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|
# Copyright (c) 2003-2010 University of Florida
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# The GNU General Public License is included in this distribution
# in the file COPYRIGHT.
SIAL EOMCCSD_DENSITY_UHF
#
#
#-------------------------------------------------------------------------
#
#
# ...Declare variables...
#
#
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 a = bavirt, eavirt
MOAINDEX a1= bavirt, eavirt
MOAINDEX a2= bavirt, eavirt
MOBINDEX j = bbocc, ebocc
MOBINDEX j1= bbocc, ebocc
MOBINDEX j2= bbocc, ebocc
MOBINDEX b = bbvirt, ebvirt
MOBINDEX b1= bbvirt, ebvirt
MOBINDEX b2= bbvirt, ebvirt
MOAINDEX p = baocc, eavirt
MOAINDEX p1= baocc, eavirt
MOBINDEX q = bbocc, ebvirt
MOBINDEX q1= bbocc, ebvirt
INDEX jatom = 1, natoms
INDEX kindex26 = 1, 26
INDEX kindex12 = 1, 12
INDEX indone = 1, 1
INDEX kroot = 1, 12
INDEX indstate = 1, 12
INDEX moment = 1, 3
INDEX secmom = 1, 6
INDEX octmom = 1, 10
LOCAL GRDSECM (secmom,indone)
LOCAL EXCSECM (secmom,indone)
LOCAL GRDQUAD (secmom,indone)
LOCAL EXCQUAD (secmom,indone)
LOCAL GRDOCTM (octmom,indone)
LOCAL EXCOCTM (octmom,indone)
SERVED R2AA_VECS (a,i,a1,i1,kroot)
SERVED R2BB_VECS (b,j,b1,j1,kroot)
SERVED R2AB_VECS (a,i,b ,j ,kroot)
SERVED L2AA_VECS (i,a,i1,a1,kroot)
SERVED L2BB_VECS (j,b,j1,b1,kroot)
SERVED L2AB_VECS (i,a,j ,b ,kroot)
SERVED R2AA (a,i,a1,i1)
SERVED R2BB (b,j,b1,j1)
SERVED R2AB (a,i,b,j)
SERVED L2AA (i,a,i1,a1)
SERVED L2BB (j,b,j1,b1)
SERVED L2AB (i,a,j,b)
SERVED A2AA (i,a,i1,a1)
SERVED A2BB (j,b,j1,b1)
SERVED A2AB (i,a,j,b)
DISTRIBUTED R1A_VECS (a,i,kroot)
DISTRIBUTED R1B_VECS (b,j,kroot)
DISTRIBUTED L1A_VECS (i,a,kroot)
DISTRIBUTED L1B_VECS (j,b,kroot)
DISTRIBUTED R1A (a,i)
DISTRIBUTED R1B (b,j)
DISTRIBUTED L1A (i,a)
DISTRIBUTED L1B (j,b)
DISTRIBUTED A1A (i,a)
DISTRIBUTED A1B (j,b)
DISTRIBUTED T1A (a,i)
DISTRIBUTED T1B (b,j)
DISTRIBUTED REE (kindex12,indone)
DISTRIBUTED LEE (kindex12,indone)
TEMP TEE (kindex12,indone)
TEMP TMOM_DATA (kindex26,kindex26)
SERVED T2AA (a,i,a1,i1)
SERVED T2AB (a,i,b,j)
SERVED T2BB (b,j,b1,j1)
TEMP tiaia (i,a,i1,a1)
TEMP tjbjb (j,b,j1,b1)
TEMP tiajb (i,a,j ,b )
TEMP taibj (a,i,b ,j )
TEMP tjbia (j,b,i ,a )
TEMP taiai (a,i,a1,i1)
TEMP tbjbj (b,j,b1,j1)
TEMP tia (i,a)
TEMP tia2 (i,a)
TEMP tia3 (i,a)
TEMP tai (a,i)
TEMP tai2 (a,i)
TEMP tjb (j,b)
TEMP tjb2 (j,b)
TEMP tjb3 (j,b)
TEMP tbj (b,j)
TEMP tbj2 (b,j)
TEMP tbj3 (b,j)
TEMP tii (i1,i)
TEMP tjj (j1,j)
TEMP taa (a,a1)
TEMP taa2 (a,a1)
TEMP tbb (b,b1)
TEMP tbb2 (b,b1)
TEMP tii1 (i,i1)
TEMP tii2 (i,i1)
TEMP tjj1 (j,j1)
TEMP tjj2 (j,j1)
TEMP taa1 (a,a1)
TEMP tbb1 (b,b1)
LOCAL lai (a,i)
LOCAL lbj (b,j)
LOCAL lia (i,a)
LOCAL ljb (j,b)
LOCAL laa (a,a1)
LOCAL lbb (b,b1)
LOCAL lii (i,i1)
LOCAL ljj (j,j1)
LOCAL lxx (mu,nu)
TEMP txx (mu,nu)
TEMP txx2 (mu,nu)
TEMP txx3 (mu,nu)
TEMP txi (mu,i)
TEMP txj (mu,j)
TEMP txa (mu,a)
TEMP txb (mu,b)
DISTRIBUTED HBAR_ia (i,a)
DISTRIBUTED HBAR_jb (j,b)
SERVED VSaiai (p,i,p1,i1)
SERVED VSbjbj (q,j,q1,j1)
SERVED Vaibj (p,i,q,j)
DISTRIBUTED DENS_VV_A (a,a1)
DISTRIBUTED DENS_VV_B (b,b1)
DISTRIBUTED DENS_OO_A (i,i1)
DISTRIBUTED DENS_OO_B (j,j1)
DISTRIBUTED DENS_OV_A (i,a)
DISTRIBUTED DENS_OV_B (j,b)
DISTRIBUTED DENS_VO_A (a,i)
DISTRIBUTED DENS_VO_B (b,j)
DISTRIBUTED DENS_INT_OV_A (i,a)
DISTRIBUTED DENS_INT_OV_B (j,b)
DISTRIBUTED T1L1_OO_A (i,i1)
DISTRIBUTED T1L1_OO_B (j,j1)
DISTRIBUTED T2L2_OO_A (i,i1)
DISTRIBUTED T2L2_OO_B (j,j1)
DISTRIBUTED T2L2_VV_A (a,a1)
DISTRIBUTED T2L2_VV_B (b,b1)
DISTRIBUTED R2L2_OO_A (i,i1)
DISTRIBUTED R2L2_OO_B (j,j1)
DISTRIBUTED R2L2_VV_A (a,a1)
DISTRIBUTED R2L2_VV_B (b,b1)
DISTRIBUTED AO_DENS (mu,nu)
DISTRIBUTED DHF (mu,nu)
LOCAL liaia (i,a,i1,a1)
LOCAL laiai (a,i,a1,i1)
LOCAL laibj (a,i,b, j )
LOCAL liajb (i,a,j, b )
LOCAL laiai2 (a,i,a1,i2)
LOCAL laibj2 (a,i1,b,j )
LOCAL laiai3 (a,i,a1,i2)
LOCAL laibj3 (a,i1,b, j)
LOCAL lbjbj (b,j,b1,j1)
LOCAL lbjbj2 (b,j,b1,j2)
LOCAL lbjbj3 (b,j,b1,j2)
SCALAR ZERO
SCALAR ONE
SCALAR TWO
SCALAR THREE
SCALAR ONEHALF
SCALAR tmpnuc
SCALAR dipnuc
SCALAR dipnucx
SCALAR dipnucy
SCALAR dipnucz
SCALAR AMPLTHRESH
SCALAR OMEGA
SCALAR OMEGA2
SCALAR L_OMEGA
SCALAR OLD_R0
SCALAR R0
SCALAR L0
SCALAR R0_THRESH
SCALAR LOGRIGHT
SCALAR GROUNDSTATE
SCALAR EXCITESTATE
SCALAR LRNORM
SCALAR root_thresh
SCALAR iroot
SCALAR imomcount
SCALAR rootcount
SCALAR ncount
SCALAR norm_thresh
SCALAR etemp
SCALAR etemp1
SCALAR etemp2
SCALAR etemp3
SCALAR etemp4
SCALAR etemp5
SCALAR etemp6
SCALAR esum
SCALAR sum1
SCALAR sum2
SCALAR sum3
SCALAR sum4
SCALAR sum5
SCALAR sum6
SCALAR OSC_STREN
SCALAR OSC_STREN1
SCALAR OSC_STREN2
SCALAR OSC_STREN3
SCALAR OSC_STREN_X
SCALAR OSC_STREN_Y
SCALAR OSC_STREN_Z
SCALAR DIP_SCF_X
SCALAR DIP_SCF_Y
SCALAR DIP_SCF_Z
SCALAR DIP_EXC_X
SCALAR DIP_EXC_Y
SCALAR DIP_EXC_Z
SCALAR DIP_GRD_X
SCALAR DIP_GRD_Y
SCALAR DIP_GRD_Z
SCALAR DIP_MOM_X
SCALAR DIP_MOM_Y
SCALAR DIP_MOM_Z
SCALAR DIP_MOM_X_L
SCALAR DIP_MOM_Y_L
SCALAR DIP_MOM_Z_L
SCALAR DIP_MOM_X_R
SCALAR DIP_MOM_Y_R
SCALAR DIP_MOM_Z_R
SCALAR DIPXY
SCALAR DIPXZ
SCALAR DIPYZ
SCALAR POLXX
SCALAR POLYY
SCALAR POLZZ
SCALAR POLXY
SCALAR POLXZ
SCALAR POLYZ
SCALAR POLTOTXX
SCALAR POLTOTYY
SCALAR POLTOTZZ
SCALAR POLTOTXY
SCALAR POLTOTXZ
SCALAR POLTOTYZ
SCALAR SECONDMOM
#
#
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
#
# ------------
PROC READ
# ------------
#
# ...Create necessary arrays...
#
CREATE REE
CREATE LEE
CREATE HBAR_ia
CREATE HBAR_jb
CREATE T1A
CREATE T1B
CREATE R1A_VECS
CREATE R1B_VECS
CREATE L1A_VECS
CREATE L1B_VECS
CREATE A1A
CREATE A1B
EXECUTE SIP_BARRIER
EXECUTE SERVER_BARRIER
EXECUTE LIST_TO_BLOCKS REE
EXECUTE LIST_TO_BLOCKS R1A_VECS
EXECUTE LIST_TO_BLOCKS R1B_VECS
EXECUTE LIST_TO_BLOCKS R2AA_VECS
EXECUTE LIST_TO_BLOCKS R2BB_VECS
EXECUTE LIST_TO_BLOCKS R2AB_VECS
EXECUTE LIST_TO_BLOCKS HBAR_ia
EXECUTE LIST_TO_BLOCKS HBAR_jb
EXECUTE LIST_TO_BLOCKS T1A
EXECUTE LIST_TO_BLOCKS T1B
EXECUTE LIST_TO_BLOCKS T2AA
EXECUTE LIST_TO_BLOCKS T2AB
EXECUTE LIST_TO_BLOCKS T2BB
EXECUTE LIST_TO_BLOCKS A1A
EXECUTE LIST_TO_BLOCKS A1B
EXECUTE LIST_TO_BLOCKS A2AA
EXECUTE LIST_TO_BLOCKS A2AB
EXECUTE LIST_TO_BLOCKS A2BB
EXECUTE LIST_TO_BLOCKS VSaiai(p,i,p1,i1)
EXECUTE LIST_TO_BLOCKS VSbjbj(q,j,q1,j1)
EXECUTE LIST_TO_BLOCKS Vaibj(p,i,q,j)
