mirror of
https://github.com/pfloos/quack
synced 2024-11-07 06:33:55 +01:00
evUGW
This commit is contained in:
parent
a611ee7442
commit
875b53b7d0
54
input/basis
54
input/basis
@ -1,30 +1,38 @@
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1 6
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S 8
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1 1469.0000000 0.0007660
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||||
2 220.5000000 0.0058920
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3 50.2600000 0.0296710
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4 14.2400000 0.1091800
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5 4.5810000 0.2827890
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6 1.5800000 0.4531230
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7 0.5640000 0.2747740
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8 0.0734500 0.0097510
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1 6665.0000000 0.0006920
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||||
2 1000.0000000 0.0053290
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3 228.0000000 0.0270770
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4 64.7100000 0.1017180
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5 21.0600000 0.2747400
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6 7.4950000 0.4485640
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7 2.7970000 0.2850740
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8 0.5215000 0.0152040
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S 8
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1 1469.0000000 -0.0001200
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||||
2 220.5000000 -0.0009230
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3 50.2600000 -0.0046890
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4 14.2400000 -0.0176820
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||||
5 4.5810000 -0.0489020
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6 1.5800000 -0.0960090
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7 0.5640000 -0.1363800
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8 0.0734500 0.5751020
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1 6665.0000000 -0.0001460
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2 1000.0000000 -0.0011540
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3 228.0000000 -0.0057250
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4 64.7100000 -0.0233120
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5 21.0600000 -0.0639550
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6 7.4950000 -0.1499810
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7 2.7970000 -0.1272620
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8 0.5215000 0.5445290
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S 1
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1 0.0280500 1.0000000
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||||
1 0.1596000 1.0000000
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P 3
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1 1.5340000 0.0227840
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2 0.2749000 0.1391070
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3 0.0736200 0.5003750
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1 9.4390000 0.0381090
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2 2.0020000 0.2094800
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3 0.5456000 0.5085570
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P 1
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1 0.0240300 1.0000000
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1 0.1517000 1.0000000
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D 1
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1 0.1239000 1.0000000
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1 0.5500000 1.0000000
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2 3
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.1220000 1.0000000
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P 1
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1 0.7270000 1.0000000
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@ -1,20 +1,21 @@
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# RHF UHF MOM
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F T F
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# MP2 MP3 MP2-F12
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# MP2* MP3 MP2-F12
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F F F
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# CCD CCSD CCSD(T)
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F F F
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# drCCD rCCD lCCD pCCD
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F F F F
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# CIS CID CISD
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T F F
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# RPA RPAx ppRPA
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# CIS* CID CISD
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F F F
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# RPA* RPAx* ppRPA
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F F F
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0 evGW qsGW
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F F F
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# G0W0* evGW* qsGW
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T T F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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F
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# * unrestricted version available
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@ -1,4 +1,5 @@
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# nAt nEla nElb nCore nRyd
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1 2 1 0 0
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2 4 3 0 0
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# Znuc x y z
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Li 0.0 0.0 0.0
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C 0. 0. -0.16245872
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H 0. 0. 1.93436816
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@ -1,3 +1,4 @@
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1
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2
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Li 0.0000000000 0.0000000000 0.0000000000
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C 0.0000000000 0.0000000000 -0.0859694585
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H 0.0000000000 0.0000000000 1.0236236215
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@ -1,5 +1,5 @@
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# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.0000001 T 5 1 1
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64 0.00001 T 5 1 1
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -9,10 +9,10 @@
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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256 0.00001 T 5 F 0.0 F F F F F
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256 0.00001 T 5 T 0.0 F F F F F
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# ACFDT: AC Kx XBS
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T F T
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F F T
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# BSE: BSE dBSE dTDA evDyn
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T T T T
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F F T T
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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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@ -823,9 +823,18 @@ program QuAcK
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if(doevGW) then
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call cpu_time(start_evGW)
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if(unrestricted) then
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call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
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G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc, &
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ERHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,PHF,cHF,eHF,eG0W0)
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else
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call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
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BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_MO,PHF,cHF,eHF,eG0W0)
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end if
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call cpu_time(end_evGW)
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t_evGW = end_evGW - start_evGW
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@ -179,9 +179,8 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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if(BSE) then
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call unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta, &
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nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab, &
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eHF,eGW,EcBSE)
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call unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,eHF,eGW,EcBSE)
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! if(exchange_kernel) then
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!
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@ -1,6 +1,6 @@
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subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
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G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H, &
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ERI,PHF,cHF,eHF,eG0W0)
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G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI, &
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PHF,cHF,eHF,eG0W0)
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! Perform self-consistent eigenvalue-only GW calculation
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@ -36,7 +36,6 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: eG0W0(nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: H(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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307
src/QuAcK/evUGW.f90
Normal file
307
src/QuAcK/evUGW.f90
Normal file
@ -0,0 +1,307 @@
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subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
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G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc, &
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ERHF,Hc,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,PHF,cHF,eHF,eG0W0)
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! Perform self-consistent eigenvalue-only GW calculation
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: COHSEX
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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logical,intent(in) :: G0W
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logical,intent(in) :: GW0
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: cHF(nBas,nBas,nspin)
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double precision,intent(in) :: PHF(nBas,nBas,nspin)
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double precision,intent(in) :: eG0W0(nBas,nspin)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
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! Local variables
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logical :: linear_mixing
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integer :: is
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integer :: ispin
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integer :: nSCF
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integer :: n_diis
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double precision :: rcond(nspin)
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double precision :: Conv
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double precision :: EcRPA
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: EcGM
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double precision :: alpha
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double precision,allocatable :: error_diis(:,:,:)
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double precision,allocatable :: e_diis(:,:,:)
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double precision,allocatable :: eGW(:,:)
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double precision,allocatable :: eOld(:,:)
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double precision,allocatable :: Z(:,:)
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integer :: nS_aa,nS_bb,nS_sc
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: OmRPA(:)
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double precision,allocatable :: XpY_RPA(:,:)
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double precision,allocatable :: XmY_RPA(:,:)
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double precision,allocatable :: rho_RPA(:,:,:,:)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Self-consistent evGW calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! COHSEX approximation
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if(COHSEX) then
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write(*,*) 'COHSEX approximation activated!'
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write(*,*)
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end if
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! TDA for W
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if(TDA_W) then
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write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
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write(*,*)
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end if
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*)
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end if
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! GW0
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if(GW0) then
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write(*,*) 'GW0 scheme activated!'
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write(*,*)
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end if
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! G0W
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if(G0W) then
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write(*,*) 'G0W scheme activated!'
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write(*,*)
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end if
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! Linear mixing
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linear_mixing = .false.
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alpha = 0.2d0
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! Memory allocation
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nS_aa = nS(1)
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nS_bb = nS(2)
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nS_sc = nS_aa + nS_bb
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allocate(eGW(nBas,nspin),eOld(nBas,nspin),Z(nBas,nspin),SigC(nBas,nspin),OmRPA(nS_sc), &
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XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin), &
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error_diis(nBas,max_diis,nspin),e_diis(nBas,max_diis,nspin))
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! Initialization
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nSCF = 0
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ispin = 1
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n_diis = 0
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Conv = 1d0
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e_diis(:,:,:) = 0d0
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error_diis(:,:,:) = 0d0
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eGW(:,:) = eG0W0(:,:)
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eOld(:,:) = eGW(:,:)
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Z(:,:) = 1d0
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!------------------------------------------------------------------------
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! Main loop
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!------------------------------------------------------------------------
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do while(Conv > thresh .and. nSCF <= maxSCF)
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! Compute screening
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if(.not. GW0 .or. nSCF == 0) then
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call unrestricted_linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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endif
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!----------------------!
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! Excitation densities !
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!----------------------!
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call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
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!------------------------------------------------!
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! Compute self-energy and renormalization factor !
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!------------------------------------------------!
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if(G0W) then
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call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC)
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call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z)
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else
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call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC)
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call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,Z)
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endif
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!-----------------------------------!
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! Solve the quasi-particle equation !
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!-----------------------------------!
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eGW(:,:) = eHF(:,:) + SigC(:,:)
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! Convergence criteria
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Conv = maxval(abs(eGW(:,:) - eOld(:,:)))
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! Print results
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call print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA)
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! Linear mixing or DIIS extrapolation
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if(linear_mixing) then
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eGW(:,:) = alpha*eGW(:,:) + (1d0 - alpha)*eOld(:,:)
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else
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n_diis = min(n_diis+1,max_diis)
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do is=1,nspin
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call DIIS_extrapolation(rcond(ispin),nBas,nBas,n_diis,error_diis(:,:,is), &
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e_diis(:,:,is),eGW(:,is)-eOld(:,is),eGW(:,is))
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end do
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! Reset DIIS if required
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if(minval(rcond(:)) < 1d-15) n_diis = 0
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endif
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! Save quasiparticles energy for next cycle
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eOld(:,:) = eGW(:,:)
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! Increment
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nSCF = nSCF + 1
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enddo
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!------------------------------------------------------------------------
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! End main loop
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!------------------------------------------------------------------------
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! Plot stuff
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! call plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eGW,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin))
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! Did it actually converge?
