diff --git a/input/methods b/input/methods index 13ed09a..6bac133 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - T F F T + T F F F # MP2* MP3 MP2-F12 F F F # CCD DCD CCSD CCSD(T) @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* - F F F + T F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/input/options b/input/options index 7bf0757..b6d75f6 100644 --- a/input/options +++ b/input/options @@ -5,14 +5,14 @@ # CC: maxSCF thresh DIIS n_diis 64 0.00001 T 5 # spin: TDA singlet triplet spin_conserved spin_flip - T T T T T + F T T T T # GF: maxSCF thresh DIIS n_diis lin eta renorm 256 0.00001 T 5 T 0.0 3 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 - 256 0.0000001 T 5 T 0.0 F F F F F + 256 0.00001 T 5 T 0.0 F F F F F # ACFDT: AC Kx XBS F T T # BSE: BSE dBSE dTDA evDyn - F F T F + T F T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/mol/ethylene.xyz b/mol/ethylene.xyz index aab62c8..aeb24b4 100644 --- a/mol/ethylene.xyz +++ b/mol/ethylene.xyz @@ -1,8 +1,8 @@ 6 -Ethylene,^1A_g,CC3,aug-cc-pVTZ + C 0.00000000 0.66690396 0.00000000 C 0.00000000 -0.66690396 0.00000000 H 0.00000000 1.22952195 0.92229064 H 0.00000000 -1.22952195 0.92229064 H 0.00000000 1.22952195 -0.92229064 -H 0.00000000 -1.22952195 -0.92229064 \ No newline at end of file +H 0.00000000 -1.22952195 -0.92229064 diff --git a/mol/h2.xyz b/mol/h2.xyz index 82998e1..4185b54 100644 --- a/mol/h2.xyz +++ b/mol/h2.xyz @@ -1,4 +1,4 @@ 2 H 0.0 0.0 0.0 -H 0.0 0.0 100. +H 0.0 0.0 0.740848 diff --git a/src/GF/qsGF2.f90 b/src/GF/qsGF2.f90 index b4b385b..db8e50d 100644 --- a/src/GF/qsGF2.f90 +++ b/src/GF/qsGF2.f90 @@ -118,6 +118,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet, c(:,:) = cHF(:,:) F_diis(:,:) = 0d0 error_diis(:,:) = 0d0 + rcond = 1d0 !------------------------------------------------------------------------ ! Main loop @@ -177,15 +178,15 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet, c = matmul(X,cp) SigCp = matmul(transpose(c),matmul(SigCp,c)) + ! Compute new density matrix in the AO basis + + P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO))) + ! