{ef} - V^{am}_{fe})
# +1/2 t^a_m [ tau^{ef}_{ij} ( V^{bm}_{ef} - V^{bm}_{fe})
# --------------------------------------------------------
#
PARDO i, i1, i2, a
#
Taiii(a,i,i2,i1) = 0.0
#
DO a1
DO a2
#
GET Tau_aa(a1,i,a2,i1)
GET Vpppp(a1,a,a2,i2)
GET Vpppp(a2,a,a1,i2)
#
Tpppp(a1,a,a2,i2) = Vpppp(a1,a,a2,i2)
T1pppp(a1,a,a2,i2) = Vpppp(a2,a,a1,i2)
Tpppp(a1,a,a2,i2) -= T1pppp(a1,a,a2,i2)
T1aiii(a,i,i2,i1) = Tpppp(a1,a,a2,i2)*Tau_aa(a1,i,a2,i1)
#
Taiii(a,i,i2,i1) += T1aiii(a,i,i2,i1)
#
ENDDO a2
ENDDO a1
#
DO a1
#
GET t1a_old(a1,i2)
R1aiai(a,i,a1,i1) = Taiii(a,i,i2,i1)*t1a_old(a1,i2)
R1aiai(a,i,a1,i1) *= -0.5
EXECUTE ENERGY_DENOMINATOR R1aiai
#
R2aiai(a1,i,a,i1) = R1aiai(a,i,a1,i1)
R2aiai(a1,i,a,i1) *= -1.0
#
PUT T2new_aa(a,i,a1,i1) += R1aiai(a,i,a1,i1)
PUT T2new_aa(a1,i,a,i1) += R2aiai(a1,i,a,i1)
#
ENDDO a1
#
ENDPARDO i, i1, i2, a
#
# ---------------------------------------------------------------------
# Comute contribution coming from:
# 1/2 tau^{ab}_{mn} * [ 1/4 tau^{ef}_{ij} * (V^{mn}_{ef} - V^{mn}_{fe}]
# ---------------------------------------------------------------------
#
CREATE Iiiii
execute sip_barrier Iiiii
#
DO i
DO i1
DO i2
DO i3
#
Tiiii(i1,i,i2,i3) = 0.0
#
PARDO a, a1
#
GET Tau_aa(a,i,a1,i3)
GET Vpipi(a,i1,a1,i2)
GET Vpipi(a,i2,a1,i1)
Taiai(a,i2,a1,i1) = Vpipi(a,i1,a1,i2)
Taiai(a,i2,a1,i1) -= Vpipi(a,i2,a1,i1)
#
T1iiii(i1,i,i2,i3) = Tau_aa(a,i,a1,i3)*Taiai(a,i2,a1,i1)
Tiiii(i1,i,i2,i3) += T1iiii(i1,i,i2,i3)
#
ENDPARDO a, a1
#
PUT Iiiii(i1,i,i2,i3) += Tiiii(i1,i,i2,i3)
#
ENDDO i3
ENDDO i2
ENDDO i1
ENDDO i
execute sip_barrier Iiiii
#
DO i
DO i1
DO i2
DO i3
#
GET Iiiii(i1,i,i2,i3)
#
PARDO a, a1
#
GET Tau_aa(a,i1,a1,i2)
#
R1aiai(a,i,a1,i3) = Tau_aa(a,i1,a1,i2)*Iiiii(i1,i,i2,i3)
R1aiai(a,i,a1,i3) *= 0.125
EXECUTE ENERGY_DENOMINATOR R1aiai
#
PUT T2new_aa(a,i,a1,i3) += R1aiai(a,i,a1,i3)
#
ENDPARDO a, a1
#
ENDDO i3
ENDDO i2
ENDDO i1
ENDDO i
#
execute sip_barrier Iiiii
DELETE Iiiii
#
ENDPROC WAEBFAA
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC WAEBFBB
# ------------
#
# --------------------------------------------------------
# Compute the contribution coming from:
# -1/2 t^b_m [ tau^{ef}_{ij} ( V^{am}_{ef} - V^{am}_{fe})
# +1/2 t^a_m [ tau^{ef}_{ij} ( V^{bm}_{ef} - V^{bm}_{fe})
# --------------------------------------------------------
#
PARDO j, j1, b, j2
#
Tbjjj(b,j,j2,j1) = 0.0
#
DO b1
DO b2
#
GET Tau_bb(b1,j,b2,j1)
GET Vqqqq(b1,b,b2,j2)
GET Vqqqq(b2,b,b1,j2)
#
Tqqqq(b1,b,b2,j2) = Vqqqq(b1,b,b2,j2)
T1qqqq(b1,b,b2,j2) = Vqqqq(b2,b,b1,j2)
Tqqqq(b1,b,b2,j2) -= T1qqqq(b1,b,b2,j2)
T1bjjj(b,j,j2,j1) = Tqqqq(b1,b,b2,j2)*Tau_bb(b1,j,b2,j1)
#
Tbjjj(b,j,j2,j1) += T1bjjj(b,j,j2,j1)
#
ENDDO b2
ENDDO b1
#
DO b1
#
GET t1b_old(b1,j2)
R1bjbj(b,j,b1,j1) = Tbjjj(b,j,j2,j1)*t1b_old(b1,j2)
R1bjbj(b,j,b1,j1) *= -0.5
EXECUTE ENERGY_DENOMINATOR R1bjbj
#
R2bjbj(b1,j,b,j1) = R1bjbj(b,j,b1,j1)
R2bjbj(b1,j,b,j1) *= -1.0
#
PUT T2new_bb(b,j,b1,j1) += R1bjbj(b,j,b1,j1)
PUT T2new_bb(b1,j,b,j1) += R2bjbj(b1,j,b,j1)
#
ENDDO b1
#
ENDPARDO j, j1, b, j2
#
# ---------------------------------------------------------------------
# Comute contribution coming from:
# 1/2 tau^{ab}_{mn} * [ 1/4 tau^{ef}_{ij} * (V^{mn}_{ef} - V^{mn}_{fe}]
# ---------------------------------------------------------------------
#
CREATE Ijjjj
