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clean ppURPA

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This commit is contained in:
EnzoMonino 2022-01-29 11:47:35 +01:00
parent df5345e570
commit 0924ce1b3d
7 changed files with 82 additions and 81 deletions
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6
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM
T F F F
F T F F
# MP2* MP3 MP2-F12
F F F
# CCD pCCD DCD CCSD CCSD(T)
@ -9,13 +9,13 @@
# CIS* CIS(D) CID CISD FCI
F F F F F
# RPA* RPAx* crRPA ppRPA
F F F F
F F F T
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F
# G0T0 evGT qsGT
T F F
F F F
# MCMP2
F
# * unrestricted version available

2
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
1024 0.00001 T 5 1 1 F F
1024 0.00001 T 5 1 1 T F
# MP:
# CC: maxSCF thresh DIIS n_diis

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2
H 0. 0. 0.
H 0. 0. 1.5
H 0. 0. 0.5

20
src/LR/unrestricted_linear_response_C_pp.f90
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@ -1,5 +1,5 @@
subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,lambda,&
e,ERI_aaaa,ERI_aabb,ERI_bbbb,C_pp)
subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,&
lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,C_pp)
! Compute linear response
@ -54,7 +54,7 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
do d=nO(2)+1,nBas-nR(2)
cd = cd + 1
C_pp(ab,cd) = (e(a,1) + e(b,2))*Kronecker_delta(a,c) &
*Kronecker_delta(b,d) + lambda*ERI_aabb(a,b,c,d)
*Kronecker_delta(b,d) + lambda*ERI_aabb(a,b,c,d)
end do
end do
end do
@ -79,9 +79,10 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
do d=c+1,nBas-nR(1)
cd = cd + 1
C_pp(ab,cd) = (e(a,1) + e(b,1) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ lambda*(ERI_aaaa(a,b,c,d) - ERI_aaaa(a,b,d,c))
!write(*,*) C_pp(ab,cd)
C_pp(ab,cd) = (e(a,1) + e(b,1) - eF)*Kronecker_delta(a,c)&
*Kronecker_delta(b,d) + lambda*(ERI_aaaa(a,b,c,d) &
- ERI_aaaa(a,b,d,c))
end do
end do
end do
@ -103,12 +104,13 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
cd = cd + 1
C_pp(ab,cd) = (e(a,2) + e(b,2) - eF)*Kronecker_delta(a,c) &
*Kronecker_delta(b,d) + lambda*(ERI_bbbb(a,b,c,d) - ERI_bbbb(a,b,d,c))
*Kronecker_delta(b,d) + lambda*(ERI_bbbb(a,b,c,d) &
- ERI_bbbb(a,b,d,c))
end do
end do
end do
end do
end do
end do
end if

16
src/LR/unrestricted_linear_response_D_pp.f90
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@ -1,5 +1,5 @@
subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,lambda,&
e,ERI_aaaa,ERI_aabb,ERI_bbbb,D_pp)
subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,&
lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,D_pp)
! Compute linear response
@ -55,7 +55,7 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
do l=nC(2)+1,nO(2)
kl = kl + 1
D_pp(ij,kl) = -(e(i,1) + e(j,2))*Kronecker_delta(i,k)&
*Kronecker_delta(j,l) +lambda*ERI_aabb(i,j,k,l)
*Kronecker_delta(j,l) +lambda*ERI_aabb(i,j,k,l)
end do
end do
end do
@ -81,14 +81,15 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
do l=k+1,nO(1)
kl = kl + 1
D_pp(ij,kl) = -(e(i,1) + e(j,1) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ lambda*(ERI_aaaa(i,j,k,l) - ERI_aaaa(i,j,l,k))
D_pp(ij,kl) = -(e(i,1) + e(j,1) - eF)*Kronecker_delta(i,k)&
*Kronecker_delta(j,l) + lambda*(ERI_aaaa(i,j,k,l) &
- ERI_aaaa(i,j,l,k))
end do
end do
end do
end do
end if
end if
if (ispin == 3) then
@ -104,7 +105,8 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
kl = kl + 1
D_pp(ij,kl) = -(e(i,2) + e(j,2) - eF)*Kronecker_delta(i,k) &
*Kronecker_delta(j,l) + lambda*(ERI_bbbb(i,j,k,l) - ERI_bbbb(i,j,l,k))
*Kronecker_delta(j,l) + lambda*(ERI_bbbb(i,j,k,l) &
- ERI_bbbb(i,j,l,k))
end do
end do

