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udapted qsRGF2, qsRGTeh, qsRGTpp and qsRGW pour nOrb

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Abdallah Ammar 2024-09-01 15:29:33 +02:00
parent 4d8adcd6a2
commit 9d2a6eee0b
4 changed files with 64 additions and 17 deletions
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20
src/GF/qsRGF2.f90
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@ -188,6 +188,10 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
! Solve the quasi-particle equation ! Solve the quasi-particle equation
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:) F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
if(nBas .ne. nOrb) then
call AOtoMO(nBas, nOrb, c(1,1), F(1,1), Fp(1,1))
call MOtoAO(nBas, nOrb, S(1,1), c(1,1), Fp(1,1), F(1,1))
endif
! Compute commutator and convergence criteria ! Compute commutator and convergence criteria
@ -204,10 +208,18 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
! Diagonalize Hamiltonian in AO basis ! Diagonalize Hamiltonian in AO basis
Fp = matmul(transpose(X), matmul(F, X)) if(nBas .eq. nOrb) then
cp(:,:) = Fp(:,:) Fp = matmul(transpose(X), matmul(F, X))
call diagonalize_matrix(nOrb, cp, eGF) cp(:,:) = Fp(:,:)
c = matmul(X, cp) call diagonalize_matrix(nOrb, cp, eGF)
c = matmul(X, cp)
else
Fp = matmul(transpose(c), matmul(F, c))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nOrb, cp, eGF)
c = matmul(c, cp)
endif
! Compute new density matrix in the AO basis ! Compute new density matrix in the AO basis

19
src/GT/qsRGTeh.f90
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@ -221,6 +221,10 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! Solve the quasi-particle equation ! Solve the quasi-particle equation
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + Sigp(:,:) F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + Sigp(:,:)
if(nBas .ne. nOrb) then
call AOtoMO(nBas, nOrb, c(1,1), F(1,1), Fp(1,1))
call MOtoAO(nBas, nOrb, S(1,1), c(1,1), Fp(1,1), F(1,1))
endif
! Compute commutator and convergence criteria ! Compute commutator and convergence criteria
@ -237,10 +241,17 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! Diagonalize Hamiltonian in AO basis ! Diagonalize Hamiltonian in AO basis
Fp = matmul(transpose(X),matmul(F,X)) if(nBas .eq. nOrb) then
cp(:,:) = Fp(:,:) Fp = matmul(transpose(X), matmul(F, X))
call diagonalize_matrix(nOrb, cp, eGT) cp(:,:) = Fp(:,:)
c = matmul(X,cp) call diagonalize_matrix(nOrb, cp, eGT)
c = matmul(X, cp)
else
Fp = matmul(transpose(c), matmul(F, c))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nOrb, cp, eGT)
c = matmul(c, cp)
endif
! Compute new density matrix in the AO basis ! Compute new density matrix in the AO basis

19
src/GT/qsRGTpp.f90
View File

@ -258,6 +258,10 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! Solve the quasi-particle equation ! Solve the quasi-particle equation
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + Sigp(:,:) F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + Sigp(:,:)
if(nBas .ne. nOrb) then
call AOtoMO(nBas, nOrb, c(1,1), F(1,1), Fp(1,1))
call MOtoAO(nBas, nOrb, S(1,1), c(1,1), Fp(1,1), F(1,1))
endif
! Compute commutator and convergence criteria ! Compute commutator and convergence criteria
@ -274,10 +278,17 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! Diagonalize Hamiltonian in AO basis ! Diagonalize Hamiltonian in AO basis
Fp = matmul(transpose(X), matmul(F, X)) if(nBas .eq. nOrb) then
cp(:,:) = Fp(:,:) Fp = matmul(transpose(X), matmul(F, X))
call diagonalize_matrix(nOrb, cp, eGT) cp(:,:) = Fp(:,:)
c = matmul(X, cp) call diagonalize_matrix(nOrb, cp, eGT)
c = matmul(X, cp)
else
Fp = matmul(transpose(c), matmul(F, c))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nOrb, cp, eGT)
c = matmul(c, cp)
endif
! Compute new density matrix in the AO basis ! Compute new density matrix in the AO basis

23
src/GW/qsRGW.f90
View File

@ -221,10 +221,14 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
! Solve the quasi-particle equation ! Solve the quasi-particle equation
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:) F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
if(nBas .ne. nOrb) then
call AOtoMO(nBas, nOrb, c(1,1), F(1,1), Fp(1,1))
call MOtoAO(nBas, nOrb, S(1,1), c(1,1), Fp(1,1), F(1,1))
endif
! Compute commutator and convergence criteria ! Compute commutator and convergence criteria
err = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F) err = matmul(F, matmul(P, S)) - matmul(matmul(S, P), F)
if(nSCF > 1) Conv = maxval(abs(err)) if(nSCF > 1) Conv = maxval(abs(err))
@ -259,10 +263,19 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
! Diagonalize Hamiltonian in AO basis ! Diagonalize Hamiltonian in AO basis
Fp = matmul(transpose(X), matmul(F, X)) if(nBas .eq. nOrb) then
cp(:,:) = Fp(:,:) Fp = matmul(transpose(X), matmul(F, X))
call diagonalize_matrix(nOrb, cp, eGW) cp(:,:) = Fp(:,:)
c = matmul(X, cp) call diagonalize_matrix(nOrb, cp, eGW)
c = matmul(X, cp)
else
Fp = matmul(transpose(c), matmul(F, c))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nOrb, cp, eGW)
c = matmul(c, cp)
endif
call AOtoMO(nBas, nOrb, c, SigCp, SigC) call AOtoMO(nBas, nOrb, c, SigCp, SigC)
! Density matrix ! Density matrix