#EXECUTE LIST_TO_BLOCKS LEE
#EXECUTE LIST_TO_BLOCKS L1A_VECS
#EXECUTE LIST_TO_BLOCKS L1B_VECS
#EXECUTE LIST_TO_BLOCKS L2AA_VECS
#EXECUTE LIST_TO_BLOCKS L2BB_VECS
#EXECUTE LIST_TO_BLOCKS L2AB_VECS
EXECUTE SIP_BARRIER
EXECUTE SERVER_BARRIER
EXECUTE READ_LIST_TO_BLOCKS
EXECUTE SIP_BARRIER
EXECUTE SERVER_BARRIER
#
#
# ...ready!
#
#
ENDPROC READ
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
#
# ---------------------
PROC CREATE_ARRAYS
# ---------------------
#
#
CREATE R1A
CREATE R1B
CREATE L1A
CREATE L1B
CREATE DENS_VV_A
CREATE DENS_VV_B
CREATE DENS_OO_A
CREATE DENS_OO_B
CREATE T1L1_OO_A
CREATE T1L1_OO_B
CREATE T2L2_OO_A
CREATE T2L2_OO_B
CREATE T2L2_VV_A
CREATE T2L2_VV_B
CREATE R2L2_OO_A
CREATE R2L2_OO_B
CREATE R2L2_VV_A
CREATE R2L2_VV_B
CREATE DENS_OV_A
CREATE DENS_OV_B
CREATE DENS_VO_A
CREATE DENS_VO_B
CREATE DENS_INT_OV_A
CREATE DENS_INT_OV_B
CREATE AO_DENS
CREATE DHF
EXECUTE SIP_BARRIER
#
#
# ...ready!
#
#
ENDPROC CREATE_ARRAYS
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
#
# ------------------
PROC HF_DENSITY
# ------------------
#
#
PARDO mu, nu
txx (mu,nu) = 0.0
PUT DHF (mu,nu) = txx (mu,nu)
ENDPARDO mu, nu
EXECUTE SIP_BARRIER
PARDO mu, nu, i
txi (nu,i ) = CA (nu,i)
txx (mu,nu) = CA (mu,i) * txi (nu,i)
PUT DHF (mu,nu) += txx (mu,nu)
ENDPARDO mu, nu, i
PARDO mu, nu, j
txj (nu,j) = CB (nu,j)
txx (mu,nu) = CB (mu,j) * txj (nu,j)
PUT DHF (mu,nu) += txx (mu,nu)
ENDPARDO mu, nu, j
EXECUTE SIP_BARRIER
#
#
# ...ready!
#
#
ENDPROC HF_DENSITY
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
#
# ---------------------
PROC ZERO_Rk_ARRAY
# ---------------------
#
#
PARDO i, a
tai (a,i) = 0.0
PUT R1A (a,i) = tai (a,i)
ENDPARDO i, a
PARDO j, b
tbj (b,j) = 0.0
PUT R1B (b,j) = tbj (b,j)
ENDPARDO j, b
PARDO a, i, a1, i1
taiai (a,i,a1,i1) = 0.0
PREPARE R2AA (a,i,a1,i1) = taiai (a,i,a1,i1)
ENDPARDO a, i, a1, i1
PARDO b, j, b1, j1
tbjbj (b,j,b1,j1) = 0.0
PREPARE R2BB (b,j,b1,j1) = tbjbj (b,j,b1,j1)
ENDPARDO b, j, b1, j1
PARDO a, i, b, j
taibj (a,i,b,j) = 0.0
PREPARE R2AB (a,i,b,j) = taibj (a,i,b,j)
ENDPARDO a, i, b, j
EXECUTE SIP_BARRIER
EXECUTE SERVER_BARRIER
#
#
# ...ready!
#
#
ENDPROC ZERO_Rk_ARRAY
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
#
# --------------------
PROC GET_Rk_ARRAY
# --------------------
#
#
# ...Grab an R array...
# k
#
#
PARDO a, i
rootcount = 0
DO kroot
GET R1A_VECS (a,i,kroot)
rootcount += 1
IF rootcount == iroot
tai (a,i) = R1A_VECS (a,i,kroot)
PUT R1A (a,i) = tai (a,i)
ENDIF
ENDDO kroot
ENDPARDO a, i
PARDO b, j
rootcount = 0
DO kroot
GET R1B_VECS (b,j,kroot)
rootcount += 1
IF rootcount == iroot
tbj (b,j) = R1B_VECS (b,j,kroot)
PUT R1B (b,j) = tbj (b,j)
ENDIF
ENDDO kroot
ENDPARDO b, j
PARDO a, i, a1, i1
rootcount = 0
DO kroot
REQUEST R2AA_VECS (a,i,a1,i1,kroot) kroot
rootcount += 1
IF rootcount == iroot
taiai (a,i,a1,i1) = R2AA_VECS (a,i,a1,i1,kroot)
PREPARE R2AA (a,i,a1,i1) = taiai (a,i,a1,i1)
ENDIF
ENDDO kroot
ENDPARDO a, i, a1, i1
PARDO b, j, b1, j1
rootcount = 0
DO kroot
REQUEST R2BB_VECS (b,j,b1,j1,kroot) kroot
rootcount += 1
IF rootcount == iroot
tbjbj (b,j,b1,j1) = R2BB_VECS (b,j,b1,j1,kroot)
PREPARE R2BB (b,j,b1,j1) = tbjbj (b,j,b1,j1)
ENDIF
ENDDO kroot
ENDPARDO b, j, b1, j1
PARDO a, i, b, j
rootcount = 0
DO kroot
REQUEST R2AB_VECS (a,i,b,j,kroot) kroot
rootcount += 1
IF rootcount == iroot
taibj (a,i,b,j) = R2AB_VECS (a,i,b,j,kroot)
PREPARE R2AB (a,i,b,j) = taibj (a,i,b,j)
ENDIF
ENDDO kroot
ENDPARDO a, i, b, j
#
#
# ...Grab an excitation energy (omega)...
#
#
rootcount = 0
DO indone
DO kindex12
GET REE (kindex12,indone)
tee (kindex12,indone) = REE (kindex12,indone)
rootcount += 1
IF rootcount == iroot
EXECUTE RETURN_SVAL tee OMEGA
ENDIF
ENDDO kindex12
ENDDO indone
EXECUTE SIP_BARRIER
EXECUTE SERVER_BARRIER
EXECUTE PRINT_SCALAR OMEGA
#
#
# ...ready!
#
#
ENDPROC GET_Rk_ARRAY
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
#
# --------------------
PROC COMP_LR_NORM
# --------------------
#
#
LRNORM = 0.0
esum = 0.0
PARDO i, a
GET R1A (a,i)
GET L1A (i,a)
tai (a,i) = R1A (a,i)
tia (i,a) = L1A (i,a)
etemp = tai (a,i) * tia (i,a)
esum += etemp
ENDPARDO i, a
PARDO j, b
GET R1B (b,j)
GET L1B (j,b)
tbj (b,j) = R1B (b,j)
tjb (j,b) = L1B (j,b)
etemp = tbj (b,j) * tjb (j,b)
esum += etemp
ENDPARDO j, b
PARDO i, a, i1, a1
REQUEST R2AA (a,i,a1,i1) i1
REQUEST L2AA (i1,a1,i,a) a1
taiai (a,i,a1,i1) = R2AA (a,i,a1,i1)
tiaia (i1,a1,i,a) = L2AA (i1,a1,i,a)
etemp = taiai (a,i,a1,i1) * tiaia (i1,a1,i,a)
etemp = etemp/4.0
esum += etemp
ENDPARDO i, a, i1, a1
PARDO j, b, j1, b1
REQUEST R2BB (b,j,b1,j1) j1
REQUEST L2BB (j1,b1,j,b) b
tbjbj (b,j,b1,j1) = R2BB (b,j,b1,j1)
tjbjb (j1,b1,j,b) = L2BB (j1,b1,j,b)
etemp = tbjbj (b,j,b1,j1) * tjbjb (j1,b1,j,b)
etemp = etemp / 4.0
esum += etemp
ENDPARDO j, b, j1, b1
PARDO i, a, j, b
REQUEST R2AB (a,i,b,j) j
REQUEST L2AB (i,a,j,b) b
taibj (a,i,b,j) = R2AB (a,i,b,j)
tjbia (j,b,i,a) = L2AB (i,a,j,b)
etemp = taibj (a,i,b,j) * tjbia (j,b,i,a)
esum += etemp
ENDPARDO i, a, j, b
EXECUTE SIP_BARRIER
EXECUTE SERVER_BARRIER
COLLECTIVE LRNORM += esum
EXECUTE SIP_BARRIER
EXECUTE PRINT_SCALAR LRNORM
etemp = LRNORM - norm_thresh
IF etemp < 0.0
etemp *= -1.0
ENDIF
IF etemp > norm_thresh
LRNORM = 1.0 / LRNORM
ENDIF
IF etemp < norm_thresh
LRNORM = 0.0
ENDIF
EXECUTE PRINT_SCALAR LRNORM
#
#
# ...ready!
#
#
ENDPROC COMP_LR_NORM
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
#
# ------------------
PROC AMPL_PRINT
# ------------------
AMPLTHRESH = 0.01
ALLOCATE lia (*,*)
ALLOCATE ljb (*,*)
EXECUTE PRINT_SCALAR ZERO
PARDO a, i
GET R1A(a,i)
lia(i,a)=R1A(a,i)
EXECUTE c1_print lia AMPLTHRESH
ENDPARDO a, i
EXECUTE PRINT_SCALAR ZERO
PARDO b, j
GET R1B(b,j)
ljb(j,b)=R1B(b,j)
EXECUTE c1b_print ljb AMPLTHRESH
ENDPARDO b, j
EXECUTE PRINT_SCALAR ZERO
PARDO a, i, a1, i1
REQUEST R2AA(a,i,a1,i1) i1
tiaia(i,a,i1,a1)=R2AA(a,i,a1,i1)
EXECUTE c2aa_print tiaia AMPLTHRESH
ENDPARDO a, i, a1, i1
EXECUTE PRINT_SCALAR ZERO
PARDO b, j, b1, j1
REQUEST R2BB(b,j,b1,j1) j1
tjbjb(j,b,j1,b1)=R2BB(b,j,b1,j1)
EXECUTE c2bb_print tjbjb AMPLTHRESH
ENDPARDO b, j, b1, j1
EXECUTE PRINT_SCALAR ZERO
PARDO a, i, b, j
REQUEST R2AB(a,i,b,j) j
tiajb(i,a,j,b)=R2AB(a,i,b,j)
EXECUTE c2ab_print tiajb AMPLTHRESH
ENDPARDO a, i, b, j
EXECUTE PRINT_SCALAR ZERO
#
#
# ...Print out the LAMBDA arrays for debugging.
#
#
EXECUTE PRINT_SCALAR ZERO
PARDO a, i
GET A1A(i,a)
lia(i,a)=A1A(i,a)
EXECUTE c1_print lia AMPLTHRESH
ENDPARDO a, i
EXECUTE SIP_BARRIER
PARDO b, j
GET A1B(j,b)
ljb(j,b)=A1B(j,b)
EXECUTE c1b_print ljb AMPLTHRESH
ENDPARDO b, j
EXECUTE SIP_BARRIER
PARDO a, i, a1, i1
REQUEST A2AA(i,a,i1,a1) a1
tiaia(i,a,i1,a1)=A2AA(i,a,i1,a1)
EXECUTE c2aa_print tiaia AMPLTHRESH
ENDPARDO a, i, a1, i1
EXECUTE SERVER_BARRIER
PARDO b, j, b1, j1
REQUEST A2BB(j,b,j1,b1) b1
tjbjb(j,b,j1,b1)=A2BB(j,b,j1,b1)
EXECUTE c2bb_print tjbjb AMPLTHRESH
ENDPARDO b, j, b1, j1
EXECUTE SERVER_BARRIER
PARDO a, i, b, j
REQUEST A2AB(i,a,j,b) b
tiajb(i,a,j,b)=A2AB(i,a,j,b)
EXECUTE c2ab_print tiajb AMPLTHRESH
ENDPARDO a, i, b, j
EXECUTE SERVER_BARRIER
DEALLOCATE lia(*,*)
DEALLOCATE ljb(*,*)
