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https://github.com/pfloos/quack
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cleaning ppRPA
This commit is contained in:
parent
cfc910fb26
commit
b5e4ded668
40
input/basis
40
input/basis
@ -1,9 +1,35 @@
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1 3
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1 9
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S 3
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S 8
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1 38.3600000 0.0238090
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1 2940.0000000 0.0006800
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2 5.7700000 0.1548910
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2 441.2000000 0.0052360
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3 1.2400000 0.4699870
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3 100.5000000 0.0266060
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4 28.4300000 0.0999930
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5 9.1690000 0.2697020
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6 3.1960000 0.4514690
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7 1.1590000 0.2950740
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8 0.1811000 0.0125870
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S 8
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1 2940.0000000 -0.0001230
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2 441.2000000 -0.0009660
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3 100.5000000 -0.0048310
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4 28.4300000 -0.0193140
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5 9.1690000 -0.0532800
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6 3.1960000 -0.1207230
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7 1.1590000 -0.1334350
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8 0.1811000 0.5307670
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S 1
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S 1
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1 0.2976000 1.0000000
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1 0.0589000 1.0000000
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S 1
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1 0.0187700 1.0000000
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P 3
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1 3.6190000 0.0291110
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2 0.7110000 0.1693650
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3 0.1951000 0.5134580
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P 1
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P 1
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1 1.2750000 1.0000000
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1 0.0601800 1.0000000
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P 1
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1 0.0085000 1.0000000
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D 1
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1 0.2380000 1.0000000
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D 1
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1 0.0740000 1.0000000
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@ -7,12 +7,12 @@
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# drCCD rCCD lCCD pCCD
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# drCCD rCCD lCCD pCCD
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F F F F
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F F F F
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# CIS RPA RPAx ppRPA ADC
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# CIS RPA RPAx ppRPA ADC
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F F F F F
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F F F T F
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# G0F2 evGF2 G0F3 evGF3
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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F F F F
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# G0W0 evGW qsGW
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# G0W0 evGW qsGW
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F F F
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F F F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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T F F
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F 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 2 2 0 0
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# Znuc x y z
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# Znuc x y z
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He 0.0 0.0 0.0
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Be 0.0 0.0 0.0
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@ -1,3 +1,3 @@
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1
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1
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He 0.0000000000 0.0000000000 0.0000000000
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Be 0.0000000000 0.0000000000 0.0000000000
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40
input/weight
40
input/weight
@ -1,9 +1,35 @@
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1 3
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1 9
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S 3
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S 8
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1 38.3600000 0.0238090
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1 2940.0000000 0.0006800
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2 5.7700000 0.1548910
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2 441.2000000 0.0052360
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3 1.2400000 0.4699870
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3 100.5000000 0.0266060
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4 28.4300000 0.0999930
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5 9.1690000 0.2697020
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6 3.1960000 0.4514690
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7 1.1590000 0.2950740
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8 0.1811000 0.0125870
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S 8
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1 2940.0000000 -0.0001230
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2 441.2000000 -0.0009660
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3 100.5000000 -0.0048310
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4 28.4300000 -0.0193140
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5 9.1690000 -0.0532800
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6 3.1960000 -0.1207230
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7 1.1590000 -0.1334350
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8 0.1811000 0.5307670
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S 1
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S 1
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1 0.2976000 1.0000000
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1 0.0589000 1.0000000
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S 1
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1 0.0187700 1.0000000
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P 3
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1 3.6190000 0.0291110
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2 0.7110000 0.1693650
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3 0.1951000 0.5134580
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P 1
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P 1
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1 1.2750000 1.0000000
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1 0.0601800 1.0000000
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P 1
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1 0.0085000 1.0000000
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D 1
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1 0.2380000 1.0000000
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D 1
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1 0.0740000 1.0000000
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@ -117,18 +117,10 @@ subroutine linear_response_pp(ispin,ortho_eigvec,BSE,nBas,nC,nO,nV,nR,nOO,nVV, &
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end if
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end if
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! print*, 'pp-RPA matrix'
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! call matout(nOO+nVV,nOO+nVV,M(:,:))
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! write(*,*)
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! Diagonalize the p-h matrix
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! Diagonalize the p-h matrix
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if(nOO+nVV > 0) call diagonalize_general_matrix(nOO+nVV,M,Omega,Z)
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if(nOO+nVV > 0) call diagonalize_general_matrix(nOO+nVV,M,Omega,Z)
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! write(*,*) 'pp-RPA excitation energies'
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! call matout(nOO+nVV,1,Omega(:))
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! write(*,*)
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! Split the various quantities in p-p and h-h parts
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! Split the various quantities in p-p and h-h parts
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call sort_ppRPA(ortho_eigvec,nOO,nVV,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:))
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call sort_ppRPA(ortho_eigvec,nOO,nVV,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:))
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@ -141,13 +133,4 @@ subroutine linear_response_pp(ispin,ortho_eigvec,BSE,nBas,nC,nO,nV,nR,nOO,nVV, &
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if(abs(EcRPA - EcRPA1) > 1d-6 .or. abs(EcRPA - EcRPA2) > 1d-6) &
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if(abs(EcRPA - EcRPA1) > 1d-6 .or. abs(EcRPA - EcRPA2) > 1d-6) &
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print*,'!!! Issue in pp-RPA linear reponse calculation RPA1 != RPA2 !!!'