execute sip_barrier Ijjjj
#
DO j1
DO j2
DO j
DO j3
#
Tjjjj(j1,j,j2,j3) = 0.0
#
PARDO b, b1
#
GET Tau_bb(b,j,b1,j3)
GET Vqjqj(b,j1,b1,j2)
GET Vqjqj(b,j2,b1,j1)
Tbjbj(b,j2,b1,j1) = Vqjqj(b,j1,b1,j2)
Tbjbj(b,j2,b1,j1) -= Vqjqj(b,j2,b1,j1)
#
T1jjjj(j1,j,j2,j3) = Tau_bb(b,j,b1,j3)*Tbjbj(b,j2,b1,j1)
Tjjjj(j1,j,j2,j3) += T1jjjj(j1,j,j2,j3)
#
ENDPARDO b, b1
#
PUT Ijjjj(j1,j,j2,j3) += Tjjjj(j1,j,j2,j3)
#
ENDDO j3
ENDDO j
ENDDO j2
ENDDO j1
#
execute sip_barrier Ijjjj
#
DO j1
DO j2
DO j
DO j3
#
GET Ijjjj(j1,j,j2,j3)
#
PARDO b, b1
#
GET Tau_bb(b,j1,b1,j2)
#
R1bjbj(b,j,b1,j3) = Tau_bb(b,j1,b1,j2)*Ijjjj(j1,j,j2,j3)
R1bjbj(b,j,b1,j3) *= 0.125
EXECUTE ENERGY_DENOMINATOR R1bjbj
#
PUT T2new_bb(b,j,b1,j3) += R1bjbj(b,j,b1,j3)
#
ENDPARDO b, b1
#
ENDDO j3
ENDDO j
ENDDO j2
ENDDO j1
#
execute sip_barrier Ijjjj
DELETE Ijjjj
#
ENDPROC WAEBFBB
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC WAEBFAB
# ------------
#
# --------------------------------------------------------
# Compute the contribution coming from:
# -1/2 t^b_m [ tau^{ef}_{ij} ( V^{am}_{ef} - V^{am}_{fe})
# +1/2 t^a_m [ tau^{ef}_{ij} ( V^{bm}_{ef} - V^{bm}_{fe})
# --------------------------------------------------------
#
PARDO i, j, a, j1
#
Taijj(a,i,j1,j) = 0.0
#
DO a1
DO b1
#
GET Tau_ab(a1,i,b1,j)
GET Vppqq(a1,a,b1,j1)
T1aijj(a,i,j1,j) = Vppqq(a1,a,b1,j1)*Tau_ab(a1,i,b1,j)
Taijj(a,i,j1,j) += T1aijj(a,i,j1,j)
#
ENDDO b1
ENDDO a1
#
DO b
#
GET t1b_old(b,j1)
R1aibj(a,i,b,j) = Taijj(a,i,j1,j)*t1b_old(b,j1)
R1aibj(a,i,b,j) *= -1.0
EXECUTE ENERGY_DENOMINATOR R1aibj
#
PUT T2new_ab(a,i,b,j) += R1aibj(a,i,b,j)
#
ENDDO b
#
ENDPARDO i, j, a, j1
#
# P_(ab) term --> a<->b
# ----------------------
#
PARDO i, j, b, i1
#
Tiibj(i1,i,b,j) = 0.0
#
DO a1
DO b1
#
GET Tau_ab(a1,i,b1,j)
GET Vipqq(i1,a1,b,b1)
Tqqip(a1,i1,b1,b) = Vipqq(i1,a1,b,b1)
#
T1iibj(i1,i,b,j) = Tau_ab(a1,i,b1,j)*Vipqq(i1,a1,b,b1)
# T1iibj(i1,i,b,j) = Tqqip(a1,i1,b1,b)*Tau_ab(a1,i,b1,j)
#
Tiibj(i1,i,b,j) += T1iibj(i1,i,b,j)
#
ENDDO b1
ENDDO a1
#
DO a
#
GET t1a_old(a,i1)
R1aibj(a,i,b,j) = Tiibj(i1,i,b,j)*t1a_old(a,i1)
R1aibj(a,i,b,j) *= -1.0
#
EXECUTE ENERGY_DENOMINATOR R1aibj
PUT T2new_ab(a,i,b,j) += R1aibj(a,i,b,j)
#
ENDDO a
#
ENDPARDO i, j, b, i1
#
# ---------------------------------------------------------------------
# Comute contribution coming from:
# 1/2 tau^{ab}_{mn} * [ 1/4 tau^{ef}_{ij} * (V^{mn}_{ef} - V^{mn}_{fe}]
# ---------------------------------------------------------------------
#
CREATE Iiijj
execute sip_barrier Iiijj
#
DO i
DO j
DO i1
DO j1
#
Tiijj(i1,i,j1,j) = 0.0
#
PARDO a, b
#
GET Tau_ab(a,i,b,j)
GET Vpiqj(a,i1,b,j1)
#
T1iijj(i1,i,j1,j) = Vpiqj(a,i1,b,j1)*Tau_ab(a,i,b,j)
Tiijj(i1,i,j1,j) += T1iijj(i1,i,j1,j)
#
ENDPARDO a, b
#
PUT Iiijj(i1,i,j1,j) += Tiijj(i1,i,j1,j)
#
ENDDO j1
ENDDO i1
ENDDO j
ENDDO i
#
execute sip_barrier Iiijj
#
DO i
DO j
DO i1
DO j1
#
GET Iiijj(i1,i,j1,j)
#
PARDO a, b
#
GET Tau_ab(a,i1,b,j1)
R1aibj(a,i,b,j) = Tau_ab(a,i1,b,j1)*Iiijj(i1,i,j1,j)
R1aibj(a,i,b,j) *= 0.5
#
EXECUTE ENERGY_DENOMINATOR R1aibj
PUT T2new_ab(a,i,b,j) += R1aibj(a,i,b,j)