#
#
# ...ready!
#
#
ENDPROC AMPL_PRINT
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
#
# -----------------
PROC PUT_IN_Lk
# -----------------
#
#
# ...LAMBDA case first...
#
#
IF LOGRIGHT == ONE
PARDO a, i
GET A1A (i,a)
tia (i,a) = A1A (i,a)
PUT L1A (i,a) = tia (i,a)
ENDPARDO a, i
PARDO b, j
GET A1B (j,b)
tjb (j,b) = A1B (j,b)
PUT L1B (j,b) = tjb (j,b)
ENDPARDO b, j
PARDO a, i, a1, i1
REQUEST A2AA (i,a,i1,a1) a1
tiaia (i,a,i1,a1) = A2AA (i,a,i1,a1)
PREPARE L2AA (i,a,i1,a1) = tiaia (i,a,i1,a1)
ENDPARDO a, i, a1, i1
PARDO b, j, b1, j1
REQUEST A2BB (j,b,j1,b1) b1
tjbjb (j,b,j1,b1) = A2BB (j,b,j1,b1)
PREPARE L2BB (j,b,j1,b1) = tjbjb (j,b,j1,b1)
ENDPARDO b, j, b1, j1
PARDO a, i, b, j
REQUEST A2AB (i,a,j,b) b
tiajb (i,a,j,b) = A2AB (i,a,j,b)
PREPARE L2AB (i,a,j,b) = tiajb (i,a,j,b)
ENDPARDO a, i, b, j
EXECUTE SIP_BARRIER
EXECUTE SERVER_BARRIER
ENDIF # LOGRIGHT == ONE #
#
#
# ...Left eigenvector case second...
#
#
IF LOGRIGHT == ZERO
#
#
# Try to find a matching excitation energy!
#
#
ncount = 0
rootcount = 0
DO indone
DO kroot
GET LEE (kroot,indone)
tee (kroot,indone) = LEE (kroot,indone)
EXECUTE RETURN_SVAL tee L_OMEGA
etemp = L_OMEGA - OMEGA
IF etemp < 0.0
etemp *= -1.0
ENDIF
rootcount += 1
IF etemp < root_thresh
ncount = rootcount
EXIT
ENDIF
ENDDO kroot
ENDDO indone
EXECUTE SIP_BARRIER
EXECUTE PRINT_SCALAR L_OMEGA
EXECUTE PRINT_SCALAR ncount
#
#
# We found a matching excitation energy, so grab
# the corresponding root!
#
#
IF ncount > ZERO
PARDO a, i
rootcount = 0
DO kroot
GET L1A_VECS (i,a,kroot)
rootcount += 1
IF rootcount == ncount
tia (i,a) = L1A_VECS (i,a,kroot)
PUT L1A (i,a) = tia (i,a)
EXIT
ENDIF
ENDDO kroot
ENDPARDO a, i
PARDO b, j
rootcount = 0
DO kroot
GET L1B_VECS (j,b,kroot)
rootcount += 1
IF rootcount == ncount
tjb (j,b) = L1B_VECS (j,b,kroot)
PUT L1B (j,b) = tjb (j,b)
EXIT
ENDIF
ENDDO kroot
ENDPARDO b, j
PARDO a, i, a1, i1
rootcount = 0
DO kroot
REQUEST L2AA_VECS (i,a,i1,a1,kroot) kroot
rootcount += 1
IF rootcount == ncount
tiaia (i,a,i1,a1) = L2AA_VECS (i,a,i1,a1,kroot)
PREPARE L2AA (i,a,i1,a1) = tiaia (i,a,i1,a1)
EXIT
ENDIF
ENDDO kroot
ENDPARDO a, i, a1, i1
PARDO b, j, b1, j1
rootcount = 0
DO kroot
REQUEST L2BB_VECS (j,b,j1,b1,kroot) kroot
rootcount += 1
IF rootcount == ncount
tjbjb (j,b,j1,b1) = L2BB_VECS (j,b,j1,b1,kroot)
PREPARE L2BB (j,b,j1,b1) = tjbjb (j,b,j1,b1)
EXIT
ENDIF
ENDDO kroot
ENDPARDO b, j, b1, j1
PARDO a, i, b, j
rootcount = 0
DO kroot
REQUEST L2AB_VECS (i,a,j,b,kroot) kroot
rootcount += 1
IF rootcount == ncount
tiajb (i,a,j,b) = L2AB_VECS (i,a,j,b,kroot)
PREPARE L2AB (i,a,j,b) = tiajb (i,a,j,b)
ENDIF
ENDDO kroot
ENDPARDO a, i, b, j
ENDIF # ncount > 0
#
#
# In the event that none of the L excitation energies
# match the the current R excitation energy, we need
# to put in R^t as L.
#
#
IF ncount == ZERO
EXECUTE PRINT_SCALAR ZERO
EXECUTE PRINT_SCALAR ZERO
EXECUTE PRINT_SCALAR ZERO
EXECUTE PRINT_SCALAR ZERO
EXECUTE PRINT_SCALAR ZERO
PARDO a, i
GET R1A (a,i)
tia (i,a) = R1A (a,i)
PUT L1A (i,a) = tia (i,a)
ENDPARDO a, i
PARDO b, j
GET R1B (b,j)
tjb (j,b) = R1B (b,j)
PUT L1B (j,b) = tjb (j,b)
ENDPARDO b, j
PARDO a, i, a1, i1
REQUEST R2AA (a,i,a1,i1) i1
tiaia (i,a,i1,a1) = R2AA (a,i,a1,i1)
PREPARE L2AA (i,a,i1,a1) = tiaia (i,a,i1,a1)
ENDPARDO a, i, a1, i1
PARDO b, j, b1, j1
REQUEST R2BB (b,j,b1,j1) j1
tjbjb (j,b,j1,b1) = R2BB (b,j,b1,j1)
PREPARE L2BB (j,b,j1,b1) = tjbjb (j,b,j1,b1)
ENDPARDO b, j, b1, j1
PARDO a, i, b, j
REQUEST R2AB (a,i,b,j) j
tiajb (i,a,j,b) = R2AB (a,i,b,j)
PREPARE L2AB (i,a,j,b) = tiajb (i,a,j,b)
ENDPARDO a, i, b, j
ENDIF # ncount == 0
EXECUTE SIP_BARRIER
EXECUTE SERVER_BARRIER
ENDIF # LOGRIGHT == ZERO #
#
#
# ...ready!
#
#
ENDPROC PUT_IN_Lk
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
#
# ------------------
PROC R0_COMPUTE
# ------------------
#
#
# Compute R due to the formula
# 0
# _ -1
# R = <0|(H R) |0> * omega
# 0 c
#
#-------------------------------------------------------------------------
#
#
# ...Compute the contributions...
#
#
R0 = 0.0
etemp1 = 0.0
etemp2 = 0.0
etemp3 = 0.0
etemp4 = 0.0
etemp5 = 0.0
sum1 = 0.0
sum2 = 0.0
sum3 = 0.0
sum4 = 0.0
sum5 = 0.0
PARDO a, i
GET HBAR_ia (i,a)
GET R1A (a,i)
tai (a,i) = R1A (a,i)
etemp = HBAR_ia (i,a) * R1A (a,i)
sum1 += etemp
ENDPARDO a, i
PARDO b, j
GET HBAR_jb (j,b)
GET R1B (b,j)
etemp = HBAR_jb (j,b) * R1B (b,j)
sum2 += etemp
ENDPARDO b, j
PARDO a, a1, i, i1
REQUEST R2AA (a,i,a1,i1) i1
REQUEST VSaiai (a,i,a1,i1) i1
etemp = R2AA (a,i,a1,i1) * VSaiai (a,i,a1,i1)
sum3 += etemp
ENDPARDO a, a1, i, i1
PARDO b, b1, j, j1
REQUEST R2BB (b,j,b1,j1) j1
REQUEST VSbjbj (b,j,b1,j1) j1
etemp = R2BB (b,j,b1,j1) * VSbjbj (b,j,b1,j1)
sum4 += etemp
ENDPARDO b, b1, j, j1
PARDO a, i, b, j
REQUEST R2AB (a,i,b,j) j
REQUEST Vaibj (a,i,b,j) j
etemp = R2AB (a,i,b,j) * Vaibj (a,i,b,j)
sum5 += etemp
ENDPARDO a, i, b, j
EXECUTE SIP_BARRIER
EXECUTE SERVER_BARRIER
collective etemp1 += sum1
collective etemp2 += sum2
collective etemp3 += sum3
collective etemp4 += sum4
collective etemp5 += sum5
etemp3 *= 0.25
etemp4 *= 0.25
R0 += etemp1
R0 += etemp2
R0 += etemp3
R0 += etemp4
R0 += etemp5
EXECUTE SIP_BARRIER
R0 = R0 / OMEGA
OMEGA2 = TWO / THREE
OMEGA2 *= OMEGA
EXECUTE PRINT_SCALAR R0
#
#
# ...ready!
#
#
ENDPROC R0_COMPUTE
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
#
# -----------------------
PROC COMPUTE_DENSITY
# -----------------------
#
#
# -------------------
# - -
# - ALPHA DENSITY -
# - -
# -------------------
#
#
# ===========================================================
# COMPUTE OCCUPIED - OCCUPIED PIECE TO THE DENSITY
# ===========================================================
# ALPHA ALPHA
# ----- -----
#
#
PARDO i, i1
DO a
GET T1A (a,i)
GET L1A (i1,a)
tii (i,i1) = T1A (a,i) * L1A (i1,a)
tii (i,i1) *= -1.0
PUT T1L1_OO_A (i,i1) = tii (i,i1)
tii (i,i1) *= R0
PUT DENS_OO_A (i,i1) = tii (i,i1)
ENDDO a
tii (i,i1) = 0.0
#
#
# ...Initialize intermediates...
#
#
PUT T2L2_OO_A (i,i1) = tii (i,i1)
PUT R2L2_OO_A (i,i1) = tii (i,i1)
ENDPARDO i, i1
EXECUTE SIP_BARRIER
#
#
# ...L * T ...
# 2 2
#
#
PARDO a, a1, i2
DO i
REQUEST T2AA (a,i,a1,i2) i
DO i1
REQUEST L2AA (i1,a,i2,a1) i1
tii (i,i1) = L2AA (i1,a,i2,a1) * T2AA (a,i,a1,i2)
tii (i,i1) *= -0.5
PUT T2L2_OO_A (i,i1) += tii (i,i1)
tii (i,i1) *= R0
PUT DENS_OO_A (i,i1) += tii (i,i1)
ENDDO i1
ENDDO i
ENDPARDO a, a1, i2
#
#
# ...ALPHA-BETA summation...
#
#
PARDO a, b, j
DO i
REQUEST T2AB (a,i,b,j) i
DO i1
REQUEST L2AB (i1,a,j,b) i1
tii (i,i1) = L2AB (i1,a,j,b) * T2AB (a,i,b,j)
tii (i,i1) *= -1.0
PUT T2L2_OO_A (i,i1) += tii (i,i1)
tii (i,i1) *= R0
PUT DENS_OO_A (i,i1) += tii (i,i1)