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print*,'!!! Issue in pp-RPA linear reponse calculation RPA1 != RPA2 !!!'
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! write(*,*)'X1'
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! call matout(nVV,nVV,X1)
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! write(*,*)'Y1'
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! call matout(nVV,nOO,Y1)
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! write(*,*)'X2'
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! call matout(nOO,nVV,X2)
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! write(*,*)'Y2'
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! call matout(nOO,nOO,Y2)
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end subroutine linear_response_pp
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end subroutine linear_response_pp
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@ -115,14 +115,6 @@ subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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end if
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end if
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! write(*,*) 'pp-RPA positive excitation energies'
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! call matout(nVV,1,Omega1(:))
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! write(*,*)
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! write(*,*) 'pp-RPA negative excitation energies'
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! call matout(nOO,1,Omega2(:))
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! write(*,*)
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! Orthogonalize eigenvectors
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! Orthogonalize eigenvectors
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if(ortho_eigvec) then
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if(ortho_eigvec) then
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@ -142,8 +134,6 @@ subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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ab_end = ab
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ab_end = ab
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! print*,'deg = ',deg1,ab_start,ab_end
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allocate(S1(deg1,deg1),O1(deg1,deg1))
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allocate(S1(deg1,deg1),O1(deg1,deg1))
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S1 = matmul(transpose(Z1(:,ab_start:ab_end)),matmul(M,Z1(:,ab_start:ab_end)))
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S1 = matmul(transpose(Z1(:,ab_start:ab_end)),matmul(M,Z1(:,ab_start:ab_end)))
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@ -158,8 +148,6 @@ subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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ab_end = ab - 1
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ab_end = ab - 1
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! print*,'deg = ',deg1,ab_start,ab_end
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allocate(S1(deg1,deg1),O1(deg1,deg1))
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allocate(S1(deg1,deg1),O1(deg1,deg1))
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S1 = matmul(transpose(Z1(:,ab_start:ab_end)),matmul(M,Z1(:,ab_start:ab_end)))
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S1 = matmul(transpose(Z1(:,ab_start:ab_end)),matmul(M,Z1(:,ab_start:ab_end)))
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@ -187,8 +175,6 @@ subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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ij_end = ij
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ij_end = ij
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! print*,'deg = ',deg2,ij_start,ij_end
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allocate(S2(deg2,deg2),O2(deg2,deg2))
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allocate(S2(deg2,deg2),O2(deg2,deg2))
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S2 = - matmul(transpose(Z2(:,ij_start:ij_end)),matmul(M,Z2(:,ij_start:ij_end)))
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S2 = - matmul(transpose(Z2(:,ij_start:ij_end)),matmul(M,Z2(:,ij_start:ij_end)))
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@ -203,8 +189,6 @@ subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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ij_end = ij - 1
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ij_end = ij - 1
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! print*,'deg = ',deg2,ij_start,ij_end
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allocate(S2(deg2,deg2),O2(deg2,deg2))
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allocate(S2(deg2,deg2),O2(deg2,deg2))
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S2 = - matmul(transpose(Z2(:,ij_start:ij_end)),matmul(M,Z2(:,ij_start:ij_end)))
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S2 = - matmul(transpose(Z2(:,ij_start:ij_end)),matmul(M,Z2(:,ij_start:ij_end)))
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@ -239,17 +223,4 @@ subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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X2(1:nVV,1:nOO) = + Z2( 1: nVV,1:nOO)
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X2(1:nVV,1:nOO) = + Z2( 1: nVV,1:nOO)
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Y2(1:nOO,1:nOO) = - Z2(nVV+1:nOO+nVV,1:nOO)
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Y2(1:nOO,1:nOO) = - Z2(nVV+1:nOO+nVV,1:nOO)
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! write(*,*) 'Z1t.M.Z1'
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! call matout(nVV,nVV,matmul(matmul(transpose(Z1),M),Z1))
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! write(*,*) 'Z2t.M.Z2'
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! call matout(nOO,nOO,matmul(matmul(transpose(Z2),M),Z2))
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! write(*,*) 'X1t.X1 - Y1t.Y1'
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! call matout(nVV,nVV,matmul(transpose(X1),X1) - matmul(transpose(Y1),Y1))
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! write(*,*) 'X2t.X2 - Y2t.Y2'
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! call matout(nOO,nOO,matmul(transpose(X2),X2) - matmul(transpose(Y2),Y2))
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! write(*,*) 'X1t.X2 - Y1t.Y2'
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! call matout(nVV,nOO,matmul(transpose(X1),X2) - matmul(transpose(Y1),Y2))
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end subroutine sort_ppRPA
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end subroutine sort_ppRPA
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