mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
huckel guess and ppRPA
This commit is contained in:
parent
55f7bffd76
commit
883a07db16
63
input/basis
63
input/basis
@ -1,58 +1,9 @@
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1 6
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S 8 1.00
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9046.0000000 0.0007000
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||||
1357.0000000 0.0053890
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||||
309.3000000 0.0274060
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||||
87.7300000 0.1032070
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28.5600000 0.2787230
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10.2100000 0.4485400
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3.8380000 0.2782380
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0.7466000 0.0154400
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S 8 1.00
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9046.0000000 -0.0001530
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1357.0000000 -0.0012080
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309.3000000 -0.0059920
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87.7300000 -0.0245440
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28.5600000 -0.0674590
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10.2100000 -0.1580780
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3.8380000 -0.1218310
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0.7466000 0.5490030
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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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0.2248000 1.0000000
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P 3 1.00
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13.5500000 0.0399190
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2.9170000 0.2171690
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0.7973000 0.5103190
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0.2976000 1.0000000
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P 1 1.00
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0.2185000 1.0000000
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D 1 1.00
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0.8170000 1.0000000
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2 6
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S 8 1.00
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9046.0000000 0.0007000
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||||
1357.0000000 0.0053890
|
||||
309.3000000 0.0274060
|
||||
87.7300000 0.1032070
|
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28.5600000 0.2787230
|
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10.2100000 0.4485400
|
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3.8380000 0.2782380
|
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0.7466000 0.0154400
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S 8 1.00
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9046.0000000 -0.0001530
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1357.0000000 -0.0012080
|
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309.3000000 -0.0059920
|
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87.7300000 -0.0245440
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28.5600000 -0.0674590
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10.2100000 -0.1580780
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3.8380000 -0.1218310
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0.7466000 0.5490030
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S 1 1.00
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0.2248000 1.0000000
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P 3 1.00
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13.5500000 0.0399190
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2.9170000 0.2171690
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0.7973000 0.5103190
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P 1 1.00
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0.2185000 1.0000000
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D 1 1.00
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0.8170000 1.0000000
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1.2750000 1.0000000
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@ -5,10 +5,10 @@
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# CCD CCSD CCSD(T)
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F F F
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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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F F
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# G0W0 evGW qsGW
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T T F
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F F F
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# MCMP2
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F
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@ -1,5 +1,4 @@
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# nAt nEla nElb nCore nRyd
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2 7 7 0 0
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1 1 1 0 0
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# Znuc x y z
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N 0. 0. 0.
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N 0. 0. 3.4
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He 0.0 0.0 0.0
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@ -4,8 +4,8 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.00001 F 1
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# CIS/TDHF: singlet triplet
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T T
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# CIS/TDHF/BSE: singlet triplet
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T F
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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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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize eta
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63
input/weight
63
input/weight
@ -1,58 +1,9 @@
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1 6
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S 8 1.00
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9046.0000000 0.0007000
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1357.0000000 0.0053890
|
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309.3000000 0.0274060
|
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87.7300000 0.1032070
|
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28.5600000 0.2787230
|
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10.2100000 0.4485400
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3.8380000 0.2782380
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0.7466000 0.0154400
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S 8 1.00
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9046.0000000 -0.0001530
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1357.0000000 -0.0012080
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309.3000000 -0.0059920
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87.7300000 -0.0245440
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28.5600000 -0.0674590
|
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10.2100000 -0.1580780
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3.8380000 -0.1218310
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0.7466000 0.5490030
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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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0.2248000 1.0000000
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P 3 1.00
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13.5500000 0.0399190
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2.9170000 0.2171690
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0.7973000 0.5103190
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0.2976000 1.0000000
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P 1 1.00
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0.2185000 1.0000000
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D 1 1.00
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0.8170000 1.0000000
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2 6
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S 8 1.00
|
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9046.0000000 0.0007000
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1357.0000000 0.0053890
|
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309.3000000 0.0274060
|
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87.7300000 0.1032070
|
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28.5600000 0.2787230
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10.2100000 0.4485400
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3.8380000 0.2782380
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0.7466000 0.0154400
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S 8 1.00
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9046.0000000 -0.0001530
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1357.0000000 -0.0012080
|
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309.3000000 -0.0059920
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87.7300000 -0.0245440
|
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28.5600000 -0.0674590
|
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10.2100000 -0.1580780
|
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3.8380000 -0.1218310
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0.7466000 0.5490030
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S 1 1.00
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0.2248000 1.0000000
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P 3 1.00
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13.5500000 0.0399190
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2.9170000 0.2171690
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0.7973000 0.5103190
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P 1 1.00
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0.2185000 1.0000000
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D 1 1.00
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0.8170000 1.0000000
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1.2750000 1.0000000
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@ -66,10 +66,16 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,
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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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rho,EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho, &
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EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
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call linear_response_ph(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho, &