53
src/LR/unrestricted_linear_response_pp.f90
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@ -1,6 +1,7 @@
subroutine unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt, &
nHaa,nHab,nHbb,nHt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1,X1,Y1,Omega2,X2,Y2,&
EcRPA)
subroutine unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,&
nPt,nHaa,nHab,nHbb,nHt,lambda,e,ERI_aaaa,&
ERI_aabb,ERI_bbbb,Omega1,X1,Y1,Omega2,X2,Y2,&
EcRPA)
! Compute linear response for unrestricted formalism
@ -56,53 +57,47 @@ EcRPA)
! Memory allocation
allocate(C(nPt,nPt),B(nPt,nHt),D(nHt,nHt),M(nPt+nHt,nPt+nHt),Z(nPt+nHt,nPt+nHt)&
,Omega(nPt+nHt))
!write(*,*) 'Hello'
allocate(C(nPt,nPt),B(nPt,nHt),D(nHt,nHt),M(nPt+nHt,nPt+nHt),Z(nPt+nHt,nPt+nHt),&
Omega(nPt+nHt))
! Build C, B and D matrices for the pp channel
call unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,lambda,&
e,ERI_aaaa,ERI_aabb,ERI_bbbb,C)
call unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,&
lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,C)
call unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,nHaa,&
nHab,nHbb,nHt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,B)
call unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,nHaa,&
nHab,nHbb,nHt,lambda,ERI_aaaa,ERI_aabb,&
ERI_bbbb,B)
!call matout(nPt,nHt,B)
!write(*,*) 'Hello'
call unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,lambda,&
e,ERI_aaaa,ERI_aabb,ERI_bbbb,D)
call unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,&
lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,D)
!call matout(nHt,nHt,D)
!write(*,*) 'Hello'
! Diagonal blocks
M( 1:nPt , 1:nPt) = + C(1:nPt,1:nPt)
M(nPt+1:nPt+nHt,nPt+1:nPt+nHt) = - D(1:nHt,1:nHt)
M( 1:nPt , 1:nPt) = + C(1:nPt,1:nPt)
M(nPt+1:nPt+nHt,nPt+1:nPt+nHt) = - D(1:nHt,1:nHt)
! Off-diagonal blocks
! Off-diagonal blocks
M( 1:nPt ,nPt+1:nHt+nPt) = - B(1:nPt,1:nHt)
M(nPt+1:nHt+nPt, 1:nPt) = + transpose(B(1:nPt,1:nHt))
!call matout(nPt+nHt,nPt+nHt,M)
M( 1:nPt ,nPt+1:nHt+nPt) = - B(1:nPt,1:nHt)
M(nPt+1:nHt+nPt, 1:nPt) = + transpose(B(1:nPt,1:nHt))
! Diagonalize the p-h matrix
if(nHt+nPt > 0) call diagonalize_general_matrix(nHt+nPt,M,Omega,Z)
! Split the various quantities in p-p and h-h parts
! Split the various quantities in p-p and h-h parts
call sort_ppRPA(nHt,nPt,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),&
Y2(:,:))
call sort_ppRPA(nHt,nPt,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),&
Y2(:,:))
! Compute the RPA correlation energy
EcRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nPt,C(:,:)) - trace_matrix(nHt,D(:,:)) )
EcRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nPt,C(:,:)) &
- trace_matrix(nHt,D(:,:)) )
EcRPA1 = +sum(Omega1(:)) - trace_matrix(nPt,C(:,:))
EcRPA2 = -sum(Omega2(:)) - trace_matrix(nHt,D(:,:))
if(abs(EcRPA - EcRPA1) > 1d-6 .or. abs(EcRPA - EcRPA2) > 1d-6) &
print*,'!!! Issue in pp-RPA linear reponse calculation RPA1 != RPA2 !!!'
end subroutine unrestricted_linear_response_pp