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if(nSCF == maxSCF+1) then
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write(*,*)
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)' Convergence failed '
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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stop
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endif
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! Deallocate memory
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|
||||
deallocate(eOld,Z,SigC,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,error_diis,e_diis)
|
||||
|
||||
! Perform BSE calculation
|
||||
|
||||
if(BSE) then
|
||||
|
||||
call unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,eGW,eGW,EcBSE)
|
||||
|
||||
! if(exchange_kernel) then
|
||||
|
||||
! EcBSE(1) = 0.5d0*EcBSE(1)
|
||||
! EcBSE(2) = 1.5d0*EcBSE(2)
|
||||
|
||||
! end if
|
||||
|
||||
! write(*,*)
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW correlation energy (singlet) =',EcBSE(1)
|
||||
! write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW correlation energy (triplet) =',EcBSE(2)
|
||||
! write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW correlation energy =',EcBSE(1) + EcBSE(2)
|
||||
! write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
! Compute the BSE correlation energy via the adiabatic connection
|
||||
|
||||
! if(doACFDT) then
|
||||
|
||||
! write(*,*) '------------------------------------------------------'
|
||||
! write(*,*) 'Adiabatic connection version of BSE correlation energy'
|
||||
! write(*,*) '------------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
! if(doXBS) then
|
||||
|
||||
! write(*,*) '*** scaled screening version (XBS) ***'
|
||||
! write(*,*)
|
||||
|
||||
! end if
|
||||
|
||||
! call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,EcAC)
|
||||
|
||||
! write(*,*)
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcAC(1)
|
||||
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcAC(2)
|
||||
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcAC(1) + EcAC(2)
|
||||
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
! end if
|
||||
|
||||
endif
|
||||
|
||||
end subroutine evUGW
|
||||
72
src/QuAcK/print_evUGW.f90
Normal file
72
src/QuAcK/print_evUGW.f90
Normal file
@ -0,0 +1,72 @@
|
||||
subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
|
||||
|
||||
! Print one-electron energies and other stuff for evGW
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nSCF
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: EHF
|
||||
double precision,intent(in) :: EcRPA
|
||||
double precision,intent(in) :: Conv
|
||||
double precision,intent(in) :: e(nBas,nspin)
|
||||
double precision,intent(in) :: SigC(nBas,nspin)
|
||||
double precision,intent(in) :: Z(nBas,nspin)
|
||||
double precision,intent(in) :: eGW(nBas,nspin)
|
||||
|
||||
integer :: p
|
||||
double precision :: HOMO
|
||||
double precision :: LUMO
|
||||
double precision :: Gap
|
||||
|
||||
! HOMO and LUMO
|
||||
|
||||
HOMO = max(eGW(nO(1),1),eGW(nO(2),2))
|
||||
LUMO = min(eGW(nO(1)+1,1),eGW(nO(2)+1,2))
|
||||
Gap = LUMO - HOMO
|
||||
|
||||
! Dump results
|
||||
|
||||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
if(nSCF < 10) then
|
||||
write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent evG',nSCF,'W',nSCF,' calculation'
|
||||
else
|
||||
write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent evG',nSCF,'W',nSCF,' calculation'
|
||||
endif
|
||||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
|
||||
'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
|
||||
write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
|
||||
'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
|
||||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
|
||||
do p=1,nBas
|
||||
write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
|
||||
'|',p,'|',e(p,1)*HaToeV,e(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', &
|
||||
Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
|
||||
enddo
|
||||
|
||||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
|
||||
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
|
||||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
write(*,'(2X,A30,F15.6)') 'evGW HOMO energy (eV):',HOMO*HaToeV
|
||||
write(*,'(2X,A30,F15.6)') 'evGW LUMO energy (eV):',LUMO*HaToeV
|
||||
write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap (eV):',Gap*HaToeV
|
||||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy =',ENuc + EHF + EcRPA
|
||||
write(*,'(2X,A30,F15.6)') 'RPA@evGW correlation energy =',EcRPA
|
||||
write(*,*)'-------------------------------------------------------------------------------&
|
||||
-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine print_evUGW
|
||||
Loading…
Reference in New Issue
Block a user