ENDDO i1
ENDDO i
ENDPARDO a, b, j
#
#
# ...The other piece to the right moment density...
#
# R1 * A1 + R2 * A2 + T1 * R1 * A2
#
IF LOGRIGHT == ONE
PARDO i, i1
DO a
GET R1A (a,i)
GET L1A (i1,a)
tii (i,i1) = R1A (a,i) * L1A (i1,a)
tii (i,i1) *= -1.0
PUT DENS_OO_A (i,i1) += tii (i,i1)
PUT R2L2_OO_A (i,i1) += tii (i,i1)
ENDDO a
ENDPARDO i, i1
#
#
#
#
#
PARDO a, a1, i2
ALLOCATE laiai2 (a,*,a1,i2)
ALLOCATE laiai3 (a,*,a1,i2)
DO i
REQUEST R2AA (a,i,a1,i2) i
laiai3 (a,i,a1,i2) = R2AA (a,i,a1,i2)
laiai3 (a,i,a1,i2) *= 0.5
GET T1A (a,i)
GET R1A (a1,i2)
laiai2 (a,i,a1,i2) = laiai3 (a,i,a1,i2)
taiai (a,i,a1,i2) = T1A (a,i) ^ R1A (a1,i2)
laiai2 (a,i,a1,i2) += taiai (a,i,a1,i2)
ENDDO i
DO i1
REQUEST L2AA (i1,a,i2,a1) i1
DO i
tii (i,i1) = L2AA (i1,a,i2,a1) * laiai2 (a,i,a1,i2)
tii (i,i1) *= -1.0
PUT DENS_OO_A (i,i1) += tii (i,i1)
tii (i,i1) = L2AA (i1,a,i2,a1) * laiai3 (a,i,a1,i2)
tii (i,i1) *= -1.0
PUT R2L2_OO_A (i,i1) += tii (i,i1)
ENDDO i
ENDDO i1
DEALLOCATE laiai2 (a,*,a1,i2)
DEALLOCATE laiai3 (a,*,a1,i2)
ENDPARDO a, a1, i2
#
#
# ...ALPHA-BETA summation...
#
#
PARDO a, b, j
ALLOCATE laibj2 (a,*,b,j)
ALLOCATE laibj3 (a,*,b,j)
DO i
REQUEST R2AB (a,i,b,j) i
laibj3 (a,i,b,j) = R2AB(a,i,b,j)
GET T1A (a,i)
GET R1B (b,j)
laibj2 (a,i,b,j) = laibj3 (a,i,b,j)
taibj (a,i,b,j) = T1A (a,i) ^ R1B (b,j)
laibj2 (a,i,b,j) += taibj (a,i,b,j)
ENDDO i
DO i1
REQUEST L2AB (i1,a,j,b) i1
DO i
tii (i,i1) = L2AB (i1,a,j,b) * laibj2 (a,i,b,j)
tii (i,i1) *= -1.0
PUT DENS_OO_A (i,i1) += tii (i,i1)
tii (i,i1) = L2AB (i1,a,j,b) * laibj3 (a,i,b,j)
tii (i,i1) *= -1.0
PUT R2L2_OO_A (i,i1) += tii (i,i1)
ENDDO i
ENDDO i1
DEALLOCATE laibj3 (a,*,b,j)
DEALLOCATE laibj2 (a,*,b,j)
ENDPARDO a, b, j
ENDIF # LOGRIGHT == ONE #
#
#
#
# ===========================================================
# COMPUTE VIRTUAL - VIRTUAL PIECE TO THE DENSITY
# ===========================================================
# ALPHA ALPHA
# ----- -----
#
#
#
#
# ...The following is the T1 * L1 piece...
#
#
PARDO a, a1
DO i
GET T1A (a,i)
GET L1A (i,a1)
taa (a,a1) = T1A (a,i) * L1A (i,a1)
taa (a,a1) *= R0
PUT DENS_VV_A (a,a1) = taa (a,a1)
ENDDO i
#
#
# ...Initialize intermediates...
#
#
taa (a,a1) = 0.0
PUT T2L2_VV_A (a,a1) = taa (a,a1)
PUT R2L2_VV_A (a,a1) = taa (a,a1)
ENDPARDO a, a1
EXECUTE SIP_BARRIER
#
#
# ...This is the T2 * A2 piece
#
#
PARDO a1, i, i1
DO a
REQUEST T2AA (a,i,a1,i1) a
DO a2
REQUEST L2AA (i,a2,i1,a1) a2
taa (a,a2) = L2AA (i,a2,i1,a1) * T2AA (a,i,a1,i1)
taa (a,a2) *= -0.50
PUT T2L2_VV_A (a,a2) += taa (a,a2)
taa (a,a2) *= R0
taa (a,a2) *= -1.0
PUT DENS_VV_A (a,a2) += taa (a,a2)
ENDDO a2
ENDDO a
ENDPARDO a1, i, i1
#
#
# ...ALPHA-BETA summation...
#
#
PARDO b, j, i
DO a
REQUEST T2AB (a,i,b,j) a
DO a2
REQUEST L2AB (i,a2,j,b) a2
taa (a,a2) = L2AB (i,a2,j,b) * T2AB (a,i,b,j)
taa (a,a2) *= -1.0
PUT T2L2_VV_A (a,a2) += taa (a,a2)
taa (a,a2) *= R0
taa (a,a2) *= -1.0
PUT DENS_VV_A (a,a2) += taa (a,a2)
ENDDO a2
ENDDO a
DEALLOCATE laibj (*,i,b,j)
ENDPARDO b, j, i
#
#
# ...The other piece to the right moment density...
#
# R1 * A1 + R2 * A2 + T1 * R1 * A2
#
IF LOGRIGHT == ONE
PARDO a, a1
taa (a,a1) = 0.0
DO i
GET R1A (a,i)
GET L1A (i,a1)
taa (a,a1) = R1A (a,i) * L1A (i,a1)
PUT DENS_VV_A (a,a1) += taa (a,a1)
taa (a,a1) *= -1.0
PUT R2L2_VV_A (a,a1) += taa (a,a1)
ENDDO i
ENDPARDO a, a1
#
#
#
#
#
PARDO a1, i, i1
ALLOCATE laiai (*,i,a1,i1)
ALLOCATE laiai2 (*,i,a1,i1)
GET R1A (a1,i1)
DO a
GET T1A (a,i)
REQUEST R2AA (a,i,a1,i1) a
taiai (a,i,a1,i1) = T1A (a,i) ^ R1A (a1,i1)
laiai (a,i,a1,i1) = R2AA (a,i,a1,i1)
laiai (a,i,a1,i1) *= 0.5
laiai2 (a,i,a1,i1) = laiai (a,i,a1,i1)
laiai (a,i,a1,i1) += taiai (a,i,a1,i1)
ENDDO a
DO a2
REQUEST L2AA (i,a2,i1,a1) a2
DO a
taa (a,a2) = L2AA (i,a2,i1,a1) * laiai (a,i,a1,i1)
PUT DENS_VV_A (a,a2) += taa (a,a2)
taa2 (a,a2) = L2AA (i,a2,i1,a1) * laiai2 (a,i,a1,i1)
taa2 (a,a2) *= -1.0
PUT R2L2_VV_A (a,a2) += taa2 (a,a2)
ENDDO a
ENDDO a2
DEALLOCATE laiai (*,i,a1,i1)
DEALLOCATE laiai2 (*,i,a1,i1)
ENDPARDO a1, i, i1
#
#
# ...ALPHA-BETA summation...
#
#
PARDO b, j, i
ALLOCATE laibj (*,i,b,j)
ALLOCATE laibj2 (*,i,b,j)
GET R1B (b,j)
DO a
REQUEST R2AB (a,i,b,j) a
laibj2 (a,i,b,j) = R2AB (a,i,b,j)
GET T1A (a,i)
laibj (a,i,b,j) = laibj2 (a,i,b,j)
taibj (a,i,b,j) = T1A (a,i) ^ R1B (b,j)
laibj (a,i,b,j) += taibj (a,i,b,j)
ENDDO a
DO a2
REQUEST L2AB (i,a2,j,b) a2
DO a
taa (a,a2) = L2AB (i,a2,j,b) * laibj (a,i,b,j)
PUT DENS_VV_A (a,a2) += taa (a,a2)
taa2 (a,a2) = L2AB (i,a2,j,b) * laibj2 (a,i,b,j)
taa2 (a,a2) *= -1.0
PUT R2L2_VV_A (a,a2) += taa2 (a,a2)
ENDDO a
ENDDO a2
DEALLOCATE laibj (*,i,b,j)
DEALLOCATE laibj2 (*,i,b,j)
ENDPARDO b, j, i
ENDIF # LOGRIGHT == ONE #
#
#
#
# ------------------------------------------------
# !!! IMPORTANT !!!
# ------------------------------------------------
#
# The following Occupied - Virtual code computes
# both the alpha and beta pieces since one needs
# both to compute the Virtual - Occupied piece.
#
# ------------------------------------------------
# ------------------------------------------------
#
#
# ===========================================================
# COMPUTE OCCUPIED - VIRTUAL PIECE TO THE DENSITY
# ===========================================================
# ALPHA ALPHA
# ----- -----
#
#
PARDO i, a
GET L1A (i,a)
tia (i,a) = L1A (i,a)
tia (i,a) *= R0
tia2 (i,a) = 0.0
PUT DENS_OV_A (i,a) = tia (i,a)
PUT DENS_INT_OV_A (i,a) = tia2 (i,a)
ENDPARDO i, a
EXECUTE SIP_BARRIER
#
#
#
#
#
IF LOGRIGHT == ONE
PARDO i, a, a1, i1
GET R1A (a1,i1)
REQUEST L2AA (i,a,i1,a1) i1
tia (i,a) = L2AA (i,a,i1,a1) * R1A (a1,i1)
PUT DENS_OV_A (i,a) += tia (i,a)
PUT DENS_INT_OV_A (i,a) += tia (i,a)
ENDPARDO i, a, a1, i1
PARDO i, a, b, j
GET R1B (b,j)
REQUEST L2AB (i,a,j,b) j
tia (i,a) = L2AB (i,a,j,b) * R1B (b,j)
PUT DENS_OV_A (i,a) += tia (i,a)
PUT DENS_INT_OV_A (i,a) += tia (i,a)
ENDPARDO i, a, b, j
ENDIF # LOGRIGHT == ONE #
#
#
#
# ===========================================================
# COMPUTE OCCUPIED - VIRTUAL PIECE TO THE DENSITY
# ===========================================================
# BETA BETA
# ---- ----
#
#
PARDO j, b
GET L1B (j,b)
tjb (j,b) = L1B (j,b)
tjb (j,b) *= R0
tjb2 (j,b) = 0.0
PUT DENS_OV_B (j,b) = tjb (j,b)
PUT DENS_INT_OV_B (j,b) = tjb2 (j,b)
ENDPARDO j, b
EXECUTE SIP_BARRIER
IF LOGRIGHT == ONE
PARDO j, b
DO b1
DO j1
GET R1B (b1,j1)
REQUEST L2BB (j,b,j1,b1) j1
tjb (j,b) = L2BB (j,b,j1,b1) * R1B (b1,j1)
PUT DENS_OV_B (j,b) += tjb (j,b)
PUT DENS_INT_OV_B (j,b) += tjb (j,b)
ENDDO j1
ENDDO b1
ENDPARDO j, b
PARDO j, b
DO a
DO i
GET R1A (a,i)
REQUEST L2AB (i,a,j,b) i
tjb (j,b) = L2AB (i,a,j,b) * R1A (a,i)
PUT DENS_OV_B (j,b) += tjb (j,b)
PUT DENS_INT_OV_B (j,b) += tjb (j,b)