64
src/RPA/ppURPA.f90
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@ -57,24 +57,25 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
ispin = 1
!spin-conserved quantities
!Spin-conserved quantities
nPab = nV(1)*nV(2)
nHab = nO(1)*nO(2)
nPab = nV(1)*nV(2)
nHab = nO(1)*nO(2)
nP_sc = nPab
nH_sc = nHab
nP_sc = nPab
nH_sc = nHab
! Memory allocation
allocate(Omega1sc(nP_sc),X1sc(nP_sc,nP_sc),Y1sc(nH_sc,nP_sc), &
Omega2sc(nH_sc),X2sc(nP_sc,nH_sc),Y2sc(nH_sc,nH_sc))
allocate(Omega1sc(nP_sc),X1sc(nP_sc,nP_sc),Y1sc(nH_sc,nP_sc), &
Omega2sc(nH_sc),X2sc(nP_sc,nH_sc),Y2sc(nH_sc,nH_sc))
call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nP_sc,nHaa,nHab,nHbb,nH_sc,1d0, &
e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1sc,X1sc,Y1sc,Omega2sc,X2sc,Y2sc,Ec_ppURPA(ispin))
call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,&
nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,e,ERI_aaaa,& ERI_aabb,ERI_bbbb,Omega1sc,X1sc,Y1sc,&
Omega2sc,X2sc,Y2sc,Ec_ppURPA(ispin))
call print_excitation('pp-RPA (N+2)',5,nP_sc,Omega1sc)
call print_excitation('pp-RPA (N-2)',5,nH_sc,Omega2sc)
call print_excitation('pp-RPA (N+2)',5,nP_sc,Omega1sc)
call print_excitation('pp-RPA (N-2)',5,nH_sc,Omega2sc)
endif
@ -84,39 +85,40 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
ispin = 2
!spin-flip quantities
!Spin-flip quantities
nPaa = nV(1)*(nV(1)-1)/2
nPbb = nV(2)*(nV(2)-1)/2
nPaa = nV(1)*(nV(1)-1)/2
nPbb = nV(2)*(nV(2)-1)/2
nP_sf = nPaa
nP_sf = nPaa
nHaa = nO(1)*(nO(1)-1)/2
nHbb = nO(2)*(nO(2)-1)/2
nHaa = nO(1)*(nO(1)-1)/2
nHbb = nO(2)*(nO(2)-1)/2
nH_sf = nHaa
nH_sf = nHaa
allocate(Omega1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), &
Omega2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf))
allocate(Omega1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), &
Omega2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf))
call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nP_sf, &
nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,Omega2sf,X2sf,Y2sf,&
Ec_ppURPA(ispin))
call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,&
nP_sf,nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,& ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,&
Omega2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
ispin = 3
ispin = 3
nP_sf = nPbb
nH_sf = nHbb
nP_sf = nPbb
nH_sf = nHbb
!allocate(Omega1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), &
! Omega2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf))
call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nP_sf, &
nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,Omega2sf,X2sf,Y2sf,&
Ec_ppURPA(ispin))
call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,&
nP_sf,nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,&
ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,&
Omega2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
call print_excitation('pp-RPA (N+2)',6,nP_sf,Omega1sf)
call print_excitation('pp-RPA (N-2)',6,nH_sf,Omega2sf)
call print_excitation('pp-RPA (N+2)',6,nP_sf,Omega1sf)
call print_excitation('pp-RPA (N-2)',6,nH_sf,Omega2sf)
endif