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ppURPA updates

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This commit is contained in:
EnzoMonino 2021-12-16 12:28:28 +01:00
parent 5d5824ce14
commit 55187b39c4
9 changed files with 112 additions and 85 deletions
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8
input/methods
View File

@ -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)
@ -9,11 +9,11 @@
# 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
F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW
F F T F F
F F F F F
# G0T0 evGT qsGT
F F F
# MCMP2

4
input/options
View File

@ -1,11 +1,11 @@
# 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
64 0.00001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip
F T T T T
F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.00367493 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2
H 0. 0. 0.
H 0. 0. 1.2
H 0. 0. 0.5

10
src/LR/linear_response_pp.f90
View File

@ -47,7 +47,8 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om
! Memory allocation
allocate(B(nVV,nOO),C(nVV,nVV),D(nOO,nOO),M(nOO+nVV,nOO+nVV),Z(nOO+nVV,nOO+nVV),Omega(nOO+nVV))
write(*,*) 'nOO', nOO
write(*,*) 'nVV', nVV
!-------------------------------------------------!
! Solve the p-p eigenproblem !
!-------------------------------------------------!
@ -62,7 +63,7 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om
call linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C)
call linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D)
!call matout(nVV,nVV,C)
if(TDA) then
X1(:,:) = +C(:,:)
@ -76,7 +77,8 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om
else
call linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B)
!call matout(nVV,nOO,B)
!call matout(nOO,nOO,D)
! Diagonal blocks
M( 1:nVV , 1:nVV) = + C(1:nVV,1:nVV)
@ -86,7 +88,7 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om
M( 1:nVV ,nVV+1:nOO+nVV) = - B(1:nVV,1:nOO)
M(nVV+1:nOO+nVV, 1:nVV) = + transpose(B(1:nVV,1:nOO))
call matout(nOO+nVV,nOO+nVV,M)
! Diagonalize the p-h matrix
if(nOO+nVV > 0) call diagonalize_general_matrix(nOO+nVV,M,Omega,Z)

19
src/LR/unrestricted_linear_response_B_pp.f90
View File

@ -46,21 +46,21 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
! Build B matrix for spin-conserving transitions
!-----------------------------------------------
if(ispin == 1) then
if(ispin == 1) then
! aaaa block
ab = 0
do a=nO(1)+1,nBas-nR(1)
do b=nO(1)+1,nBas-nR(1)
do b=a,nBas-nR(1)
ab = ab + 1
ij = 0
do i=nC(1)+1,nO(1)
do j=nC(1)+1,nO(1)
do j=i+1,nO(1)
ij = ij + 1
B_pp(ab,ij) = lambda*(ERI_aaaa(a,b,i,j) - ERI_aaaa(a,b,j,i))
end do
end do
end do
@ -70,14 +70,14 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
ab = 0
do a=nO(2)+1,nBas-nR(2)
do b=nO(2)+1,nBas-nR(2)
do b=a+1,nBas-nR(2)
ab = ab + 1
ij = 0
do i=nC(2)+1,nO(2)
do j=nC(2)+1,nO(2)
do j=i+1,nO(2)
ij = ij + 1
B_pp(nPaa+nPab+ab,nHaa+nHab+ij) = lambda*(ERI_bbbb(a,b,i,j) - ERI_bbbb(a,b,j,i))
B_pp(nPaa+ab,nHaa+ij) = lambda*(ERI_bbbb(a,b,i,j) - ERI_bbbb(a,b,j,i))
end do
end do
@ -104,7 +104,10 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
do i=nC(1)+1,nO(1)
do j=nC(2)+1,nO(2)
ij = ij + 1
B_pp(nPaa+ab,nHaa+ij) = lambda*ERI_aabb(a,b,i,j)
B_pp(ab,ij) = lambda*ERI_aabb(a,b,i,j)
end do
end do
end do