ENDDO i
ENDDO a
ENDPARDO j, b
ENDIF # LOGRIGHT == ONE #
EXECUTE SIP_BARRIER
EXECUTE SERVER_BARRIER
#
#
#
# ===========================================================
# COMPUTE VIRTUAL - OCCUPIED PIECE TO THE DENSITY
# ===========================================================
# ALPHA ALPHA
# ----- -----
#
#
# ...Evaluate the R0 contribution...
#
#
PARDO a, i, i1
GET T1A (a,i1)
GET T1L1_OO_A (i,i1)
GET T2L2_OO_A (i,i1)
tii (i,i1) = T1L1_OO_A (i,i1)
tii (i,i1) += T2L2_OO_A (i,i1)
tai (a,i) = T1A (a,i1) * tii (i,i1)
IF GROUNDSTATE == ONE
GET T1A (a,i)
tai (a,i) += T1A (a,i)
ENDIF
tai (a,i) *= R0
PUT DENS_VO_A (a,i) = tai (a,i)
ENDPARDO a, i, i1
EXECUTE SIP_BARRIER
#
#
#
#
#
PARDO a, a1, i
GET T1A (a1,i)
GET T2L2_VV_A (a,a1)
tai (a,i) = T2L2_VV_A (a,a1) * T1A (a1,i)
tai (a,i) *= R0
PUT DENS_VO_A (a,i) += tai (a,i)
ENDPARDO a, a1, i
#
#
#
#
#
PARDO a1, i1
GET L1A (i1,a1)
DO a
DO i
REQUEST T2AA (a,i,a1,i1) i
tai (a,i) = T2AA (a,i,a1,i1) * L1A (i1,a1)
tai (a,i) *= R0
PUT DENS_VO_A (a,i) += tai (a,i)
ENDDO i
ENDDO a
ENDPARDO a1, i1
PARDO b, j
GET L1B (j,b)
DO a
DO i
REQUEST T2AB (a,i,b,j) i
tai (a,i) = T2AB (a,i,b,j) * L1B (j,b)
tai (a,i) *= R0
PUT DENS_VO_A (a,i) += tai (a,i)
ENDDO i
ENDDO a
ENDPARDO b, j
#
#
#
#
#
IF LOGRIGHT == ONE
PARDO a1, i1
GET DENS_INT_OV_A (i1,a1)
tia (i1,a1) = DENS_INT_OV_A (i1,a1)
DO a
DO i
REQUEST T2AA (a,i,a1,i1) i
tai (a,i) = T2AA (a,i,a1,i1) * tia (i1,a1)
PUT DENS_VO_A (a,i) += tai (a,i)
ENDDO i
ENDDO a
ENDPARDO a1, i1
PARDO b, j
GET DENS_INT_OV_B (j,b)
tjb (j,b) = DENS_INT_OV_B (j,b)
DO a
DO i
REQUEST T2AB (a,i,b,j) i
tai (a,i) = T2AB (a,i,b,j) * tjb (j,b)
PUT DENS_VO_A (a,i) += tai (a,i)
ENDDO i
ENDDO a
ENDPARDO b, j
#
#
#
#
#
PARDO a1, i1
GET DENS_INT_OV_A (i1,a1)
tia (i1,a1) = DENS_INT_OV_A (i1,a1)
DO i
GET T1A (a1,i)
tii (i,i1) = T1A (a1,i) * tia (i1,a1)
DO a
GET T1A (a,i1)
tai (a,i) = T1A (a,i1) * tii (i,i1)
tai (a,i) *= -1.0
PUT DENS_VO_A (a,i) += tai (a,i)
ENDDO a
ENDDO i
ENDPARDO a1, i1
#
#
#
#
#
PARDO a1, i1
GET L1A (i1,a1)
DO a
DO i
REQUEST R2AA (a,i,a1,i1) i
tai (a,i) = R2AA (a,i,a1,i1) * L1A (i1,a1)
PUT DENS_VO_A (a,i) += tai (a,i)
ENDDO i
ENDDO a
ENDPARDO a1, i1
PARDO b, j
GET L1B (j,b)
DO a
DO i
REQUEST R2AB (a,i,b,j) i
tai (a,i) = R2AB (a,i,b,j) * L1B (j,b)
PUT DENS_VO_A (a,i) += tai (a,i)
ENDDO i
ENDDO a
ENDPARDO b, j
#
#
#
#
#
PARDO a, i
DO a1
GET R1A (a1,i)
GET T1A (a1,i)
GET R2L2_VV_A (a,a1)
GET T2L2_VV_A (a,a1)
tai (a,i) = R2L2_VV_A (a,a1) * T1A (a1,i)
tai2 (a,i) = T2L2_VV_A (a,a1) * R1A (a1,i)
tai (a,i) += tai2 (a,i)
PUT DENS_VO_A (a,i) += tai (a,i)
ENDDO a1
ENDPARDO a, i
#
#
#
#
#
PARDO a, i
DO i1
GET R1A (a,i1)
GET T1A (a,i1)
GET R2L2_OO_A (i,i1)
GET T2L2_OO_A (i,i1)
tai (a,i) = T1A (a,i1) * R2L2_OO_A (i,i1)
tai2 (a,i) = R1A (a,i1) * T2L2_OO_A (i,i1)
tai (a,i) += tai2 (a,i)
PUT DENS_VO_A (a,i) += tai (a,i)
ENDDO i1
ENDPARDO a, i
#
#
#
#
#
IF EXCITESTATE == ZERO
PARDO a, i
GET R1A (a,i)
tai (a,i) = R1A (a,i)
PUT DENS_VO_A (a,i) += tai (a,i)
ENDPARDO a, i
ENDIF
IF EXCITESTATE == ONE
PARDO a, i
GET T1A (a,i)
tai (a,i) = T1A (a,i)
PUT DENS_VO_A (a,i) += tai (a,i)
ENDPARDO a, i
ENDIF
ENDIF # LOGRIGHT = ONE #
EXECUTE SIP_BARRIER
#
#
#
# ------------------
# - -
# - BETA DENSITY -
# - -
# ------------------
#
#
#
#
# ===========================================================
# COMPUTE OCCUPIED - OCCUPIED PIECE TO THE DENSITY
# ===========================================================
# BETA BETA
# ---- ----
#
#
PARDO j, j1
DO b
GET T1B (b,j)
GET L1B (j1,b)
tjj (j,j1) = T1B (b,j) * L1B (j1,b)
tjj (j,j1) *= -1.0
PUT T1L1_OO_B (j,j1) = tjj (j,j1)
tjj (j,j1) *= R0
PUT DENS_OO_B (j,j1) = tjj (j,j1)
ENDDO b
#
#
# ...Initialize the intermediates...
#
#
tjj (j,j1) = 0.0
PUT T2L2_OO_B (j,j1) = tjj (j,j1)
PUT R2L2_OO_B (j,j1) = tjj (j,j1)
ENDPARDO j, j1
EXECUTE SIP_BARRIER
#
#
#
#
#
PARDO b, b1, j2
DO j
REQUEST T2BB (b,j,b1,j2) j
DO j1
REQUEST L2BB (j1,b,j2,b1) j1
tjj (j,j1) = L2BB (j1,b,j2,b1) * T2BB (b,j,b1,j2)
tjj (j,j1) *= -0.5
PUT T2L2_OO_B (j,j1) += tjj (j,j1)
tjj (j,j1) *= R0
PUT DENS_OO_B (j,j1) += tjj (j,j1)
ENDDO j1
ENDDO j
ENDPARDO b, b1, j2
#
#
# ...ALPHA-BETA summation...
#
#
PARDO a, b, i
DO j
REQUEST T2AB (a,i,b,j) j
DO j1
REQUEST L2AB (i,a,j1,b) j1
tjj (j,j1) = L2AB (i,a,j1,b) * T2AB (a,i,b,j)
tjj (j,j1) *= -1.0
PUT T2L2_OO_B (j,j1) += tjj (j,j1)
tjj (j,j1) *= R0
PUT DENS_OO_B (j,j1) += tjj (j,j1)
ENDDO j1
ENDDO j
ENDPARDO a, b, i
#
#
# ...The other piece to the right moment density...
#
# R1 * A1 + R2 * A2 + T1 * R1 * A2
#
IF LOGRIGHT == ONE
PARDO j, j1
tjj (j,j1) = 0.0
DO b
GET R1B (b,j)
GET L1B (j1,b)
tjj (j,j1) = R1B (b,j) * L1B (j1,b)
tjj (j,j1) *= -1.0
PUT DENS_OO_B (j,j1) += tjj (j,j1)
PUT R2L2_OO_B (j,j1) += tjj (j,j1)
ENDDO b
ENDPARDO j, j1
#
#
#
#
#
PARDO b, b1, j2
ALLOCATE lbjbj2 (b,*,b1,j2)
ALLOCATE lbjbj3 (b,*,b1,j2)
DO j
REQUEST R2BB (b,j,b1,j2) j
lbjbj3 (b,j,b1,j2) = R2BB (b,j,b1,j2)
lbjbj3 (b,j,b1,j2) *= 0.5
GET T1B (b,j)
GET R1B (b1,j2)
lbjbj2 (b,j,b1,j2) = lbjbj3 (b,j,b1,j2)
tbjbj (b,j,b1,j2) = T1B (b,j) ^ R1B (b1,j2)
lbjbj2 (b,j,b1,j2) += tbjbj (b,j,b1,j2)
ENDDO j
DO j1
REQUEST L2BB (j1,b,j2,b1) j1
DO j
tjj (j,j1) = L2BB (j1,b,j2,b1) * lbjbj2 (b,j,b1,j2)
tjj (j,j1) *= -1.0
PUT DENS_OO_B (j,j1) += tjj (j,j1)
tjj (j,j1) = L2BB (j1,b,j2,b1) * lbjbj3 (b,j,b1,j2)
tjj (j,j1) *= -1.0
PUT R2L2_OO_B (j,j1) += tjj (j,j1)
ENDDO j
ENDDO j1
DEALLOCATE lbjbj2 (b,*,b1,j2)
DEALLOCATE lbjbj3 (b,*,b1,j2)
ENDPARDO b, b1, j2
#
#
# ...ALPHA-BETA summation...
#
#
PARDO a, b, i
ALLOCATE laibj2 (a,i,b,*)
ALLOCATE laibj3 (a,i,b,*)
DO j
REQUEST R2AB (a,i,b,j) j
laibj3 (a,i,b,j) = R2AB(a,i,b,j)
GET T1B (b,j)
GET R1A (a,i)
laibj2 (a,i,b,j) = laibj3 (a,i,b,j)
taibj (a,i,b,j) = T1B (b,j) ^ R1A (a,i)
laibj2 (a,i,b,j) += taibj (a,i,b,j)
ENDDO j
DO j1
REQUEST L2AB (i,a,j1,b) j1
DO j
tjj (j,j1) = L2AB (i,a,j1,b) * laibj2 (a,i,b,j)
tjj (j,j1) *= -1.0
PUT DENS_OO_B (j,j1) += tjj (j,j1)
tjj (j,j1) = L2AB (i,a,j1,b) * laibj3 (a,i,b,j)
tjj (j,j1) *= -1.0
PUT R2L2_OO_B (j,j1) += tjj (j,j1)
ENDDO j
ENDDO j1
DEALLOCATE laibj3 (a,i,b,*)
DEALLOCATE laibj2 (a,i,b,*)
ENDPARDO a, b, i
ENDIF # LOGRIGHT == ONE #
#
#
#
# ===========================================================
# COMPUTE VIRTUAL - VIRTUAL PIECE TO THE DENSITY
# ===========================================================
# BETA BETA
# ---- ----
#
#
PARDO b, b1
DO j
GET T1B (b,j)
GET L1B (j,b1)
tbb (b,b1) = T1B (b,j) * L1B (j,b1)
tbb (b,b1) *= R0
PUT DENS_VV_B (b,b1) = tbb (b,b1)