#
ENDPARDO a, b
#
ENDDO j1
ENDDO i1
ENDDO j
ENDDO i
#
execute sip_barrier Iiijj
DELETE Iiijj
#
ENDPROC WAEBFAB
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC WAEBF
#
CALL WAEBFAA
CALL WAEBFAB
CALL WAEBFBB
#
ENDPROC WAEBF
#
# SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
#
# SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
#
# In the procedures WMEBJAA, WMEBJBB, WMEBJAB, and WMEBJBA these
# intermediates are formed as temporary arrarys. The contribution to the
# outout arrays is computed directly from these temporary arrays so
# that the array is never stored.
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC WMEBJAA
# ------------
#
PARDO i1, a1, a, i
#
GET Vippi(i1,a1,a,i)
GET Vppii(a,a1,i1,i)
#
Tiaai(i1,a1,a,i) = Vppii(a,a1,i1,i)
Tiaai(i1,a1,a,i) -= Vippi(i1,a1,a,i)
Tiaai(i1,a1,a,i) *= -1.0
#
DO a2
#
GET Vpppp(a2,a,a1,i1)
GET Vpppp(a1,a,a2,i1)
#
Taaai(a1,a,a2,i1) = Vpppp(a2,a,a1,i1)
Taaai(a1,a,a2,i1) -= Vpppp(a1,a,a2,i1)
#
GET t1a_old(a2,i)
T1iaai(i1,a1,a,i) = Taaai(a1,a,a2,i1)*t1a_old(a2,i)
#
Tiaai(i1,a1,a,i) += T1iaai(i1,a1,a,i)
#
ENDDO a2
#
DO i2
#
GET Vpipi(a1,i1,i,i2)
GET Vpipi(a1,i2,i,i1)
#
Taiii(a1,i1,i,i2) = Vpipi(a1,i2,i,i1)
Taiii(a1,i1,i,i2) -= Vpipi(a1,i1,i,i2)
#
GET t1a_old(a,i2)
T1iaai(i1,a1,a,i) = Taiii(a1,i1,i,i2)*t1a_old(a,i2)
#
Tiaai(i1,a1,a,i) += T1iaai(i1,a1,a,i)
#
ENDDO i2
#
DO a2
DO i2
#
GET Vpipi(a2,i2,a1,i1)
GET Vpipi(a1,i2,a2,i1)
GET T2old_aa(a2,i,a,i2)
#
Taiai(a1,i2,a2,i1) = Vpipi(a2,i2,a1,i1)
Taiai(a1,i2,a2,i1) -= Vpipi(a1,i2,a2,i1)
#
GET t1a_old(a,i2)
GET t1a_old(a2,i)
tai(a,i2) = t1a_old(a,i2)
T1aiai(a2,i,a,i2) = t1a_old(a2,i)^tai(a,i2)
T2aiai(a2,i,a,i2) = 0.5*t2old_aa(a2,i,a,i2)
T2aiai(a2,i,a,i2) += T1aiai(a2,i,a,i2)
#
T1iaai(i1,a1,a,i) = T2aiai(a2,i,a,i2)*Taiai(a1,i2,a2,i1)
#
Tiaai(i1,a1,a,i) -= T1iaai(i1,a1,a,i)
#
ENDDO i2
ENDDO a2
#
DO b
DO j
#
GET Vpiqj(a1,i1,b,j)
GET T2old_ab(a,i,b,j)
#
T1iaai(i1,a1,a,i) = Vpiqj(a1,i1,b,j)*T2old_ab(a,i,b,j)
T1iaai(i1,a1,a,i) *= 0.5
#
Tiaai(i1,a1,a,i) += T1iaai(i1,a1,a,i)
#
ENDDO j
ENDDO b
#
# Contributions to T2new_aa
# -------------------------
#
DO i2
DO a2
#
GET T2old_aa(a2,i2,a1,i1)
#
R1aiai(a2,i2,a,i) = T2old_aa(a2,i2,a1,i1)*Tiaai(i1,a1,a,i)
EXECUTE ENERGY_DENOMINATOR R1aiai
#
R2aiai(a2,i,a,i2) = R1aiai(a2,i2,a,i)
R2aiai(a2,i,a,i2)*= -1.0
R3aiai(a,i2,a2,i) = R1aiai(a2,i2,a,i)
R3aiai(a,i2,a2,i)*= -1.0
R4aiai(a,i,a2,i2) = R1aiai(a2,i2,a,i)
#
PUT T2new_aa(a2,i2,a,i) += R1aiai(a2,i2,a,i)
PUT T2new_aa(a2,i,a,i2) += R2aiai(a2,i,a,i2)
PUT T2new_aa(a,i2,a2,i) += R3aiai(a,i2,a2,i)
PUT T2new_aa(a,i,a2,i2) += R4aiai(a,i,a2,i2)
#
ENDDO a2
ENDDO i2
#
# Contributions to T2new_ab
# -------------------------
#
DO b
DO j
#
GET T2old_ab(a1,i1,b,j)
#
R1aibj(a,i,b,j) = T2old_ab(a1,i1,b,j)*Tiaai(i1,a1,a,i)
#
EXECUTE ENERGY_DENOMINATOR R1aibj
PUT T2new_ab(a,i,b,j) += R1aibj(a,i,b,j)
#
ENDDO j
ENDDO b
#
ENDPARDO i1, a1, a, i
#
ENDPROC WMEBJAA
# ---------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC WMEBJBB
# ------------
#
PARDO j1, b1, b, j
#
GET Vjqqj(j1,b1,b,j)
GET Vqqjj(b,b1,j1,j)
#
Tjbbj(j1,b1,b,j) = Vqqjj(b,b1,j1,j)
Tjbbj(j1,b1,b,j) -= Vjqqj(j1,b1,b,j)
Tjbbj(j1,b1,b,j) *= -1.0
#
DO b2
#
GET Vqqqq(b2,b,b1,j1)
GET Vqqqq(b1,b,b2,j1)
#
Tbbbj(b1,b,b2,j1) = Vqqqq(b2,b,b1,j1)
Tbbbj(b1,b,b2,j1) -= Vqqqq(b1,b,b2,j1)
#
GET t1b_old(b2,j)
T1jbbj(j1,b1,b,j) = Tbbbj(b1,b,b2,j1)*t1b_old(b2,j)
#
Tjbbj(j1,b1,b,j) += T1jbbj(j1,b1,b,j)
#
ENDDO b2
#
DO j2
#
GET Vqjqj(b1,j1,j,j2)
GET Vqjqj(b1,j2,j,j1)
#
Tbjjj(b1,j1,j,j2) = Vqjqj(b1,j2,j,j1)
Tbjjj(b1,j1,j,j2) -= Vqjqj(b1,j1,j,j2)
#
GET t1b_old(b,j2)
T1jbbj(j1,b1,b,j) = Tbjjj(b1,j1,j,j2)*t1b_old(b,j2)
#
Tjbbj(j1,b1,b,j) += T1jbbj(j1,b1,b,j)
#
ENDDO j2
#
DO b2
DO j2
#
GET Vqjqj(b2,j2,b1,j1)
GET Vqjqj(b1,j2,b2,j1)
GET T2old_bb(b2,j,b,j2)
#
Tbjbj(b1,j2,b2,j1) = Vqjqj(b2,j2,b1,j1)
Tbjbj(b1,j2,b2,j1) -= Vqjqj(b1,j2,b2,j1)
#
GET t1b_old(b,j2)
GET t1b_old(b2,j)
tbj(b2,j) = t1b_old(b2,j)
T1bjbj(b2,j,b,j2) = t1b_old(b,j2)^tbj(b2,j)
T2bjbj(b2,j,b,j2) = 0.5*t2old_bb(b2,j,b,j2)
T2bjbj(b2,j,b,j2) += T1bjbj(b2,j,b,j2)
#
T1jbbj(j1,b1,b,j) = T2bjbj(b2,j,b,j2)*Tbjbj(b1,j2,b2,j1)