22
src/LR/unrestricted_linear_response_C_pp.f90
View File

@ -48,16 +48,16 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
ab = 0
do a=nO(1)+1,nBas-nR(1)
do b=nO(1)+1,nBas-nR(1)
do b=a,nBas-nR(1)
ab = ab + 1
cd = 0
do c=nO(1)+1,nBas-nR(1)
do d=nO(1)+1,nBas-nR(1)
do d=c,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)
end do
end do
end do
@ -67,23 +67,23 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
ab = 0
do a=nO(2)+1,nBas-nR(2)
do b=nO(2)+1,nBas-nR(2)
do b=a,nBas-nR(2)
ab = ab + 1
cd = 0
do c=nO(2)+1,nBas-nR(2)
do d=nO(2)+1,nBas-nR(2)
do d=c,nBas-nR(2)
cd = cd + 1
C_pp(nPaa+nPab+ab,nPaa+nPab+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))
end do
C_pp(nPaa+ab,nPaa+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))
!write(*,*) 'nPaa+ab',nPaa+ab
end do
end do
end do
end do
end if
!
!-----------------------------------------------
! Build C matrix for spin-flip transitions
!-----------------------------------------------
@ -102,7 +102,7 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
do c=nO(1)+1,nBas-nR(1)
do d=nO(2)+1,nBas-nR(2)
cd = cd + 1
C_pp(nPaa+ab,nPaa+cd) = (e(a,1) + e(b,2))*Kronecker_delta(a,c) &
C_pp(ab,cd) = (e(a,1) + e(b,2))*Kronecker_delta(a,c) &
*Kronecker_delta(b,c) + lambda*ERI_aabb(a,b,c,d)
end do
end do

12
src/LR/unrestricted_linear_response_D_pp.f90
View File

@ -48,11 +48,11 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
ij = 0
do i=nC(1)+1,nO(1)
do j=nC(1)+1,nO(1)
do j=i+1,nO(1)
ij = ij + 1
kl = 0
do k=nC(1)+1,nO(1)
do l=nC(1)+1,nO(1)
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) &
@ -67,14 +67,14 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
ij = 0
do i=nC(2)+1,nO(2)
do j=nC(2)+1,nO(2)
do j=i+1,nO(2)
ij = ij + 1
kl = 0
do k=nC(2)+1,nO(2)
do l=nC(2)+1,nO(2)
do l=k+1,nO(2)
kl = kl + 1
D_pp(nHaa+nHab+ij,nHaa+nHab+kl) = -(e(i,2) + e(j,2) - eF)*Kronecker_delta(i,k) &
D_pp(nHaa+ij,nHaa+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))
end do
@ -102,7 +102,7 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
do k=nC(1)+1,nO(1)
do l=nC(2)+1,nO(2)
kl = kl + 1
D_pp(nHaa+ij,nHaa+kl) = -(e(i,1) + e(j,2))*Kronecker_delta(i,k)&
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)
end do
end do

39
src/LR/unrestricted_linear_response_pp.f90
View File

@ -1,5 +1,5 @@
subroutine unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt, &
nHaa,nHab,nHbb,nHt,nS_sc,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1,X1,Y1,Omega2,X2,Y2,&
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
@ -23,8 +23,7 @@ EcRPA)
integer,intent(in) :: nHaa
integer,intent(in) :: nHab
integer,intent(in) :: nHbb
integer,intent(in) :: nHt
integer,intent(in) :: nS_sc
integer,intent(in) :: nHt
double precision,intent(in) :: lambda
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
@ -56,20 +55,28 @@ EcRPA)
! Memory allocation
allocate(C(nPt,nPt),B(nPt,nHt),D(nHt,nHt),M(nPt+nHt,nPt+nHt),Z(nPt+nHt,nPt+nHt),&
allocate(C(nPt,nPt),B(nPt,nHt),D(nHt,nHt),M(nPt+nHt,nPt+nHt),Z(nPt+nHt,nPt+nHt),&
Omega(nPt+nHt))
!write(*,*) 'ispin', ispin
!write(*,*) 'nPt', nPt
!write(*,*) 'nHt', 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 matout(nPt,nPt,C)
!write(*,*) 'Hello'
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,&
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)
@ -80,23 +87,27 @@ ERI_aaaa,ERI_aabb,ERI_bbbb,D)
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)
! Diagonalize the p-h matrix
if(nHt+nPt > 0) call diagonalize_general_matrix(nHt+nPt,M,Omega,Z)
! if(nHt+nPt > 0) call diagonalize_general_matrix(nHt+nPt,M,Omega,Z)
! 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(:,:))
! end if Pourquoi ne faut-il pas de end if ici ?
! end if Pourquoi ne faut-il pas de end if ici ?
! Compute the RPA correlation energy
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 !!!'
! 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

