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https://github.com/pfloos/quack
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TDHF Ec
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parent
fb820d3142
commit
b18613c763
40
input/basis
40
input/basis
@ -1,33 +1,9 @@
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1 16
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1 3
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S 3 1.00
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38.3600000 0.0238090
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5.7700000 0.1548910
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1.2400000 0.4699870
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S 1 1.00
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S 1 1.00
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1.0000000 1.0000000
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0.2976000 1.0000000
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S 1 1.00
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P 1 1.00
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1.0000000 1.0000000
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1.2750000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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@ -1,14 +1,14 @@
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# RHF UHF MOM
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# RHF UHF MOM
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T F F
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T F F
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# MP2 MP3 MP2-F12
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# MP2 MP3 MP2-F12
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T F F
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F F F
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# CCD CCSD CCSD(T)
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# CCD CCSD CCSD(T)
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F F F
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F F F
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# CIS TDHF ADC
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# CIS TDHF ADC
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T T F
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F T F
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# GF2 GF3
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# GF2 GF3
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T F
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F F
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# G0W0 evGW qsGW
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# G0W0 evGW qsGW
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T T F
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T F F
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# MCMP2
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# MCMP2
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F
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F
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@ -1,4 +1,4 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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1 1 1 0 0
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1 1 1 0 0
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# Znuc x y z
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# Znuc x y z
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X 0.0 0.0 0.0
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He 0.0 0.0 0.0
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@ -9,6 +9,6 @@
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# GF: maxSCF thresh DIIS n_diis renormalization
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# GF: maxSCF thresh DIIS n_diis renormalization
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64 0.00001 T 10 3
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64 0.00001 T 10 3
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
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64 0.00001 T 10 F F T F F F F
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64 0.00001 T 20 F F T F F F F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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1000000 100000 10 0.3 10000 1234 T
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34
input/weight
34
input/weight
@ -1,29 +1,9 @@
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1 6
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1 3
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S 8 1.00
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S 3 1.00
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2940.0000000 0.0006800
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38.3600000 0.0238090
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441.2000000 0.0052360
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5.7700000 0.1548910
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100.5000000 0.0266060
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1.2400000 0.4699870
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28.4300000 0.0999930
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9.1690000 0.2697020
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3.1960000 0.4514690
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1.1590000 0.2950740
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0.1811000 0.0125870
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S 8 1.00
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2940.0000000 -0.0001230
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441.2000000 -0.0009660
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100.5000000 -0.0048310
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28.4300000 -0.0193140
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9.1690000 -0.0532800
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3.1960000 -0.1207230
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1.1590000 -0.1334350
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0.1811000 0.5307670
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S 1 1.00
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S 1 1.00
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0.0589000 1.0000000
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0.2976000 1.0000000
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P 3 1.00
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3.6190000 0.0291110
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0.7110000 0.1693650
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0.1951000 0.5134580
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P 1 1.00
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P 1 1.00
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0.0601800 1.0000000
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1.2750000 1.0000000
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D 1 1.00
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0.2380000 1.0000000
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@ -15,7 +15,8 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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logical,intent(in) :: triplet_manifold
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: ENuc,ERHF
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: PHF(nBas,nBas)
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@ -90,7 +90,7 @@ program QuAcK
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! Spherium calculation?
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! Spherium calculation?
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doSph = .true.
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doSph = .false.
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call cpu_time(start_QuAcK)
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call cpu_time(start_QuAcK)
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@ -386,7 +386,7 @@ program QuAcK
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if(doTDHF) then
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if(doTDHF) then
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call cpu_time(start_TDHF)
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call cpu_time(start_TDHF)
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call TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eHF)
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call TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO_basis,eHF)
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call cpu_time(end_TDHF)
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call cpu_time(end_TDHF)
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t_TDHF = end_TDHF - start_TDHF
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t_TDHF = end_TDHF - start_TDHF
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@ -1,4 +1,4 @@
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subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI,e)
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subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,e)
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! Perform random phase approximation calculation
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! Perform random phase approximation calculation
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@ -7,18 +7,30 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI,e)
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! Input variables
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! Input variables
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logical,intent(in) :: singlet_manifold,triplet_manifold
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logical,intent(in) :: singlet_manifold
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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logical,intent(in) :: triplet_manifold
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas),e(nBas)
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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! Local variables
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logical :: dRPA,TDA,BSE
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logical :: dRPA
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logical :: TDA
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logical :: BSE
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integer :: ispin
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integer :: ispin
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double precision,allocatable :: Omega(:,:),XpY(:,:,:)
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double precision,allocatable :: Omega(:,:)
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double precision,allocatable :: XpY(:,:,:)
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double precision :: rho
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double precision :: rho
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double precision :: EcRPA
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double precision :: EcRPA(nspin)
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! Hello world
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! Hello world
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@ -28,6 +40,10 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI,e)
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write(*,*)'************************************************'
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write(*,*)'************************************************'
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write(*,*)
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write(*,*)
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! Initialization
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EcRPA(:) = 0d0
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! Switch on exchange for TDHF
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! Switch on exchange for TDHF
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dRPA = .false.
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dRPA = .false.
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@ -51,17 +67,11 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI,e)
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ispin = 1
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ispin = 1
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI, &
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI, &
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rho,EcRPA,Omega(:,ispin),XpY(:,:,ispin))
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rho,EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
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call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
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endif
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endif
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A27,F15.6)') 'RPA correlation energy =',EcRPA
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! Triplet manifold
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! Triplet manifold
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if(triplet_manifold) then
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if(triplet_manifold) then
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@ -69,9 +79,18 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI,e)
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ispin = 2
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ispin = 2
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI, &
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI, &
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rho,EcRPA,Omega(:,ispin),XpY(:,:,ispin))
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rho,EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
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call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
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endif
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endif
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A40,F15.6)') 'RPA@TDHF correlation energy (singlet) =',EcRPA(1)
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write(*,'(2X,A40,F15.6)') 'RPA@TDHF correlation energy (triplet) =',EcRPA(2)
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write(*,'(2X,A40,F15.6)') 'RPA@TDHF correlation energy =',EcRPA(1) + EcRPA(2)
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write(*,'(2X,A40,F15.6)') 'RPA@TDHF total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end subroutine TDHF
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end subroutine TDHF
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@ -46,6 +46,12 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,EcRP
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ApB = A + B
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ApB = A + B
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AmB = A - B
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AmB = A - B
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! print*,'A'
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! call matout(nS,nS,A)
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! print*,'B'
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! call matout(nS,nS,B)
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! print*,'A+B'
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! print*,'A+B'
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! call matout(nS,nS,ApB)
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! call matout(nS,nS,ApB)
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@ -84,4 +90,6 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,EcRP
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EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
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EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
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! print*,'EcRPA = ',EcRPA
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end subroutine linear_response
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end subroutine linear_response
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