ENDDO j
#
#
# ...Initialize the intermediates...
#
#
tbb (b,b1) = 0.0
PUT T2L2_VV_B (b,b1) = tbb (b,b1)
PUT R2L2_VV_B (b,b1) = tbb (b,b1)
ENDPARDO b, b1
EXECUTE SIP_BARRIER
#
#
#
#
#
PARDO b2, j, j1
DO b
REQUEST T2BB (b,j,b2,j1) b
DO b1
REQUEST L2BB (j,b1,j1,b2) b1
tbb (b,b1) = L2BB (j,b1,j1,b2) * T2BB (b,j,b2,j1)
tbb (b,b1) *= -0.50
PUT T2L2_VV_B (b,b1) += tbb (b,b1)
tbb (b,b1) *= R0
tbb (b,b1) *= -1.0
PUT DENS_VV_B (b,b1) += tbb (b,b1)
ENDDO b1
ENDDO b
ENDPARDO b2, j, j1
#
#
# ...ALPHA-BETA summation...
#
#
PARDO a, j, i
DO b
REQUEST T2AB (a,i,b,j) b
DO b1
REQUEST L2AB (i,a,j,b1) b1
tbb (b,b1) = L2AB (i,a,j,b1) * T2AB (a,i,b,j)
tbb (b,b1) *= -1.0
PUT T2L2_VV_B (b,b1) += tbb (b,b1)
tbb (b,b1) *= R0
tbb (b,b1) *= -1.0
PUT DENS_VV_B (b,b1) += tbb (b,b1)
ENDDO b1
ENDDO b
ENDPARDO a, j, i
#
#
# ...The other piece to the right moment density...
#
# R1 * A1 + R2 * A2 + T1 * R1 * A2
#
IF LOGRIGHT == ONE
PARDO b, b1
tbb (b,b1) = 0.0
DO j
GET R1B (b,j)
GET L1B (j,b1)
tbb (b,b1) = R1B (b,j) * L1B (j,b1)
PUT DENS_VV_B (b,b1) += tbb (b,b1)
tbb (b,b1) *= -1.0
PUT R2L2_VV_B (b,b1) += tbb (b,b1)
ENDDO j
ENDPARDO b, b1
#
#
#
#
#
PARDO b1, j, j1
ALLOCATE lbjbj (*,j,b1,j1)
ALLOCATE lbjbj2 (*,j,b1,j1)
GET R1B (b1,j1)
DO b
GET T1B (b,j)
REQUEST R2BB (b,j,b1,j1) b
tbjbj (b,j,b1,j1) = T1B (b,j) ^ R1B (b1,j1)
lbjbj (b,j,b1,j1) = R2BB (b,j,b1,j1)
lbjbj (b,j,b1,j1) *= 0.5
lbjbj2 (b,j,b1,j1) = lbjbj (b,j,b1,j1)
lbjbj (b,j,b1,j1) += tbjbj (b,j,b1,j1)
ENDDO b
DO b2
REQUEST L2BB (j,b2,j1,b1) b2
DO b
tbb (b,b2) = L2BB (j,b2,j1,b1) * lbjbj (b,j,b1,j1)
PUT DENS_VV_B (b,b2) += tbb (b,b2)
tbb2 (b,b2) = L2BB (j,b2,j1,b1) * lbjbj2 (b,j,b1,j1)
tbb2 (b,b2) *= -1.0
PUT R2L2_VV_B (b,b2) += tbb (b,b2)
ENDDO b
ENDDO b2
DEALLOCATE lbjbj (*,j,b1,j1)
DEALLOCATE lbjbj2 (*,j,b1,j1)
ENDPARDO b1, j, j1
#
#
# ...ALPHA-BETA summation...
#
#
PARDO a, j, i
ALLOCATE laibj (a,i,*,j)
ALLOCATE laibj2 (a,i,*,j)
GET R1A (a,i)
DO b
GET T1B (b,j)
REQUEST R2AB (a,i,b,j) b
laibj2 (a,i,b,j) = R2AB (a,i,b,j)
laibj (a,i,b,j) = R2AB (a,i,b,j)
taibj (a,i,b,j) = R1A (a,i) ^ T1B (b,j)
laibj (a,i,b,j) += taibj (a,i,b,j)
ENDDO b
DO b2
REQUEST L2AB (i,a,j,b2) b2
DO b
tbb (b,b2) = L2AB (i,a,j,b2) * laibj (a,i,b,j)
PUT DENS_VV_B (b,b2) += tbb (b,b2)
tbb2 (b,b2) = L2AB (i,a,j,b2) * laibj2 (a,i,b,j)
tbb2 (b,b2) *= -1.0
PUT R2L2_VV_B (b,b2) += tbb2 (b,b2)
ENDDO b
ENDDO b2
DEALLOCATE laibj (a,i,*,j)
DEALLOCATE laibj2 (a,i,*,j)
ENDPARDO a, j, i
ENDIF # LOGRIGHT = ONE #
EXECUTE SIP_BARRIER
EXECUTE SERVER_BARRIER
#
#
# ===========================================================
# COMPUTE OCCUPIED - VIRTUAL PIECE TO THE DENSITY
# ===========================================================
# BETA BETA
# ---- ----
#
# Remember, this was already computed
# during the alpha part above.
# -----------------------------------------------------------
#
#
#
# ===========================================================
# COMPUTE VIRTUAL - OCCUPIED PIECE TO THE DENSITY
# ===========================================================
# BETA BETA
# ---- ----
#
#
# ...Evaluate the R0 contribution...
#
#
PARDO b, j, j1
GET T1B (b,j1)
GET T1L1_OO_B (j,j1)
GET T2L2_OO_B (j,j1)
tjj (j,j1) = T1L1_OO_B (j,j1)
tjj (j,j1) += T2L2_OO_B (j,j1)
tbj (b,j) = T1B (b,j1) * tjj (j,j1)
IF GROUNDSTATE == ONE
GET T1B (b,j)
tbj (b,j) += T1B (b,j)
ENDIF
tbj (b,j) *= R0
PUT DENS_VO_B (b,j) = tbj (b,j)
ENDPARDO b, j, j1
EXECUTE SIP_BARRIER
#
#
#
#
#
PARDO b, b1, j
GET T1B (b1,j)
GET T2L2_VV_B (b,b1)
tbj (b,j) = T2L2_VV_B (b,b1) * T1B (b1,j)
tbj (b,j) *= R0
PUT DENS_VO_B (b,j) += tbj (b,j)
ENDPARDO b, b1, j
#
#
#
#
#
PARDO b1, j1
GET L1B (j1,b1)
DO b
DO j
REQUEST T2BB (b,j,b1,j1) j
tbj (b,j) = T2BB (b,j,b1,j1) * L1B (j1,b1)
tbj (b,j) *= R0
PUT DENS_VO_B (b,j) += tbj (b,j)
ENDDO j
ENDDO b
ENDPARDO b1, j1
PARDO i, a
GET L1A (i,a)
DO b
DO j
REQUEST T2AB (a,i,b,j) j
tbj (b,j) = T2AB (a,i,b,j) * L1A (i,a)
tbj (b,j) *= R0
PUT DENS_VO_B (b,j) += tbj (b,j)
ENDDO j
ENDDO b
ENDPARDO i, a
#
#
#
#
#
IF LOGRIGHT == ONE
PARDO b1, j1
GET DENS_INT_OV_B (j1,b1)
tjb (j1,b1) = DENS_INT_OV_B (j1,b1)
DO b
DO j
REQUEST T2BB (b,j,b1,j1) j
tbj (b,j) = T2BB (b,j,b1,j1) * tjb (j1,b1)
PUT DENS_VO_B (b,j) += tbj (b,j)
ENDDO j
ENDDO b
ENDPARDO b1, j1
PARDO a, i
GET DENS_INT_OV_A (i,a)
tia (i,a) = DENS_INT_OV_A (i,a)
DO b
DO j
REQUEST T2AB (a,i,b,j) j
tbj (b,j) = T2AB (a,i,b,j) * tia (i,a)
PUT DENS_VO_B (b,j) += tbj (b,j)
ENDDO j
ENDDO b
ENDPARDO a, i
#
#
#
#
#
PARDO b1, j1
GET DENS_INT_OV_B (j1,b1)
tjb (j1,b1) = DENS_INT_OV_B (j1,b1)
DO j
GET T1B (b1,j)
tjj (j,j1) = T1B (b1,j) * tjb (j1,b1)
DO b
GET T1B (b,j1)
tbj (b,j) = T1B (b,j1) * tjj (j,j1)
tbj (b,j) *= -1.0
PUT DENS_VO_B (b,j) += tbj (b,j)
ENDDO b
ENDDO j
ENDPARDO b1, j1
#
#
#
#
#
PARDO b1, j1
GET L1B (j1,b1)
DO b
DO j
REQUEST R2BB (b,j,b1,j1) j
tbj (b,j) = R2BB (b,j,b1,j1) * L1B (j1,b1)
PUT DENS_VO_B (b,j) += tbj (b,j)
ENDDO j
ENDDO b
ENDPARDO b1, j1
#
#
#
#
#
PARDO i, a
GET L1A (i,a)
DO b
DO j
REQUEST R2AB (a,i,b,j) j
tbj (b,j) = R2AB (a,i,b,j) * L1A (i,a)
PUT DENS_VO_B (b,j) += tbj (b,j)
ENDDO j
ENDDO b
ENDPARDO i, a
#
#
#
#
#
PARDO b, j
DO b1
GET R1B (b1,j)
GET T1B (b1,j)
GET R2L2_VV_B (b,b1)
GET T2L2_VV_B (b,b1)
tbj (b,j) = R2L2_VV_B (b,b1) * T1B (b1,j)
tbj2 (b,j) = T2L2_VV_B (b,b1) * R1B (b1,j)
tbj (b,j) += tbj2 (b,j)
PUT DENS_VO_B (b,j) += tbj (b,j)
ENDDO b1
ENDPARDO b, j
#
#
#
#
#
PARDO b, j
DO j1
GET R1B (b,j1)
GET T1B (b,j1)
GET R2L2_OO_B (j,j1)
GET T2L2_OO_B (j,j1)
tbj (b,j) = T1B (b,j1) * R2L2_OO_B (j,j1)
tbj2 (b,j) = R1B (b,j1) * T2L2_OO_B (j,j1)
tbj (b,j) += tbj2 (b,j)
PUT DENS_VO_B (b,j) += tbj (b,j)
ENDDO j1
ENDPARDO b, j
#
#
#
#
#
IF EXCITESTATE == ZERO
PARDO b, j
GET R1B (b,j)
tbj (b,j) = R1B (b,j)
PUT DENS_VO_B (b,j) += tbj (b,j)
ENDPARDO b, j
ENDIF
IF EXCITESTATE == ONE
PARDO b, j
GET T1B (b,j)
tbj (b,j) = T1B (b,j)
PUT DENS_VO_B (b,j) += tbj (b,j)