81
src/RPA/ppURPA.f90
View File

@ -25,18 +25,17 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
! Local variables
integer :: ispin
integer :: nS
integer :: nPaa,nPbb,nPab,nPt
integer :: nHaa,nHbb,nHab,nHt
double precision,allocatable :: Omega1(:)
double precision,allocatable :: X1(:,:)
double precision,allocatable :: Y1(:,:)
double precision,allocatable :: Omega2(:)
double precision,allocatable :: X2(:,:)
double precision,allocatable :: Y2(:,:)
integer :: ispin
integer :: nPaa,nPbb,nPab,nP_sc,nP_sf
integer :: nHaa,nHbb,nHab,nH_sc,nH_sf
double precision,allocatable :: Omega1sc(:),Omega1sf(:)
double precision,allocatable :: X1sc(:,:),X1sf(:,:)
double precision,allocatable :: Y1sc(:,:),Y1sf(:,:)
double precision,allocatable :: Omega2sc(:),Omega2sf(:)
double precision,allocatable :: X2sc(:,:),X2sf(:,:)
double precision,allocatable :: Y2sc(:,:),Y2sf(:,:)
double precision :: Ec_ppRPA(nspin)
double precision :: Ec_ppURPA(nspin)
double precision :: EcAC(nspin)
! Hello world
@ -49,28 +48,38 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
! Initialization
Ec_ppRPA(:) = 0d0
Ec_ppURPA(:) = 0d0
EcAC(:) = 0d0
! Useful quantities
!spin-conserved quantities
nPaa = nV(1)*(nV(1)-1)/2
nPab = nV(1)*nV(2)
nPbb = nV(2)*nV(2)
nPt = nPaa + nPab + nPbb
nPbb = nV(2)*(nV(2)-1)/2
nP_sc = nPaa + nPbb
nHaa = nO(1)*(nO(1)-1)/2
nHab = nO(1)*nO(2)
nHbb = nO(2)*nO(2)
nHt = nHaa + nHab + nHbb
nHbb = nO(2)*(nO(2)-1)/2
nH_sc = nHaa + nHbb
!spin-flip quantities
nPab = nV(1)*nV(2)
nHab = nO(1)*nO(2)
nP_sf = nPab
nH_sf = nPab
! Memory allocation
allocate(Omega1(nPt),X1(nPt,nPt),Y1(nHt,nPt), &
Omega2(nHt),X2(nPt,nHt),Y2(nHt,nHt))
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(Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
! Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt))
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))
! Spin-conserved manifold
@ -78,11 +87,12 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
ispin = 1
! call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,e,ERI, &
! Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,Ec_ppRPA(ispin))
! call print_excitation('pp-RPA (N+2)',5,nVVs,Omega1s)
! call print_excitation('pp-RPA (N-2)',5,nOOs,Omega2s)
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))
write(*,*) 'Hello!'
call print_excitation('pp-RPA (N+2)',5,nP_sc,Omega1sc)
call print_excitation('pp-RPA (N-2)',5,nH_sc,Omega2sc)
endif
@ -92,20 +102,21 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
ispin = 2
! call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,e,ERI, &
! Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,Ec_ppRPA(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,nVVt,Omega1t)
! call print_excitation('pp-RPA (N-2)',6,nOOt,Omega2t)
call print_excitation('pp-RPA (N+2)',6,nP_sf,Omega1sf)
call print_excitation('pp-RPA (N-2)',6,nH_sf,Omega2sf)
endif
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (spin-conserved) =',Ec_ppRPA(1)
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (spin-flip) =',3d0*Ec_ppRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy =',Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA total energy =',ENuc + EUHF + Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (spin-conserved) =',Ec_ppURPA(1)
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (spin-flip) =',3d0*Ec_ppURPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy =',Ec_ppURPA(1) + 3d0*Ec_ppURPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA total energy =',ENuc + EUHF + Ec_ppURPA(1) + 3d0*Ec_ppURPA(2)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)