#
Tjbbj(j1,b1,b,j) -= T1jbbj(j1,b1,b,j)
#
ENDDO j2
ENDDO b2
#
DO a
DO i
#
GET Vpiqj(a,i,b1,j1)
GET T2old_ab(a,i,b,j)
#
T1jbbj(j1,b1,b,j) = Vpiqj(a,i,b1,j1)*T2old_ab(a,i,b,j)
T1jbbj(j1,b1,b,j) *= 0.5
#
Tjbbj(j1,b1,b,j) += T1jbbj(j1,b1,b,j)
#
ENDDO i
ENDDO a
#
# Contributions to T2new_aa
# -------------------------
#
DO j2
DO b2
#
GET T2old_bb(b2,j2,b1,j1)
#
R1bjbj(b2,j2,b,j) = T2old_bb(b2,j2,b1,j1)*Tjbbj(j1,b1,b,j)
EXECUTE ENERGY_DENOMINATOR R1bjbj
#
R2bjbj(b2,j,b,j2) = R1bjbj(b2,j2,b,j)
R2bjbj(b2,j,b,j2)*= -1.0
R3bjbj(b,j2,b2,j) = R1bjbj(b2,j2,b,j)
R3bjbj(b,j2,b2,j)*= -1.0
R4bjbj(b,j,b2,j2) = R1bjbj(b2,j2,b,j)
#
PUT T2new_bb(b2,j2,b,j) += R1bjbj(b2,j2,b,j)
PUT T2new_bb(b2,j,b,j2) += R2bjbj(b2,j,b,j2)
PUT T2new_bb(b,j2,b2,j) += R3bjbj(b,j2,b2,j)
PUT T2new_bb(b,j,b2,j2) += R4bjbj(b,j,b2,j2)
#
ENDDO b2
ENDDO j2
#
# Contributions to T2new_ab
# -------------------------
#
DO a
DO i
#
GET T2old_ab(a,i,b1,j1)
#
R1aibj(a,i,b,j) = T2old_ab(a,i,b1,j1)*Tjbbj(j1,b1,b,j)
#
EXECUTE ENERGY_DENOMINATOR R1aibj
PUT T2new_ab(a,i,b,j) += R1aibj(a,i,b,j)
#
ENDDO i
ENDDO a
#
ENDPARDO j1, b1, b, j
#
ENDPROC WMEBJBB
# ---------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
#
PROC WMEBJAB
# ------------
#
PARDO i, a, b, j
#
GET Vipqj(i,a,b,j)
Tiabj(i,a,b,j) = Vipqj(i,a,b,j)
#
DO b1
#
GET Vipqq(i,a,b,b1)
#
GET t1b_old(b1,j)
T1iabj(i,a,b,j) = Vipqq(i,a,b,b1)*t1b_old(b1,j)
#
Tiabj(i,a,b,j) += T1iabj(i,a,b,j)
#
ENDDO b1
#
DO j1
#
GET Vpiqj(a,i,j,j1)
#
GET t1b_old(b,j1)
T1iabj(i,a,b,j) = Vpiqj(a,i,j,j1)*t1b_old(b,j1)
#
Tiabj(i,a,b,j) -= T1iabj(i,a,b,j)
#
ENDDO j1
#
DO b1
DO j1
#
GET t2old_bb(b1,j,b,j1)
GET t1b_old(b,j1)
GET t1b_old(b1,j)
#
T1bjbj(b1,j,b,j1) = 0.5*T2old_bb(b1,j,b,j1)
tbj(b,j1) = t1b_old(b,j1)
T2bjbj(b1,j,b,j1) = t1b_old(b1,j)^tbj(b,j1)
T1bjbj(b1,j,b,j1) += T2bjbj(b1,j,b,j1)
#
GET Vpiqj(a,i,b1,j1)
T1iabj(i,a,b,j) = T1bjbj(b1,j,b,j1)*Vpiqj(a,i,b1,j1)
#
Tiabj(i,a,b,j) -= T1iabj(i,a,b,j)
#
ENDDO j1
ENDDO b1
#
DO a1
DO i1
#
GET T2old_ab(a1,i1,b,j)
GET Vpipi(a1,i1,a,i)
GET Vpipi(a1,i,a,i1)
Taiai(a1,i1,a,i) = Vpipi(a1,i1,a,i)
T1aiai(a1,i1,a,i) = Vpipi(a1,i,a,i1)
Taiai(a1,i1,a,i) -= T1aiai(a1,i1,a,i)
#
T1iabj(i,a,b,j) = T2old_ab(a1,i1,b,j)*Taiai(a1,i1,a,i)
T1iabj(i,a,b,j) *= 0.5
#
Tiabj(i,a,b,j) += T1iabj(i,a,b,j)
#
ENDDO i1
ENDDO a1
#
# Contribution to T2new_bb
# ------------------------
#
DO b1
DO j1
#
GET T2old_ab(a,i,b1,j1)
#
R1bjbj(b1,j1,b,j) = T2old_ab(a,i,b1,j1)*Tiabj(i,a,b,j)
EXECUTE ENERGY_DENOMINATOR R1bjbj
#
R2bjbj(b1,j,b,j1) = R1bjbj(b1,j1,b,j)
R2bjbj(b1,j,b,j1)*= -1.0
R3bjbj(b,j1,b1,j) = R1bjbj(b1,j1,b,j)
R3bjbj(b,j1,b1,j)*= -1.0
R4bjbj(b,j,b1,j1) = R1bjbj(b1,j1,b,j)
#
PUT T2new_bb(b1,j1,b,j) += R1bjbj(b1,j1,b,j)
PUT T2new_bb(b1,j,b,j1) += R2bjbj(b1,j,b,j1)
PUT T2new_bb(b,j1,b1,j) += R3bjbj(b,j1,b1,j)
PUT T2new_bb(b,j,b1,j1) += R4bjbj(b,j,b1,j1)
#
ENDDO j1
ENDDO b1
#
# Contribution to T2new_ab
# ------------------------
#
DO i1
DO a1
#
GET T2old_aa(a1,i1,a,i)
#
R1aibj(a1,i1,b,j) = T2old_aa(a1,i1,a,i)*Tiabj(i,a,b,j)
#
EXECUTE ENERGY_DENOMINATOR R1aibj
PUT T2new_ab(a1,i1,b,j) += R1aibj(a1,i1,b,j)
#
ENDDO a1
ENDDO i1
#
ENDPARDO i, a, b, j
#
ENDPROC WMEBJAB
# ---------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC WMEBJBA
# ------------
#
PARDO j, b, a, i
#
GET Vipqj(i,a,b,j)
Tjbai(j,b,a,i) = Vipqj(i,a,b,j)
#
DO a1
#
GET Vppqq(a1,a,b,j)
#
GET t1a_old(a1,i)
T1jbai(j,b,a,i) = Vppqq(a1,a,b,j)*t1a_old(a1,i)
#
Tjbai(j,b,a,i) += T1jbai(j,b,a,i)
#
ENDDO a1
#
DO i1
#
GET Vqqii(j,b,i1,i)
#
GET t1a_old(a,i1)
T1jbai(j,b,a,i) = Vqqii(j,b,i1,i)*t1a_old(a,i1)
#
Tjbai(j,b,a,i) -= T1jbai(j,b,a,i)
#
ENDDO i1
#
DO a1
DO i1
#
GET T2old_aa(a1,i,a,i1)
GET t1a_old(a,i1)
GET t1a_old(a1,i)
#
T1aiai(a1,i,a,i1) = 0.5*t2old_aa(a1,i,a,i1)
tai(a,i1) = t1a_old(a,i1)
T2aiai(a1,i,a,i1) = t1a_old(a1,i)^tai(a,i1)
T1aiai(a1,i,a,i1) += T2aiai(a1,i,a,i1)
#
GET Vpiqj(a1,i1,b,j)
#
T1jbai(j,b,a,i) = Vpiqj(a1,i1,b,j)*T1aiai(a1,i,a,i1)
#
Tjbai(j,b,a,i) -= T1jbai(j,b,a,i)
#
ENDDO i1
ENDDO a1
#
DO b1
DO j1
#
GET T2old_ab(a,i,b1,j1)
GET Vqjqj(b1,j1,b,j)
GET Vqjqj(b1,j,b,j1)
Tbjbj(b1,j1,b,j) = Vqjqj(b1,j1,b,j)
T1bjbj(b1,j1,b,j) = Vqjqj(b1,j,b,j1)