ENDPARDO b, j
ENDIF
ENDIF # LOGRIGHT == ONE #
EXECUTE SIP_BARRIER
EXECUTE SERVER_BARRIER
#
#
#
# ...ready!
#
#
ENDPROC COMPUTE_DENSITY
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
#
# ---------------------------
PROC BACK_TRANS_COMP_DIP
# ---------------------------
#
#
# ...Zero out the necessary arrays...
#
#
PARDO mu, nu
txx (mu,nu) = 0.0
PUT AO_DENS (mu,nu) = txx (mu,nu)
ENDPARDO mu, nu
EXECUTE SIP_BARRIER
#
#
# ...Do the transformation...
#
#
# ...Occupied-occupied alpha...
#
#
PARDO i, i1
GET DENS_OO_A (i,i1)
DO mu
txi (mu,i1) = DENS_OO_A (i,i1) * CA (mu,i)
DO nu
txx (mu,nu) = txi (mu,i1) * CA (nu,i1)
PUT AO_DENS (mu,nu) += txx (mu,nu)
ENDDO nu
ENDDO mu
ENDPARDO i, i1
#
#
# ...Occupied-occupied beta...
#
#
PARDO j, j1
GET DENS_OO_B (j,j1)
DO mu
txj (mu,j1) = DENS_OO_B (j,j1) * CB (mu,j)
DO nu
txx (mu,nu) = txj (mu,j1) * CB (nu,j1)
PUT AO_DENS (mu,nu) += txx (mu,nu)
ENDDO nu
ENDDO mu
ENDPARDO j, j1
#
#
# ...Virtual-Virtual alpha...
#
#
PARDO a, a1
GET DENS_VV_A (a,a1)
DO mu
txa (mu,a1) = DENS_VV_A (a,a1) * CA (mu,a)
DO nu
txx (mu,nu) = txa (mu,a1) * CA (nu,a1)
PUT AO_DENS (mu,nu) += txx (mu,nu)
ENDDO nu
ENDDO mu
ENDPARDO a, a1
#
#
# ...Virtual-virtual beta...
#
#
PARDO b, b1
GET DENS_VV_B (b,b1)
DO mu
txb (mu,b1) = DENS_VV_B (b,b1) * CB (mu,b)
DO nu
txx (mu,nu) = txb (mu,b1) * CB (nu,b1)
PUT AO_DENS (mu,nu) += txx (mu,nu)
ENDDO nu
ENDDO mu
ENDPARDO b, b1
#
#
# ...Virtual-occupied alpha...
#
#
PARDO a, i
GET DENS_VO_A (a,i)
DO mu
txi (mu,i) = DENS_VO_A (a,i) * CA (mu,a)
DO nu
txx (mu,nu) = txi (mu,i) * CA (nu,i)
PUT AO_DENS (mu,nu) += txx (mu,nu)
ENDDO nu
ENDDO mu
ENDPARDO a, i
#
#
# ...Virtual-occupied beta...
#
#
PARDO b, j
GET DENS_VO_B (b,j)
DO mu
txj (mu,j) = DENS_VO_B (b,j) * CB (mu,b)
DO nu
txx (mu,nu) = txj (mu,j) * CB (nu,j)
PUT AO_DENS (mu,nu) += txx (mu,nu)
ENDDO nu
ENDDO mu
ENDPARDO b, j
#
#
# ...Occupied-virtual alpha...
#
#
PARDO i, a
GET DENS_OV_A (i,a)
DO mu
txa (mu,a) = DENS_OV_A (i,a) * CA (mu,i)
DO nu
txx (mu,nu) = txa (mu,a) * CA (nu,a)
PUT AO_DENS (mu,nu) += txx (mu,nu)
ENDDO nu
ENDDO mu
ENDPARDO i, a
#
#
# ...Occupied-virtual beta...
#
#
PARDO j, b
GET DENS_OV_B (j,b)
DO mu
txb (mu,b) = DENS_OV_B (j,b) * CB (mu,j)
DO nu
txx (mu,nu) = txb (mu,b) * CB (nu,b)
PUT AO_DENS (mu,nu) += txx (mu,nu)
ENDDO nu
ENDDO mu
ENDPARDO j, b
IF GROUNDSTATE == ONE # Grab HF Density
PARDO mu, nu
GET DHF (mu,nu)
txx (mu,nu) = DHF (mu,nu)
PUT AO_DENS (mu,nu) += txx (mu,nu)
ENDPARDO mu, nu
ENDIF # GROUNDSTATE == ONE #
EXECUTE SIP_BARRIER
#
#
# ...Contract with X, Y, and Z integrals...
#
#
etemp1 = 0.0
etemp2 = 0.0
etemp3 = 0.0
sum1 = 0.0
sum2 = 0.0
sum3 = 0.0
PARDO mu, nu
GET AO_DENS (mu,nu)
txx (mu,nu) = 0.0
txx2 (mu,nu) = 0.0
txx3 (mu,nu) = 0.0
EXECUTE RETURN_1ST_MOM txx ONE
EXECUTE RETURN_1ST_MOM txx2 TWO
EXECUTE RETURN_1ST_MOM txx3 THREE
etemp = AO_DENS (mu,nu) * txx (mu,nu)
sum1 += etemp
etemp = AO_DENS (mu,nu) * txx2 (mu,nu)
sum2 += etemp
etemp = AO_DENS (mu,nu) * txx3 (mu,nu)
sum3 += etemp
ENDPARDO mu, nu
EXECUTE SIP_BARRIER
COLLECTIVE etemp1 += sum1
COLLECTIVE etemp2 += sum2
COLLECTIVE etemp3 += sum3
EXECUTE SIP_BARRIER
etemp1 *= -1.0
etemp2 *= -1.0
etemp3 *= -1.0
DIP_MOM_X = etemp1
DIP_MOM_Y = etemp2
DIP_MOM_Z = etemp3
EXECUTE SIP_BARRIER
#
#
# ...ready!
#
#
ENDPROC BACK_TRANS_COMP_DIP
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
#
# ------------------------
PROC PRINT_OUT_PIECES
# ------------------------
#
#
# ...Print the relevant data...
#
#
#
# ...Alpha Occupied-Occupied...
#
EXECUTE PRINT_SCALAR ZERO
ALLOCATE lii (*,*)
PARDO i, i1
GET DENS_OO_A (i,i1)
lii (i,i1) = DENS_OO_A (i,i1)
EXECUTE c1_print lii AMPLTHRESH
ENDPARDO i, i1
DEALLOCATE lii (*,*)
EXECUTE PRINT_SCALAR ZERO
EXECUTE SIP_BARRIER
#
# ...Beta Occupied-Occupied...
#
ALLOCATE ljj (*,*)
PARDO j, j1
GET DENS_OO_B (j,j1)
ljj (j,j1) = DENS_OO_B (j,j1)
EXECUTE c1b_print ljj AMPLTHRESH
ENDPARDO j, j1
DEALLOCATE ljj (*,*)
EXECUTE PRINT_SCALAR ZERO
EXECUTE SIP_BARRIER
#
# ...Alpha Virtual-Virtual...
#
ALLOCATE laa (*,*)
PARDO a, a1
GET DENS_VV_A (a,a1)
laa (a,a1) = DENS_VV_A (a,a1)
EXECUTE c1_print laa AMPLTHRESH
ENDPARDO a, a1
DEALLOCATE laa (*,*)
EXECUTE PRINT_SCALAR ZERO
EXECUTE SIP_BARRIER
#
# ...Beta Virtual-Virtual...
#
ALLOCATE lbb (*,*)
PARDO b, b1
GET DENS_VV_B (b,b1)
lbb (b,b1) = DENS_VV_B (b,b1)
EXECUTE c1b_print lbb AMPLTHRESH
ENDPARDO b, b1
DEALLOCATE lbb (*,*)
EXECUTE PRINT_SCALAR ZERO
EXECUTE SIP_BARRIER
#
# ...Alpha Occupied-Virtual...
#
ALLOCATE lia (*,*)
PARDO i, a
GET DENS_OV_A (i,a)
lia (i,a) = DENS_OV_A (i,a)
EXECUTE c1_print lia AMPLTHRESH
ENDPARDO i, a
DEALLOCATE lia (*,*)
EXECUTE PRINT_SCALAR ZERO
EXECUTE SIP_BARRIER
#
# ...Beta Occupied-Virtual...
#
ALLOCATE ljb (*,*)
PARDO j, b
GET DENS_OV_B (j,b)
ljb (j,b) = DENS_OV_B (j,b)
EXECUTE c1b_print ljb AMPLTHRESH
ENDPARDO j, b
DEALLOCATE ljb (*,*)
EXECUTE PRINT_SCALAR ZERO
EXECUTE SIP_BARRIER
#
# ...Alpha Virtual-Occupied...
#
ALLOCATE lai (*,*)
PARDO a, i
GET DENS_VO_A (a,i)
lai (a,i) = DENS_VO_A (a,i)
EXECUTE c1_print lai AMPLTHRESH
ENDPARDO a, i
DEALLOCATE lai (*,*)
EXECUTE PRINT_SCALAR ZERO
EXECUTE SIP_BARRIER
#
# ...Beta Virtual-Occupied...
#
ALLOCATE lbj (*,*)
PARDO b, j
GET DENS_VO_B (b,j)
lbj (b,j) = DENS_VO_B (b,j)
EXECUTE c1b_print lbj AMPLTHRESH
ENDPARDO b, j
DEALLOCATE lbj (*,*)