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EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call print_excitation('p-h TDHF ',ispin,nS,Omega(:,ispin))
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call linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho)
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endif
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! Triplet manifold
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@ -78,8 +84,8 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,
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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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rho,EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho, &
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EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
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endif
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61
src/QuAcK/huckel_guess.f90
Normal file
61
src/QuAcK/huckel_guess.f90
Normal file
@ -0,0 +1,61 @@
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subroutine huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,Fp,e,c,P)
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! Hickel guess of the molecular orbitals for HF calculation
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implicit none
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: J(nBas,nBas)
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double precision,intent(inout):: K(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(inout):: cp(nBas,nBas)
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double precision,intent(inout):: Fp(nBas,nBas)
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double precision,intent(inout):: e(nBas)
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double precision,intent(inout):: P(nBas,nBas)
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! Local variables
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integer :: mu,nu
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double precision :: a
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! Output variables
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double precision,intent(out) :: c(nBas,nBas)
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a = 1.75d0
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Fp = matmul(transpose(X),matmul(Hc,X))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp,e)
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c = matmul(X,cp)
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
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call exchange_matrix_AO_basis(nBas,P,ERI,K)
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do mu=1,nBas
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Fp(mu,mu) = Hc(mu,mu) + J(mu,mu) + 0.5d0*K(mu,mu)
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do nu=mu+1,nBas
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Fp(mu,nu) = 0.5d0*a*S(mu,nu)*(Hc(mu,mu) + Hc(nu,nu))
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Fp(nu,mu) = Fp(mu,nu)
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enddo
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enddo
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Fp = matmul(transpose(X),matmul(Fp,X))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp,e)
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c = matmul(X,cp)
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end subroutine
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@ -90,6 +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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! print*,'EcRPA = ',EcRPA
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print*,'EcRPA = ',EcRPA
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end subroutine linear_response
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56
src/QuAcK/linear_response_B_pp.f90
Normal file
56
src/QuAcK/linear_response_B_pp.f90
Normal file
@ -0,0 +1,56 @@
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subroutine linear_response_B_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
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! Compute the B matrix of the pp channel
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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) :: ispin
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logical,intent(in) :: dRPA
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integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
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double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
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! Local variables
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double precision :: delta_spin
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double precision :: delta_dRPA
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double precision,external :: Kronecker_delta
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integer :: a,b,i,j,ab,ij
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! Output variables
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double precision,intent(out) :: B_pp(nVV,nOO)
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! Singlet or triplet manifold?
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delta_spin = 0d0
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if(ispin == 1) delta_spin = +1d0
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if(ispin == 2) delta_spin = -1d0
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! Direct RPA
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delta_dRPA = 0d0
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if(dRPA) delta_dRPA = 1d0
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! Build A matrix
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ab = 0
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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ab = ab + 1
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ij = 0
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do i=nC+1,nO
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do j=nC+1,nO
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ij = ij + 1
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B_pp(ab,ij) = (1d0 + delta_spin)*ERI(a,b,i,j) - (1d0 - delta_dRPA)*ERI(a,b,j,j)
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enddo
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enddo
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enddo
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enddo
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end subroutine linear_response_B_pp
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57
src/QuAcK/linear_response_C_pp.f90
Normal file
57
src/QuAcK/linear_response_C_pp.f90
Normal file
@ -0,0 +1,57 @@
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subroutine linear_response_C_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
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! Compute the C matrix of the pp channel
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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) :: ispin
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logical,intent(in) :: dRPA
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integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
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double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
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! Local variables
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double precision :: delta_spin
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double precision :: delta_dRPA
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double precision,external :: Kronecker_delta
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integer :: a,b,c,d,ab,cd
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! Output variables
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double precision,intent(out) :: C_pp(nVV,nVV)
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! Singlet or triplet manifold?
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delta_spin = 0d0
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if(ispin == 1) delta_spin = +1d0
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if(ispin == 2) delta_spin = -1d0
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! Direct RPA
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delta_dRPA = 0d0
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if(dRPA) delta_dRPA = 1d0
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! Build A matrix
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ab = 0
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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ab = ab + 1
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cd = 0
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do c=nO+1,nBas-nR
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do d=nO+1,nBas-nR
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cd = cd + 1
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C_pp(ab,cd) = (e(a) + e(b))*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
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+ (1d0 + delta_spin)*ERI(a,b,c,d) - (1d0 - delta_dRPA)*ERI(a,b,d,c)
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enddo
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enddo
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enddo
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enddo
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end subroutine linear_response_C_pp
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57
src/QuAcK/linear_response_D_pp.f90
Normal file
57
src/QuAcK/linear_response_D_pp.f90
Normal file
@ -0,0 +1,57 @@
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subroutine linear_response_D_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
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! Compute the D matrix of the pp channel
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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) :: ispin
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logical,intent(in) :: dRPA
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integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
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double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
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! Local variables
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double precision :: delta_spin
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double precision :: delta_dRPA
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double precision,external :: Kronecker_delta
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integer :: i,j,k,l,ij,kl
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! Output variables
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double precision,intent(out) :: D_pp(nOO,nOO)
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! Singlet or triplet manifold?