Tbjbj(b1,j1,b,j) -= T1bjbj(b1,j1,b,j)
#
T1jbai(j,b,a,i) = T2old_ab(a,i,b1,j1)*Tbjbj(b1,j1,b,j)
T1jbai(j,b,a,i) *= 0.5
#
Tjbai(j,b,a,i) += T1jbai(j,b,a,i)
#
ENDDO j1
ENDDO b1
#
# Contribution to T2new_aa
# ------------------------
#
DO a1
DO i1
#
GET T2old_ab(a1,i1,b,j)
#
R1aiai(a1,i1,a,i) = T2old_ab(a1,i1,b,j)*Tjbai(j,b,a,i)
EXECUTE ENERGY_DENOMINATOR R1aiai
#
R2aiai(a1,i,a,i1) = R1aiai(a1,i1,a,i)
R2aiai(a1,i,a,i1)*= -1.0
R3aiai(a,i1,a1,i) = R1aiai(a1,i1,a,i)
R3aiai(a,i1,a1,i)*= -1.0
R4aiai(a,i,a1,i1) = R1aiai(a1,i1,a,i)
#
PUT T2new_aa(a1,i1,a,i) += R1aiai(a1,i1,a,i)
PUT T2new_aa(a1,i,a,i1) += R2aiai(a1,i,a,i1)
PUT T2new_aa(a,i1,a1,i) += R3aiai(a,i1,a1,i)
PUT T2new_aa(a,i,a1,i1) += R4aiai(a,i,a1,i1)
#
ENDDO i1
ENDDO a1
#
# Contribution to T2new_ab
# ------------------------
#
DO j1
DO b1
#
GET T2old_bb(b1,j1,b,j)
#
R1aibj(a,i,b1,j1) = T2old_bb(b1,j1,b,j)*Tjbai(j,b,a,i)
EXECUTE ENERGY_DENOMINATOR R1aibj
#
PUT T2new_ab(a,i,b1,j1) += R1aibj(a,i,b1,j1)
#
ENDDO b1
ENDDO j1
#
ENDPARDO j, b, a, i
#
ENDPROC WMEBJBA
# ---------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# Compute contributions coming from -t^a_m t^e_i (V^{mb}_{ej)-V^{mb}_{je})
#
PROC T2AAS2
# -----------
#
PARDO i, i1, a2, i2
#
Tiiai(i,i1,a2,i2) = 0.0
#
DO a1
#
GET Vippi(i1,a1,a2,i2)
GET Vppii(a2,a1,i1,i2)
Tppii(a2,a1,i1,i2) = Vippi(i1,a1,a2,i2)
Tppii(a2,a1,i1,i2) -= Vppii(a2,a1,i1,i2)
#
GET t1a_old(a1,i)
T1iiai(i,i1,a2,i2) = Tppii(a2,a1,i1,i2)*t1a_old(a1,i)
Tiiai(i,i1,a2,i2) -= T1iiai(i,i1,a2,i2)
#
ENDDO a1
#
DO a
#
GET t1a_old(a,i1)
Taiai(a,i,a2,i2) = Tiiai(i,i1,a2,i2)*t1a_old(a,i1)
EXECUTE ENERGY_DENOMINATOR Taiai
PUT T2new_aa(a,i,a2,i2) += Taiai(a,i,a2,i2)
#
ENDDO a
#
ENDPARDO i, i1, a2, i2
#
PARDO i, i1, a2, i2
#
Tiiai(i2,i1,a2,i) = 0.0
#
DO a1
#
GET Vippi(i1,a1,a2,i)
GET Vppii(a2,a1,i1,i)
Tppii(a2,a1,i1,i) = Vippi(i1,a1,a2,i)
Tppii(a2,a1,i1,i) -= Vppii(a2,a1,i1,i)
#
GET t1a_old(a1,i2)
T1iiai(i2,i1,a2,i) = Tppii(a2,a1,i1,i)*t1a_old(a1,i2)
Tiiai(i2,i1,a2,i) += T1iiai(i2,i1,a2,i)
#
ENDDO a1
#
DO a
#
GET t1a_old(a,i1)
Taiai(a,i,a2,i2) = Tiiai(i2,i1,a2,i)*t1a_old(a,i1)
EXECUTE ENERGY_DENOMINATOR Taiai
PUT T2new_aa(a,i,a2,i2) += Taiai(a,i,a2,i2)
#
ENDDO a
#
ENDPARDO i, i1, a2, i2
#
PARDO i, i1, a, i2
#
Tiiai(i,i1,a,i2) = 0.0
#
DO a1
#
GET Vippi(i1,a1,a,i2)
GET Vppii(a,a1,i1,i2)
Tppii(a,a1,i1,i2) = Vippi(i1,a1,a,i2)
Tppii(a,a1,i1,i2) -= Vppii(a,a1,i1,i2)
#
GET t1a_old(a1,i)
T1iiai(i,i1,a,i2) = Tppii(a,a1,i1,i2)*t1a_old(a1,i)
Tiiai(i,i1,a,i2) += T1iiai(i,i1,a,i2)
#
ENDDO a1
#
DO a2
#
GET t1a_old(a2,i1)
Taiai(a,i,a2,i2) = Tiiai(i,i1,a,i2)*t1a_old(a2,i1)
EXECUTE ENERGY_DENOMINATOR Taiai
PUT T2new_aa(a,i,a2,i2) += Taiai(a,i,a2,i2)
#
ENDDO a2
#
ENDPARDO i, i1, a, i2
#
PARDO i2, i1, a, i
#
Tiiai(i,i1,a,i) = 0.0
#
DO a1
#
GET Vippi(i1,a1,a,i)
GET Vppii(a,a1,i1,i)
Tppii(a,a1,i1,i) = Vippi(i1,a1,a,i)
Tppii(a,a1,i1,i) -= Vppii(a,a1,i1,i)
#
GET t1a_old(a1,i2)
T1iiai(i2,i1,a,i) = Tppii(a,a1,i1,i)*t1a_old(a1,i2)
Tiiai(i2,i1,a,i) += T1iiai(i2,i1,a,i)
#
ENDDO a1
#
DO a2
#
GET t1a_old(a2,i1)
Taiai(a,i,a2,i2) = Tiiai(i2,i1,a,i)*t1a_old(a2,i1)
Taiai(a,i,a2,i2) *= -1.0
EXECUTE ENERGY_DENOMINATOR Taiai
PUT T2new_aa(a,i,a2,i2) += Taiai(a,i,a2,i2)
#
ENDDO a2
#
ENDPARDO i2, i1, a, i
#
ENDPROC T2AAS2
# --------------
#
PROC T2BBS2
# -----------
#
PARDO j, j1, b2, j2
#
Tjjbj(j,j1,b2,j2) = 0.0
#
DO b1
#
GET Vjqqj(j1,b1,b2,j2)
GET Vqqjj(b2,b1,j1,j2)
Tqqjj(b2,b1,j1,j2) = Vjqqj(j1,b1,b2,j2)
Tqqjj(b2,b1,j1,j2) -= Vqqjj(b2,b1,j1,j2)
#
GET t1b_old(b1,j)
T1jjbj(j,j1,b2,j2) = Tqqjj(b2,b1,j1,j2)*t1b_old(b1,j)
Tjjbj(j,j1,b2,j2) -= T1jjbj(j,j1,b2,j2)
#
ENDDO b1
#
DO b
#
GET t1b_old(b,j1)
Tbjbj(b,j,b2,j2) = Tjjbj(j,j1,b2,j2)*t1b_old(b,j1)
EXECUTE ENERGY_DENOMINATOR Tbjbj
PUT T2new_bb(b,j,b2,j2) += Tbjbj(b,j,b2,j2)
#
ENDDO b
#
ENDPARDO j, j1, b2, j2
#
PARDO j, j1, b2, j2
#
Tjjbj(j2,j1,b2,j) = 0.0
#
DO b1
#
GET Vjqqj(j1,b1,b2,j)
GET Vqqjj(b2,b1,j1,j)
Tqqjj(b2,b1,j1,j) = Vjqqj(j1,b1,b2,j)
Tqqjj(b2,b1,j1,j) -= Vqqjj(b2,b1,j1,j)
#
GET t1b_old(b1,j2)
T1jjbj(j2,j1,b2,j) = Tqqjj(b2,b1,j1,j)*t1b_old(b1,j2)
Tjjbj(j2,j1,b2,j) += T1jjbj(j2,j1,b2,j)
#
ENDDO b1
#
DO b