EXECUTE PRINT_SCALAR ZERO
EXECUTE SIP_BARRIER
#
#
# ...ready!
#
#
ENDPROC PRINT_OUT_PIECES
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
#
# ----------------------
PROC PRINT_EOM_DATA
# ----------------------
#
#
# ...Print the relevant data...
#
#
DO kindex26
IF kindex26 == 1
etemp = 1.0
TMOM_DATA (kindex26,kindex26) = OMEGA
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 2
etemp = 2.0
TMOM_DATA (kindex26,kindex26) = OSC_STREN
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 3
etemp = 3.0
TMOM_DATA (kindex26,kindex26) = DIP_MOM_X_R
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 4
etemp = 4.0
TMOM_DATA (kindex26,kindex26) = DIP_MOM_X_L
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 5
etemp = 5.0
TMOM_DATA (kindex26,kindex26) = DIP_MOM_X
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 6
etemp = 6.0
TMOM_DATA (kindex26,kindex26) = OSC_STREN_X
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 7
etemp = 7.0
TMOM_DATA (kindex26,kindex26) = DIP_MOM_Y_R
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 8
etemp = 8.0
TMOM_DATA (kindex26,kindex26) = DIP_MOM_Y_L
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 9
etemp = 9.0
TMOM_DATA (kindex26,kindex26) = DIP_MOM_Y
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 10
etemp = 10.0
TMOM_DATA (kindex26,kindex26) = OSC_STREN_Y
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 11
etemp = 11.0
TMOM_DATA (kindex26,kindex26) = DIP_MOM_Z_R
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 12
etemp = 12.0
TMOM_DATA (kindex26,kindex26) = DIP_MOM_Z_L
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 13
etemp = 13.0
TMOM_DATA (kindex26,kindex26) = DIP_MOM_Z
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 14
etemp = 14.0
TMOM_DATA (kindex26,kindex26) = OSC_STREN_Z
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 15
etemp = 15.0
TMOM_DATA (kindex26,kindex26) = POLXX
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 16
etemp = 16.0
TMOM_DATA (kindex26,kindex26) = POLTOTXX
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 17
etemp = 17.0
TMOM_DATA (kindex26,kindex26) = POLYY
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 18
etemp = 18.0
TMOM_DATA (kindex26,kindex26) = POLTOTYY
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 19
etemp = 19.0
TMOM_DATA (kindex26,kindex26) = POLZZ
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 20
etemp = 20.0
TMOM_DATA (kindex26,kindex26) = POLTOTZZ
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 21
etemp = 21.0
TMOM_DATA (kindex26,kindex26) = POLXY
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 22
etemp = 22.0
TMOM_DATA (kindex26,kindex26) = POLTOTXY
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 23
etemp = 23.0
TMOM_DATA (kindex26,kindex26) = POLXZ
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 24
etemp = 24.0
TMOM_DATA (kindex26,kindex26) = POLTOTXZ
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 25
etemp = 25.0
TMOM_DATA (kindex26,kindex26) = POLYZ
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
IF kindex26 == 26
etemp = 26.0
TMOM_DATA (kindex26,kindex26) = POLTOTYZ
EXECUTE PRINT_EOM_DENS_INFO TMOM_DATA etemp
ENDIF
ENDDO kindex26
#
#
# ...ready!
#
#
ENDPROC PRINT_EOM_DATA
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
#
# ----------------------
PROC PRINT_MOM_DATA
# ----------------------
#
#
# Print the relevant data
#
#
#
#
# ...ready!
#
#
ENDPROC PRINT_MOM_DATA
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
#
# -----------------------
PROC COMPUTE_MOMENTS
# -----------------------
#
#
# Compute the moments!
#
#
EXECUTE PRINT_SCALAR ZERO
imomcount = 0
DO indone
DO secmom
imomcount += 1
sum1 = 0.0
SECONDMOM = 0.0
PARDO mu, nu
txx (mu,nu) = 0.0
GET AO_DENS (mu,nu)
EXECUTE RETURN_2ND_MOM txx imomcount
etemp = AO_DENS (mu,nu) * txx (mu,nu)
sum1 += etemp
ENDPARDO mu, nu
EXECUTE SIP_BARRIER
COLLECTIVE SECONDMOM += sum1
EXECUTE SIP_BARRIER
EXECUTE PRINT_SCALAR SECONDMOM
IF GROUNDSTATE == ONE
GRDSECM (secmom,indone) = SECONDMOM
ENDIF
IF EXCITESTATE == ONE
EXCSECM (secmom,indone) = SECONDMOM
ENDIF
ENDDO secmom
ENDDO indone
#
#
# ...ready!
#
#
ENDPROC COMPUTE_MOMENTS
#-------------------------------------------------------------------------
#-------------------------------------------------------------------------
# #
# \--------------------------/ #
# | BEGIN MAIN PROGRAM | #
# /--------------------------\ #
# #
#-------------------------------------------------------------------------
# #
# #
ZERO = 0.0
ONE = 1.0
TWO = 2.0
THREE = 3.0
ONEHALF = 0.5
R0_THRESH = 0.0000001
root_thresh = eom_tol
root_thresh *= 10.0
norm_thresh = 0.000001
ALLOCATE GRDSECM (*,*)
ALLOCATE EXCSECM (*,*)
ALLOCATE GRDQUAD (*,*)
ALLOCATE EXCQUAD (*,*)
PARDO a, i, a1, i1
tiaia (i,a,i1,a1) = 0.0
DO kroot
PREPARE L2AA_VECS (i,a,i1,a1,kroot) = tiaia (i,a,i1,a1)
ENDDO kroot
ENDPARDO a, i, a1, i1
PARDO b, j, b1, j1
tjbjb (j,b,j1,b1) = 0.0
DO kroot
PREPARE L2BB_VECS (j,b,j1,b1,kroot) = tjbjb (j,b,j1,b1)
ENDDO kroot
ENDPARDO b, j, b1, j1
PARDO a, i, b, j
tiajb (i,a,j,b) = 0.0
DO kroot
PREPARE L2AB_VECS (i,a,j,b,kroot) = tiajb (i,a,j,b)
ENDDO kroot
ENDPARDO a, i, b, j
#
#
#
# Read in the necessary arrays from BLOCKDATA and
# create necessary arrays that are in the loop
#
#
#
CALL READ
CALL CREATE_ARRAYS
#
#
#
# Compute pieces for the dipole moment
#
#
#
CALL HF_DENSITY
tmpnuc = 0.0
DO jatom
tmpnuc = tmpnuc + 1.0
ENDDO jatom
dipnucx = tmpnuc
dipnucy = dipnucx
dipnucz = dipnucy
EXECUTE NUC_DIPOLE_MOMENT ONE dipnucx
EXECUTE NUC_DIPOLE_MOMENT TWO dipnucy
EXECUTE NUC_DIPOLE_MOMENT THREE dipnucz
R0 = 1.0
LOGRIGHT = ONE
CALL PUT_IN_Lk
LOGRIGHT = ZERO
GROUNDSTATE = ONE
CALL COMPUTE_DENSITY
CALL BACK_TRANS_COMP_DIP
# CALL PRINT_OUT_PIECES
DIP_GRD_X = DIP_MOM_X
DIP_GRD_Y = DIP_MOM_Y
DIP_GRD_Z = DIP_MOM_Z
DIP_GRD_X += dipnucx
DIP_GRD_Y += dipnucy
DIP_GRD_Z += dipnucz
EXECUTE PRINT_SCALAR ZERO
EXECUTE PRINT_SCALAR DIP_GRD_X
EXECUTE PRINT_SCALAR DIP_GRD_Y
EXECUTE PRINT_SCALAR DIP_GRD_Z
CALL COMPUTE_MOMENTS
GROUNDSTATE = ZERO
EXECUTE PRINT_SCALAR ZERO
#
#
#
# Begin the loop over states
#
#
#
POLTOTXX = 0.0
POLTOTYY = 0.0
POLTOTZZ = 0.0
POLTOTXY = 0.0
POLTOTXZ = 0.0
POLTOTYZ = 0.0
iroot = 0
DO indstate
#
#
#
# Grab an R1 and an R2 for the computation
#
# NOTE: If OMEGA is equal to 100,000.00 then that means
# that there are no more EOM excitation energies
#
# Then print the arrays if necessary (debugging purposes)
#
# Finally, compute an R value
# 0
#
#
#
iroot += 1
EXECUTE PRINT_SCALAR iroot
CALL GET_Rk_ARRAY
IF OMEGA == 100000.0
exit # indstate
ENDIF
# CALL AMPL_PRINT
CALL R0_COMPUTE
OLD_R0 = R0
#
#
#
# Set the "logic" to compute the Right Transition
# Density Matrix. Then put in LAMBDA arrays, then
# compute the Right Density
#
# Then we back transform the density, and compute
# the transition moments
#
# NOTE: One can print out the Density matrix if they want
#
#
#
LOGRIGHT = ONE
CALL PUT_IN_Lk # This one puts in LAMBDA
CALL COMPUTE_DENSITY
CALL BACK_TRANS_COMP_DIP
DIP_MOM_X_R = DIP_MOM_X
DIP_MOM_Y_R = DIP_MOM_Y
DIP_MOM_Z_R = DIP_MOM_Z
# CALL PRINT_OUT_PIECES
#
#
#
# Set the "logic" to compute the Left Transition
# Density Matrix. Then put in Lk arrays, then
# compute the Right Density
#
# Then we back transform the density, and compute
# the transition moments
#
# NOTE: One can print out the Density matrix if they want
#
#
# !!! IMPORTANT !!!
#
# Temporarily, we will put the transpose of R in for L
# NOTE: This will rewrite the LAMBDA arrays, for this root
#
#
#
LOGRIGHT = ZERO
R0 = 1.0
CALL PUT_IN_Lk
CALL COMP_LR_NORM
CALL COMPUTE_DENSITY
CALL BACK_TRANS_COMP_DIP
DIP_MOM_X_L = DIP_MOM_X
DIP_MOM_Y_L = DIP_MOM_Y
DIP_MOM_Z_L = DIP_MOM_Z
# CALL PRINT_OUT_PIECES
#
#
#
# Compute the excited state dipole moment
#
#
#
LOGRIGHT = ONE
R0 = OLD_R0
EXCITESTATE = ONE
CALL COMPUTE_DENSITY
GROUNDSTATE = ONE
CALL BACK_TRANS_COMP_DIP
GROUNDSTATE = ZERO
# CALL PRINT_OUT_PIECES
DIP_MOM_X *= LRNORM
DIP_MOM_Y *= LRNORM
DIP_MOM_Z *= LRNORM
DIP_EXC_X = DIP_MOM_X
DIP_EXC_Y = DIP_MOM_Y
DIP_EXC_Z = DIP_MOM_Z
DIP_EXC_X += dipnucx
DIP_EXC_Y += dipnucy
DIP_EXC_Z += dipnucz
EXECUTE PRINT_SCALAR ZERO
EXECUTE PRINT_SCALAR DIP_EXC_X
EXECUTE PRINT_SCALAR DIP_EXC_Y
EXECUTE PRINT_SCALAR DIP_EXC_Z
CALL COMPUTE_MOMENTS
EXCITESTATE = ZERO
#
#
#
# Finally, compute the total transition moments,
# oscillator strengths, electric polarizabilities,
# total electric polarizabilities, and second
# moments. Then print the data.
#
#
#
DIP_MOM_X = DIP_MOM_X_R * DIP_MOM_X_L
DIP_MOM_Y = DIP_MOM_Y_R * DIP_MOM_Y_L
DIP_MOM_Z = DIP_MOM_Z_R * DIP_MOM_Z_L
DIP_MOM_X *= LRNORM
DIP_MOM_Y *= LRNORM
DIP_MOM_Z *= LRNORM
OSC_STREN_X = OMEGA2 * DIP_MOM_X
OSC_STREN_Y = OMEGA2 * DIP_MOM_Y
OSC_STREN_Z = OMEGA2 * DIP_MOM_Z
OSC_STREN1 = OSC_STREN_X * OSC_STREN_X
OSC_STREN2 = OSC_STREN_Y * OSC_STREN_Y
OSC_STREN3 = OSC_STREN_Z * OSC_STREN_Z
OSC_STREN = OSC_STREN1
OSC_STREN += OSC_STREN2
OSC_STREN += OSC_STREN3
EXECUTE SQUARE_ROOT OSC_STREN ONEHALF
DIPXY = DIP_MOM_X_R * DIP_MOM_Y_R
DIPXZ = DIP_MOM_X_R * DIP_MOM_Z_R
DIPYZ = DIP_MOM_Y_R * DIP_MOM_Z_R
POLXX = TWO * DIP_MOM_X
POLYY = TWO * DIP_MOM_Y
POLZZ = TWO * DIP_MOM_Z
POLXY = TWO * DIPXY
POLXZ = TWO * DIPXZ
POLYZ = TWO * DIPYZ
POLXX = POLXX / OMEGA
POLYY = POLYY / OMEGA
POLZZ = POLZZ / OMEGA
POLXY = POLXY / OMEGA
POLXZ = POLXZ / OMEGA
POLYZ = POLYZ / OMEGA
POLTOTXX += POLXX
POLTOTYY += POLYY
POLTOTZZ += POLZZ
POLTOTXY += POLXY
POLTOTXZ += POLXZ
POLTOTYZ += POLYZ
CALL PRINT_EOM_DATA
# GROUNDSTATE = ONE
# CALL PRINT_MOM_DATA
# GROUNDSTATE = ZERO
#
# EXCITESTATE = ONE
# CALL PRINT_MOM_DATA
# EXCITESTATE = ZERO
ENDDO indstate
DEALLOCATE GRDSECM (*,*)
DEALLOCATE EXCSECM (*,*)
DEALLOCATE GRDQUAD (*,*)
DEALLOCATE EXCQUAD (*,*)
EXECUTE SIP_BARRIER
#
#
#
# ...ready!
#
#
# -----------------------------
ENDSIAL EOMCCSD_DENSITY_UHF
# -----------------------------
#
#-------------------------------------------------------------------------
|