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delta_spin = 0d0
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if(ispin == 1) delta_spin = +1d0
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if(ispin == 2) delta_spin = -1d0
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! Direct RPA
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delta_dRPA = 0d0
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if(dRPA) delta_dRPA = 1d0
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! Build A matrix
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ij = 0
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do i=nC+1,nO
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do j=nC+1,nO
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ij = ij + 1
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kl = 0
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do k=nC+1,nO
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do l=nC+1,nO
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kl = kl + 1
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D_pp(ij,kl) = - (e(i) + e(j))*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
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+ (1d0 + delta_spin)*ERI(k,l,i,j) - (1d0 - delta_dRPA)*ERI(k,l,j,i)
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enddo
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enddo
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enddo
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enddo
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end subroutine linear_response_D_pp
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89
src/QuAcK/linear_response_pp.f90
Normal file
89
src/QuAcK/linear_response_pp.f90
Normal file
@ -0,0 +1,89 @@
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subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho)
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! Compute the p-p channel of the linear response
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implicit none
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include 'parameters.h'
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! Input variables
|
||||
|
||||
logical,intent(in) :: dRPA
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: BSE
|
||||
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: nOO
|
||||
integer :: nVV
|
||||
double precision :: trace_matrix
|
||||
double precision,allocatable :: B(:,:)
|
||||
double precision,allocatable :: C(:,:)
|
||||
double precision,allocatable :: D(:,:)
|
||||
double precision,allocatable :: M(:,:)
|
||||
double precision,allocatable :: w(:)
|
||||
double precision :: Ec_ppRPA
|
||||
|
||||
! Output variables
|
||||
|
||||
! Useful quantities
|
||||
|
||||
nOO = nO*nO
|
||||
nVV = nV*nV
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(B(nVV,nOO),C(nVV,nVV),D(nOO,nOO),M(nOO+nVV,nOO+nVV),w(nOO+nVV))
|
||||
|
||||
! Build B, C and D matrices for the pp channel
|
||||
|
||||
call linear_response_B_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B)
|
||||
call linear_response_C_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C)
|
||||
call linear_response_D_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Solve the p-p eigenproblem
|
||||
!------------------------------------------------------------------------
|
||||
!
|
||||
! | C -B | | X1 X2 | | w1 0 | | X1 X2 |
|
||||
! | | | | = | | | |
|
||||
! | Bt -D | | Y1 Y2 | | 0 w2 | | Y1 Y2 |
|
||||
!
|
||||
|
||||
! Diagonal blocks
|
||||
|
||||
M( 1:nVV , 1:nVV) = +C(1:nVV,1:nVV)
|
||||
M(nVV+1:nVV+nOO,nVV+1:nVV+nOO) = -D(1:nOO,1:nOO)
|
||||
|
||||
! Off-diagonal blocks
|
||||
|
||||
M(1:nOO,nOO+1:nOO+nVV) = +transpose(B(1:nVV,1:nOO))
|
||||
M(nOO+1:nOO+nVV,1:nOO) = - B(1:nVV,1:nOO)
|
||||
|
||||
print*, 'pp-RPA matrix'
|
||||
call matout(nOO+nVV,nOO+nVV,M(:,:))
|
||||
|
||||
! Diagonalize the p-h matrix
|
||||
|
||||
call diagonalize_matrix(nOO+nVV,M(:,:),w(:))
|
||||
|
||||
! Build X+Y
|
||||
|
||||
! XpY(1:nS,1:nS) = M(nS+1:2*nS,1:nS) + M(nS+1:2*nS,nS+1:2*nS)
|
||||
|
||||
! print*,'X+Y'
|
||||
! call matout(nS,nS,XpY)
|
||||
|
||||
print*,'pp-RPA excitation energies'
|
||||
call matout(2*nS,1,w)
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
Ec_ppRPA = 0.5d0*(sum(abs(w)) - trace_matrix(nVV,C) - trace_matrix(nOO,D))
|
||||
|
||||
print*,'Ec(pp-RPA) = ',Ec_ppRPA
|
||||
|
||||
end subroutine linear_response_pp
|
||||
51
src/QuAcK/mo_guess.f90
Normal file
51
src/QuAcK/mo_guess.f90
Normal file
@ -0,0 +1,51 @@
|
||||
subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,Fp,e,c,P)
|
||||
|
||||
! Guess of the molecular orbitals for HF calculation
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: guess_type
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(inout):: J(nBas,nBas)
|
||||
double precision,intent(inout):: K(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
double precision,intent(inout):: cp(nBas,nBas)
|
||||
double precision,intent(inout):: Fp(nBas,nBas)
|
||||
double precision,intent(inout):: e(nBas)
|
||||
double precision,intent(inout):: P(nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: nSCF
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: c(nBas,nBas)
|
||||
|
||||
if(guess_type == 1) then
|
||||
|
||||
Fp = matmul(transpose(X),matmul(Hc,X))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,e)
|
||||
c = matmul(X,cp)
|
||||
|
||||
elseif(guess_type == 2) then
|
||||
|
||||
call huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,Fp,e,c,P)
|
||||
|
||||
elseif(guess_type == 3) then
|
||||
|
||||
call random_number(c)
|
||||
|
||||
endif
|
||||
|
||||
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
|
||||
|
||||
|
||||
end subroutine
|
||||
Loading…
Reference in New Issue
Block a user