#
GET t1b_old(b,j1)
Tbjbj(b,j,b2,j2) = Tjjbj(j2,j1,b2,j)*t1b_old(b,j1)
EXECUTE ENERGY_DENOMINATOR Tbjbj
PUT T2new_bb(b,j,b2,j2) += Tbjbj(b,j,b2,j2)
#
ENDDO b
#
ENDPARDO j, j1, b2, j2
#
PARDO j, j1, b, j2
#
Tjjbj(j,j1,b,j2) = 0.0
#
DO b1
#
GET Vjqqj(j1,b1,b,j2)
GET Vqqjj(b,b1,j1,j2)
Tqqjj(b,b1,j1,j2) = Vjqqj(j1,b1,b,j2)
Tqqjj(b,b1,j1,j2) -= Vqqjj(b,b1,j1,j2)
#
GET t1b_old(b1,j)
T1jjbj(j,j1,b,j2) = Tqqjj(b,b1,j1,j2)*t1b_old(b1,j)
Tjjbj(j,j1,b,j2) += T1jjbj(j,j1,b,j2)
#
ENDDO b1
#
DO b2
#
GET t1b_old(b2,j1)
Tbjbj(b,j,b2,j2) = Tjjbj(j,j1,b,j2)*t1b_old(b2,j1)
EXECUTE ENERGY_DENOMINATOR Tbjbj
PUT T2new_bb(b,j,b2,j2) += Tbjbj(b,j,b2,j2)
#
ENDDO b2
#
ENDPARDO j, j1, b, j2
#
PARDO j2, j1, b, j
#
Tjjbj(j,j1,b,j) = 0.0
#
DO b1
#
GET Vjqqj(j1,b1,b,j)
GET Vqqjj(b,b1,j1,j)
Tqqjj(b,b1,j1,j) = Vjqqj(j1,b1,b,j)
Tqqjj(b,b1,j1,j) -= Vqqjj(b,b1,j1,j)
#
GET t1b_old(b1,j2)
T1jjbj(j2,j1,b,j) = Tqqjj(b,b1,j1,j)*t1b_old(b1,j2)
Tjjbj(j2,j1,b,j) += T1jjbj(j2,j1,b,j)
#
ENDDO b1
#
DO b2
#
GET t1b_old(b2,j1)
Tbjbj(b,j,b2,j2) = Tjjbj(j2,j1,b,j)*t1b_old(b2,j1)
Tbjbj(b,j,b2,j2) *= -1.0
EXECUTE ENERGY_DENOMINATOR Tbjbj
PUT T2new_bb(b,j,b2,j2) += Tbjbj(b,j,b2,j2)
#
ENDDO b2
#
ENDPARDO j2, j1, b, j
#
ENDPROC T2BBS2
# --------------
#
PROC T2ABS2
# -----------
#
PARDO i1, i, b, j
#
Tiibj(i1,i,b,j) = 0.0
#
DO a1
#
GET Vipqj(i1,a1,b,j)
#
GET t1a_old(a1,i)
T1iibj(i1,i,b,j) = Vipqj(i1,a1,b,j)*t1a_old(a1,i)
Tiibj(i1,i,b,j) += T1iibj(i1,i,b,j)
#
ENDDO a1
#
DO a
#
GET t1a_old(a,i1)
Taibj(a,i,b,j) = Tiibj(i1,i,b,j)*t1a_old(a,i1)
Taibj(a,i,b,j) *= -1.0
EXECUTE ENERGY_DENOMINATOR Taibj
PUT T2new_ab(a,i,b,j) += Taibj(a,i,b,j)
#
ENDDO a
#
ENDPARDO i1, i, b, j
#
PARDO i1, i, b, j
#
Tiibj(i1,i,b,j) = 0.0
#
DO b1
#
GET Vqqii(b,b1,i1,i)
GET t1b_old(b1,j)
#
T1iibj(i1,i,b,j) = Vqqii(b,b1,i1,i)*t1b_old(b1,j)
Tiibj(i1,i,b,j) += T1iibj(i1,i,b,j)
#
ENDDO b1
#
DO a
#
GET t1a_old(a,i1)
Taibj(a,i,b,j) = Tiibj(i1,i,b,j)*t1a_old(a,i1)
Taibj(a,i,b,j) *= -1.0
EXECUTE ENERGY_DENOMINATOR Taibj
PUT T2new_ab(a,i,b,j) += Taibj(a,i,b,j)
#
ENDDO a
#
ENDPARDO i1, i, b, j
#
PARDO j1, i, a, j
#
Tjjai(j1,j,a,i) = 0.0
#
DO a1
#
GET Vppjj(a,a1,j1,j)
GET t1a_old(a1,i)
#
T1jjai(j1,j,a,i) = Vppjj(a,a1,j1,j)*t1a_old(a1,i)
Tjjai(j1,j,a,i) += T1jjai(j1,j,a,i)
#
ENDDO a1
#
DO b
#
GET t1b_old(b,j1)
Taibj(a,i,b,j) = Tjjai(j1,j,a,i)*t1b_old(b,j1)
Taibj(a,i,b,j) *= -1.0
EXECUTE ENERGY_DENOMINATOR Taibj
PUT T2new_ab(a,i,b,j) += Taibj(a,i,b,j)
#
ENDDO b
#
ENDPARDO j1, i, a, j
#
PARDO j1, j, a, i
#
Tjjai(j1,j,a,i) = 0.0
#
DO b1
#
GET Vipqj(i,a,b1,j1)
GET t1b_old(b1,j)
#
T1jjai(j1,j,a,i) = Vipqj(i,a,b1,j1)*t1b_old(b1,j)
Tjjai(j1,j,a,i) += T1jjai(j1,j,a,i)
#
ENDDO b1
#
DO b
#
GET t1b_old(b,j1)
Taibj(a,i,b,j) = Tjjai(j1,j,a,i)*t1b_old(b,j1)
Taibj(a,i,b,j) *= -1.0
EXECUTE ENERGY_DENOMINATOR Taibj
PUT T2new_ab(a,i,b,j) += Taibj(a,i,b,j)
#
ENDDO b
#
ENDPARDO j1, j, a, i
#
#
ENDPROC T2ABS2
# --------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# Compute contributions from 'Wmjbe'. This needs to be checked
#
PROC WMJBEab
# -------------
#
PARDO i1, b1, b, i
#
GET Vqqii(b,b1,i1,i)
Tiiqq(i1,i,b,b1) = Vqqii(b,b1,i1,i)
#
DO a1
#
GET Vipqq(i1,a1,b,b1)
GET t1a_old(a1,i)
T1iiqq(i1,i,b,b1) = Vipqq(i1,a1,b,b1)*t1a_old(a1,i)
Tiiqq(i1,i,b,b1) += T1iiqq(i1,i,b,b1)
#
ENDDO a1
#
DO j1
#
GET Vqqii(j1,b1,i1,i)
GET t1b_old(b,j1)
#
T1iiqq(i1,i,b,b1) = Vqqii(j1,b1,i1,i)*t1b_old(b,j1)
Tiiqq(i1,i,b,b1) -= T1iiqq(i1,i,b,b1)
#
ENDDO j1
#
DO j1
DO a1
#
GET T2old_ab(a1,i,b,j1)
GET Vpiqj(a1,i1,b1,j1)
#
GET t1a_old(a1,i)
GET t1b_old(b,j1)
Taibj(a1,i,b,j1) = t1a_old(a1,i)^t1b_old(b,j1)
T1aibj(a1,i,b,j1) = 0.5*T2old_ab(a1,i,b,j1)
T1aibj(a1,i,b,j1) += Taibj(a1,i,b,j1)
#
T1iiqq(i1,i,b,b1) = T1aibj(a1,i,b,j1)*Vpiqj(a1,i1,b1,j1)
Tiiqq(i1,i,b,b1) -= T1iiqq(i1,i,b,b1)
#
ENDDO a1
ENDDO j1
#
# Calculate contribution to the amplitudes
# ----------------------------------------
#
DO a
DO j
#
GET T2old_ab(a,i1,b1,j)
#
Taibj(a,i,b,j) = Tiiqq(i1,i,b,b1)*T2old_ab(a,i1,b1,j)
Taibj(a,i,b,j) *= -1.0
EXECUTE ENERGY_DENOMINATOR Taibj
PUT T2new_ab(a,i,b,j) += Taibj(a,i,b,j)
#
ENDDO j
ENDDO a
#
ENDPARDO i1, b1, b, i
#
ENDPROC WMJBEab
