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rename files in GT

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This commit is contained in:
Pierre-Francois Loos 2022-01-02 10:25:19 +01:00
commit c7d353de18
8 changed files with 193 additions and 189 deletions
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6
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)
@ -9,13 +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

4
input/options
View File

@ -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
@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 3 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
256 0.00001 T 5 T 0.0 F F F F F T
256 0.00001 T 5 T 0.0 F F F F F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
256 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2
H 0. 0. 0.
H 0. 0. 2.000000
H 0. 0. 1.0

102
src/LR/unrestricted_linear_response_B_pp.f90
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@ -1,5 +1,5 @@
subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,nHaa, &
nHab,nHbb,nHt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,B_pp)
nHab,nHbb,nHt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,B_pp)
! Compute linear response
@ -22,8 +22,7 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
integer,intent(in) :: nHab
integer,intent(in) :: nHbb
integer,intent(in) :: nHt
double precision,intent(in) :: lambda
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: lambda
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
@ -43,56 +42,10 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
eF = 0d0
!-----------------------------------------------
! Build B matrix for spin-conserving transitions
! Build B matrix for spin-conserved transitions
!-----------------------------------------------
if(ispin == 1) then
! aaaa block
ab = 0
do a=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=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
end do
! bbbb block
ab = 0
do a=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=i+1,nO(2)
ij = ij + 1
B_pp(nPaa+ab,nHaa+ij) = lambda*(ERI_bbbb(a,b,i,j) - ERI_bbbb(a,b,j,i))
end do
end do
end do
end do
end if
!-----------------------------------------------
! Build B matrix for spin-flip transitions
!-----------------------------------------------
if(ispin == 2) then
B_pp(:,:) = 0d0
if(ispin == 1) then
! abab block
@ -107,6 +60,52 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
B_pp(ab,ij) = lambda*ERI_aabb(a,b,i,j)
end do
end do
end do
end do
end if
!-----------------------------------------------
! Build B matrix for spin-flip transitions
!-----------------------------------------------
if(ispin == 2) then
! aaaa block
ab = 0
do a=nO(1)+1,nBas-nR(1)
do b=a+1,nBas-nR(1)
ab = ab + 1
ij = 0
do i=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
end do
end if
if (ispin == 3) then
! bbbb block
ab = 0
do a=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=i+1,nO(2)
ij = ij + 1
B_pp(ab,ij) = lambda*(ERI_bbbb(a,b,i,j) - ERI_bbbb(a,b,j,i))
end do
end do
@ -115,5 +114,4 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
end if
end subroutine unrestricted_linear_response_B_pp

104
src/LR/unrestricted_linear_response_C_pp.f90
View File

@ -37,61 +37,12 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
eF = 0d0
!-----------------------------------------------
! Build C matrix for spin-conserving transitions
! Build C matrix for spin-conserved transitions
!-----------------------------------------------
if(ispin == 1) then
! aaaa block
ab = 0
do a=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=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
end do
! bbbb block
ab = 0
do a=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=c,nBas-nR(2)
cd = cd + 1
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
!-----------------------------------------------
if(ispin == 2) then
C_pp(:,:) = 0d0
! abab block
ab = 0
@ -102,8 +53,8 @@ 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(ab,cd) = (e(a,1) + e(b,2))*Kronecker_delta(a,c) &
*Kronecker_delta(b,c) + lambda*ERI_aabb(a,b,c,d)
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)
end do
end do
end do
@ -111,5 +62,54 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
end if
!-----------------------------------------------
! Build C matrix for spin-flip transitions
!-----------------------------------------------
if(ispin == 2) then
! aaaa block
ab = 0
do a=nO(1)+1,nBas-nR(1)
do b=a+1,nBas-nR(1)
ab = ab + 1
cd = 0
do c=nO(1)+1,nBas-nR(1)
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)
end do
end do
end do
end do
end if
if (ispin == 3) then
! bbbb block
ab = 0
do a=nO(2)+1,nBas-nR(2)
do b=a+1,nBas-nR(2)
ab = ab + 1
cd = 0
do c=nO(2)+1,nBas-nR(2)
do d=c+1,nBas-nR(2)
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))
end do
end do
end do
end do
end if
end subroutine unrestricted_linear_response_C_pp

61
src/LR/unrestricted_linear_response_D_pp.f90
View File

@ -39,11 +39,37 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
eF = 0d0
!-----------------------------------------------
! Build D matrix for spin-conserving transitions
! Build D matrix for spin-conserved transitions
!-----------------------------------------------
if(ispin == 1) then
! abab block
ij = 0
do i=nC(1)+1,nO(1)
do j=nC(2)+1,nO(2)
ij = ij + 1
kl = 0
do k=nC(1)+1,nO(1)
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)
end do
end do
end do
end do
end if
!-----------------------------------------------
! Build D matrix for spin-flip transitions
!-----------------------------------------------
if(ispin == 2) then
! aaaa block
ij = 0
@ -62,6 +88,9 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
end do
end do
end do
end if
if (ispin == 3) then
! bbbb block
@ -74,7 +103,7 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
do l=k+1,nO(2)
kl = kl + 1
D_pp(nHaa+ij,nHaa+kl) = -(e(i,2) + e(j,2) - eF)*Kronecker_delta(i,k) &
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))
end do
@ -84,32 +113,4 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
end if
!-----------------------------------------------
! Build D matrix for spin-flip transitions
!-----------------------------------------------
if(ispin == 2) then
D_pp(:,:) = 0d0
! abab block
ij = 0
do i=nC(1)+1,nO(1)
do j=nC(2)+1,nO(2)
ij = ij + 1
kl = 0
do k=nC(1)+1,nO(1)
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)
end do
end do
end do
end do
end if
end subroutine unrestricted_linear_response_D_pp

31
src/LR/unrestricted_linear_response_pp.f90
View File

@ -55,25 +55,22 @@ 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(*,*) 'ispin', ispin
!write(*,*) 'nPt', nPt
!write(*,*) 'nHt', 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(*,*) 'Hello'
! 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)
e,ERI_aaaa,ERI_aabb,ERI_bbbb,D)
!call matout(nHt,nHt,D)
!write(*,*) 'Hello'
@ -91,22 +88,20 @@ ERI_aaaa,ERI_aabb,ERI_bbbb,D)
! 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(:,:))
! end if Pourquoi ne faut-il pas de end if ici ?
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(:,:)) )
! 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 !!!'

72
src/RPA/ppURPA.f90
View File

@ -51,46 +51,29 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
Ec_ppURPA(:) = 0d0
EcAC(:) = 0d0
! Useful quantities
!spin-conserved quantities
nPaa = nV(1)*(nV(1)-1)/2
nPbb = nV(2)*(nV(2)-1)/2
nP_sc = nPaa + nPbb
nHaa = nO(1)*(nO(1)-1)/2
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(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(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
if(spin_conserved) then
ispin = 1
!spin-conserved quantities
nPab = nV(1)*nV(2)
nHab = nO(1)*nO(2)
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))
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)
@ -102,6 +85,33 @@ write(*,*) 'Hello!'
ispin = 2
!spin-flip quantities
nPaa = nV(1)*(nV(1)-1)/2
nPbb = nV(2)*(nV(2)-1)/2
nP_sf = nPaa
nHaa = nO(1)*(nO(1)-1)/2
nHbb = nO(2)*(nO(2)-1)/2
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))
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
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))