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https://github.com/pfloos/quack
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pp-RPA
This commit is contained in:
parent
9926f50ef4
commit
6ca04d4b44
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@ -2,4 +2,4 @@
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2 1 1 0 0
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# Znuc x y z
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H 0. 0. 0.
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H 0. 0. 0.6
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H 0. 0. 1.4
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21
input/basis
21
input/basis
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@ -1,9 +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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1 6
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S 4 1.00
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234.0000000 0.0025870
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35.1600000 0.0195330
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7.9890000 0.0909980
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2.2120000 0.2720500
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S 1 1.00
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0.2976000 1.0000000
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0.6669000 1.0000000
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S 1 1.00
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0.2089000 1.0000000
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P 1 1.00
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1.2750000 1.0000000
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3.0440000 1.0000000
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P 1 1.00
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0.7580000 1.0000000
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D 1 1.00
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1.9650000 1.0000000
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@ -5,7 +5,7 @@
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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/BSE: singlet triplet
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T F
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T T
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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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21
input/weight
21
input/weight
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@ -1,9 +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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1 6
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S 4 1.00
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234.0000000 0.0025870
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35.1600000 0.0195330
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7.9890000 0.0909980
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2.2120000 0.2720500
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S 1 1.00
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0.2976000 1.0000000
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0.6669000 1.0000000
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S 1 1.00
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0.2089000 1.0000000
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P 1 1.00
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1.2750000 1.0000000
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3.0440000 1.0000000
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P 1 1.00
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0.7580000 1.0000000
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D 1 1.00
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1.9650000 1.0000000
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@ -39,14 +39,14 @@ subroutine linear_response_B_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
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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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do b=a+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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do j=i+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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B_pp(ab,ij) = (1d0 + delta_spin)*ERI(a,b,i,j) - (1d0 - delta_dRPA)*ERI(a,b,j,i)
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enddo
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enddo
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@ -16,6 +16,7 @@ subroutine linear_response_C_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
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double precision :: delta_spin
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double precision :: delta_dRPA
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double precision :: eF
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double precision,external :: Kronecker_delta
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integer :: a,b,c,d,ab,cd
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@ -35,19 +36,21 @@ subroutine linear_response_C_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
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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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! Build C matrix
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eF = e(nO) + e(nO+1)
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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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do b=a+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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do d=c+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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C_pp(ab,cd) = + (e(a) + e(b) - eF)*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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@ -14,6 +14,7 @@ subroutine linear_response_D_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
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! Local variables
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double precision :: eF
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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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@ -35,18 +36,20 @@ subroutine linear_response_D_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
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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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! Build D matrix
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eF = e(nO) + e(nO+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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do j=i+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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do l=k+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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D_pp(ij,kl) = - (e(i) + e(j) - eF)*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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@ -1,6 +1,6 @@
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subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,Ec_ppRPA)
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! Compute the p-p channel of the linear response
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! Compute the p-p channel of the linear response: see Scueria et al. JCP 139, 104113 (2013)
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implicit none
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include 'parameters.h'
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@ -24,7 +24,14 @@ subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,E
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double precision,allocatable :: C(:,:)
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double precision,allocatable :: D(:,:)
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double precision,allocatable :: M(:,:)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: w(:)
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double precision,allocatable :: w1(:)
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double precision,allocatable :: w2(:)
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double precision,allocatable :: X1(:,:)
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double precision,allocatable :: Y1(:,:)
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double precision,allocatable :: X2(:,:)
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double precision,allocatable :: Y2(:,:)
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! Output variables
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@ -32,12 +39,13 @@ subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,E
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! Useful quantities
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nOO = nO*nO
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nVV = nV*nV
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nOO = nO*(nO-1)/2
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nVV = nV*(nV-1)/2
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! Memory allocation
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allocate(B(nVV,nOO),C(nVV,nVV),D(nOO,nOO),M(nOO+nVV,nOO+nVV),w(nOO+nVV))
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allocate(B(nVV,nOO),C(nVV,nVV),D(nOO,nOO),M(nOO+nVV,nOO+nVV),Z(nOO+nVV,nOO+nVV),w(nOO+nVV), &
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w1(nVV),w2(nOO),X1(nVV,nVV),Y1(nVV,nOO),X2(nOO,nVV),Y2(nOO,nOO))
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! Build B, C and D matrices for the pp channel
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@ -56,8 +64,8 @@ subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,E
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! Diagonal blocks
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M( 1:nVV , 1:nVV) = +C(1:nVV,1:nVV)
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M(nVV+1:nVV+nOO,nVV+1:nVV+nOO) = -D(1:nOO,1:nOO)
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M( 1:nVV , 1:nVV) = + C(1:nVV,1:nVV)
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M(nVV+1:nVV+nOO,nVV+1:nVV+nOO) = - D(1:nOO,1:nOO)
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! Off-diagonal blocks
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@ -69,22 +77,33 @@ subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,E
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! Diagonalize the p-h matrix
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call diagonalize_matrix(nOO+nVV,M(:,:),w(:))
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Z(:,:) = M(:,:)
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call diagonalize_matrix(nOO+nVV,Z(:,:),w(:))
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! Build X+Y
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write(*,*) 'pp-RPA excitation energies'
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call matout(nOO+nVV,1,w(:))
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write(*,*)
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! XpY(1:nS,1:nS) = M(nS+1:2*nS,1:nS) + M(nS+1:2*nS,nS+1:2*nS)
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! Split the various quantities in p-p and h-h parts
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! print*,'X+Y'
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! call matout(nS,nS,XpY)
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w1(:) = w(nOO+1:nOO+nVV)
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w2(:) = w(1:nOO)
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print*,'pp-RPA excitation energies'
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call matout(nOO+nVV,1,w)
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X1(:,:) = Z(nOO+1:nOO+nVV, 1:nVV )
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Y1(:,:) = Z(nOO+1:nOO+nVV,nVV+1:nOO+nVV)
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X2(:,:) = Z( 1:nOO , 1:nVV )
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Y2(:,:) = Z( 1:nOO ,nVV+1:nOO+nVV)
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if(minval(w1(:)) < 0d0) call print_warning('You may have instabilities in pp-RPA!!')
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if(maxval(w2(:)) > 0d0) call print_warning('You may have instabilities in pp-RPA!!')
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! Compute the RPA correlation energy
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Ec_ppRPA = 0.5d0*(sum(abs(w(:))) - trace_matrix(nVV,C(:,:)) - trace_matrix(nOO,D(:,:)))
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Ec_ppRPA = 0.5d0*( sum(w1(:)) - sum(w2(:)) - trace_matrix(nVV,C(:,:)) - trace_matrix(nOO,D(:,:)) )
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print*,'Ec(pp-RPA) = ',Ec_ppRPA
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print*,'Ec(pp-RPA) = ',0.5d0*( sum(abs(w(:))) - trace_matrix(nVV*nOO,M(:,:)))
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print*,'Ec(pp-RPA) = ',+sum(w1(:)) - trace_matrix(nVV,C(:,:))
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print*,'Ec(pp-RPA) = ',-sum(w2(:)) - trace_matrix(nOO,D(:,:))
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end subroutine linear_response_pp
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