# ---------------
#
PROC WMJBEba
# -------------
#
PARDO j1, a1, a, j
#
GET Vppjj(a,a1,j1,j)
Tjjpp(j1,j,a,a1) = Vppjj(a,a1,j1,j)
#
DO b1
#
GET Vppqq(a1,a,b1,j1)
GET t1b_old(b1,j)
T1jjpp(j1,j,a,a1) = Vppqq(a1,a,b1,j1)*t1b_old(b1,j)
Tjjpp(j1,j,a,a1) += T1jjpp(j1,j,a,a1)
#
ENDDO b1
#
DO i1
#
GET Vppjj(i1,a1,j1,j)
GET t1a_old(a,i1)
T1jjpp(j1,j,a,a1) = Vppjj(i1,a1,j1,j)*t1a_old(a,i1)
Tjjpp(j1,j,a,a1) -= T1jjpp(j1,j,a,a1)
#
ENDDO i1
#
DO i1
DO b1
#
GET T2old_ab(a,i1,b1,j)
GET Vpiqj(a1,i1,b1,j1)
#
GET t1a_old(a,i1)
GET t1b_old(b1,j)
#
Taibj(a,i1,b1,j) = t1b_old(b1,j)^t1a_old(a,i1)
T1aibj(a,i1,b1,j) = 0.5*T2old_ab(a,i1,b1,j)
T1aibj(a,i1,b1,j) += Taibj(a,i1,b1,j)
#
T1jjpp(j1,j,a,a1) = T1aibj(a,i1,b1,j)*Vpiqj(a1,i1,b1,j1)
Tjjpp(j1,j,a,a1) -= T1jjpp(j1,j,a,a1)
#
ENDDO b1
ENDDO i1
#
# Calculate contribution to the amplitudes
# ----------------------------------------
#
DO b
DO i
#
GET T2old_ab(a1,i,b,j1)
#
Taibj(a,i,b,j) = Tjjpp(j1,j,a,a1)*T2old_ab(a1,i,b,j1)
EXECUTE ENERGY_DENOMINATOR Taibj
Taibj(a,i,b,j) *= -1.0
PUT T2new_ab(a,i,b,j) += Taibj(a,i,b,j)
#
ENDDO i
ENDDO b
#
ENDPARDO j1, a1, a, j
#
ENDPROC WMJBEba
# ---------------
#
#
# SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
#
PROC WMEBJ
#
CALL WMEBJAA
CALL WMEBJBB
CALL WMEBJAB
CALL WMEBJBA
CALL WMJBEab
CALL WMJBEba
CALL T2AAS2
CALL T2BBS2
CALL T2ABS2
#
ENDPROC WMEBJ
#
# SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC UPDATET2
# -------------
#
PARDO a, a1, i, i1
#
GET T2new_aa(a,i,a1,i1)
Taiai(a,i,a1,i1) = T2new_aa(a,i,a1,i1)
PUT T2old_aa(a,i,a1,i1) = Taiai(a,i,a1,i1)
#
ENDPARDO a, a1, i, i1
#
PARDO b, b1, j, j1
#
GET T2new_bb(b,j,b1,j1)
Tbjbj(b,j,b1,j1) = T2new_bb(b,j,b1,j1)
PUT T2old_bb(b,j,b1,j1) = Tbjbj(b,j,b1,j1)
#
ENDPARDO b, b1, j, j1
#
PARDO b, a, j, i
#
GET T2new_ab(a,i,b,j)
Taibj(a,i,b,j) = T2new_ab(a,i,b,j)
PUT T2old_ab(a,i,b,j) = Taibj(a,i,b,j)
#
ENDPARDO b, a, j, i
#
ENDPROC UPDATET2
# ----------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
PROC UPDATET1
# -------------
#
PARDO a, i
#
GET t1a_new(a,i)
tai(a,i) = t1a_new(a,i)
PUT t1a_old(a,i) = tai(a,i)
#
ENDPARDO a, i
#
PARDO b, j
#
GET t1b_new(b,j)
tbj(b,j) = t1b_new(b,j)
PUT t1b_old(b,j) = t1b_new(b,j)
#
ENDPARDO b, j
#
ENDPROC UPDATET1
# ----------------
#
# PPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPPP
#
# SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
#
# This procedure computes the second-order energy(UHF). Very simple routine
#
# ------------------------------------------------------------------------
#
PROC MP2_UHF
#
# ------------------------------------------------------------------------
#
esum = 0.0
ecorraa = 0.0
PARDO a, a1, i, i1
#
GET Vpipi(a,i,a1,i1)
GET Vpipi(a,i1,a1,i)
#
Taiai(a,i,a1,i1) = Vpipi(a,i1,a1,i)
T1aiai(a,i,a1,i1) = Vpipi(a,i,a1,i1)
T1aiai(a,i,a1,i1) -= Taiai(a,i,a1,i1)
#
execute energy_denominator T1aiai
PUT T2old_aa(a,i,a1,i1) = T1aiai(a,i,a1,i1)
#
etemp = T1aiai(a,i,a1,i1)*Vpipi(a,i,a1,i1)
etemp = 0.5*etemp
# execute print_scalar etemp
esum += etemp
#
ENDPARDO a, a1, i, i1
#
execute sip_barrier Vblock
collective ecorraa += esum
execute sip_barrier Vblock
execute print_scalar ecorraa
#
ecorrbb = 0.0
esum = 0.0
PARDO b, b1, j, j1
#
GET Vqjqj(b,j,b1,j1)
GET Vqjqj(b,j1,b1,j)
#
Tbjbj(b,j,b1,j1) = Vqjqj(b,j1,b1,j)
Tbjbj(b,j,b1,j1) -= Vqjqj(b,j,b1,j1)
Tbjbj(b,j,b1,j1) *= -1.0
#
execute energy_denominator Tbjbj
PUT T2old_bb(b,j,b1,j1) = Tbjbj(b,j,b1,j1)
#
etemp = Tbjbj(b,j,b1,j1)*Vqjqj(b,j,b1,j1)
etemp = 0.5*etemp
# execute print_scalar etemp
esum += etemp
#
ENDPARDO b, b1, j, j1
collective ecorrbb += esum
execute sip_barrier Vblock
execute print_scalar ecorrbb
#
ecorrab = 0.0
esum = 0.0
PARDO a, b, i, j
#
GET Vpiqj(a,i,b,j)
#
Taibj(a,i,b,j) = Vpiqj(a,i,b,j)
#
execute energy_denominator Taibj
PUT T2old_ab(a,i,b,j) = Taibj(a,i,b,j)
#
etemp = Taibj(a,i,b,j)*Vpiqj(a,i,b,j)
esum += etemp
#
ENDPARDO a, b, i, j
collective ecorrab += esum
execute sip_barrier Vblock
execute print_scalar ecorrab
#
mp2_energy = ecorraa
mp2_energy += ecorrbb
mp2_energy += ecorrab
execute print_scalar mp2_energy
#
# ------------------------------------------------------------------------
#
ENDPROC MP2_UHF
#
# ------------------------------------------------------------------------
#
# ------------------------------------------------------------------------
#
PROC ENERGY_NEW
#
# ------------------------------------------------------------------------
#
esum = 0.0
ecorraa = 0.0
PARDO a, a1, i, i1
#
GET Vpipi(a,i,a1,i1)
GET Vpipi(a,i1,a1,i)
GET T2new_aa(a,i,a1,i1)
#
Taiai(a,i,a1,i1) = Vpipi(a,i1,a1,i)
T1aiai(a,i,a1,i1) = Vpipi(a,i,a1,i1)
T1aiai(a,i,a1,i1) -= Taiai(a,i,a1,i1)
#
GET t1a_new(a1,i1)
GET t1a_new(a1,i)
GET t1a_new(a,i1)
GET t1a_new(a,i)
#
tai(a1,i1) = t1a_new(a1,i1)
T2aiai(a,i,a1,i1) = t1a_new(a,i)^tai(a1,i1)
tai(a,i1) = t1a_new(a,i1)
T3aiai(a,i,a1,i1) = t1a_new(a1,i)^tai(a,i1)
T2aiai(a,i,a1,i1) -= T3aiai(a,i,a1,i1)
T2aiai(a,i,a1,i1) += T2new_aa(a,i,a1,i1)
#
etemp = T1aiai(a,i,a1,i1)*T2aiai(a,i,a1,i1)
etemp = 0.25*etemp
esum += etemp
#
ENDPARDO a, a1, i, i1
#
execute sip_barrier Vblock
collective ecorraa += esum
execute sip_barrier Vblock
execute print_scalar ecorraa
#
ecorrbb = 0.0
esum = 0.0
PARDO b, b1, j, j1
#
GET Vqjqj(b,j,b1,j1)
GET Vqjqj(b,j1,b1,j)
GET T2new_bb(b,j,b1,j1)
#
Tbjbj(b,j,b1,j1) = Vqjqj(b,j1,b1,j)
Tbjbj(b,j,b1,j1) -= Vqjqj(b,j,b1,j1)
#
GET t1b_new(b1,j1)
GET t1b_new(b1,j)
GET t1b_new(b,j1)
GET t1b_new(b,j)
#
tbj(b1,j1) = t1b_new(b1,j1)
T2bjbj(b,j,b1,j1) = t1b_new(b,j)^tbj(b1,j1)
tbj(b,j1) = t1b_new(b,j1)
T3bjbj(b,j,b1,j1) = t1b_new(b1,j)^tbj(b,j1)
T2bjbj(b,j,b1,j1) -= T3bjbj(b,j,b1,j1)
T2bjbj(b,j,b1,j1) += T2new_bb(b,j,b1,j1)
#
etemp = Tbjbj(b,j,b1,j1)*T2bjbj(b,j,b1,j1)
etemp = -0.25*etemp
# execute print_scalar etemp
esum += etemp
#
ENDPARDO b, b1, j, j1
collective ecorrbb += esum
execute sip_barrier Vblock
execute print_scalar ecorrbb
#
ecorrab = 0.0
esum = 0.0
PARDO a, b, i, j
#
GET Vpiqj(a,i,b,j)
GET T2new_ab(a,i,b,j)
GET t1a_new(a,i)
GET t1b_new(b,j)
#
Taibj(a,i,b,j) = t1a_new(a,i)^t1b_new(b,j)
Taibj(a,i,b,j) += T2new_ab(a,i,b,j)
#
etemp = Taibj(a,i,b,j)*Vpiqj(a,i,b,j)
esum += etemp
#
ENDPARDO a, b, i, j
collective ecorrab += esum
execute sip_barrier Vblock
execute print_scalar ecorrab
#
mp2_energy = ecorraa
mp2_energy += ecorrbb
mp2_energy += ecorrab
execute print_scalar mp2_energy
#
# ------------------------------------------------------------------------
#
ENDPROC ENERGY_NEW
#
# ------------------------------------------------------------------------
#
# SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
#
# MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM
#
# BEGIN MAIN PROGRAM
# ------------------
#
CALL TRAN_UHF_P1 # perform partial transformation
#
CREATE T2old_aa
CREATE T2old_ab
CREATE T2old_bb
#
CREATE t1a_old
CREATE t1a_new
CREATE t1b_old
CREATE t1b_new
#
CREATE Fae_a
CREATE Fae_b
CREATE Fme_a
CREATE Fme_b
CREATE Fmi_a
CREATE Fmi_b
EXECUTE SIP_BARRIER T2old_aa
#
CALL IGUESS_UHF # get initial second-order guess
EXECUTE SIP_BARRIER T2old_aa
CALL MP2_UHF
#
DO KITER
#
# Form Tau and Taup
# -----------------
#
EXECUTE SIP_BARRIER T2old_aa
#
CREATE TAU_aa
CREATE TAU_ab
CREATE TAU_bb
CREATE TAUP_aa
CREATE TAUP_ab
CREATE TAUP_bb
#
EXECUTE SIP_BARRIER TAU_aa
#
CALL TAU
EXECUTE SIP_BARRIER TAU_aa
#
# Form one-particle intermediates
# -------------------------------
#
CALL FAE
CALL FMI
CALL FME
EXECUTE SIP_BARRIER fae_a
#
# Calculate new one-particle amplitudes
# -------------------------------------
#
CALL T1ANEW
CALL T1BNEW
#
# Calculate new two-particle amplitudes
# -------------------------------------
#
CALL WMINJ # Small distributed two-particle array
#
CALL T2NEWAA
CALL T2NEWBB
CALL T2NEWAB
#
CALL AOLADDER
CALL WAEBF
CALL WMEBJ
EXECUTE SIP_BARRIER fae_a
#
CALL UPDATET1
CALL UPDATET2
#
EXECUTE SIP_BARRIER TAU_aa
CALL ENERGY_NEW
EXECUTE SIP_BARRIER TAU_aa
#
DELETE TAU_aa
DELETE TAU_ab
DELETE TAU_bb
DELETE TAUP_aa
DELETE TAUP_ab
DELETE TAUP_bb
#
DELETE T2new_aa
DELETE T2new_bb
DELETE T2new_ab
#
DELETE Wminj_aa
DELETE Wminj_ab
DELETE Wminj_bb
#
ENDDO KITER
#
ENDSIAL CCSD_UHF_P1_DO1
#
# EEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEE
#
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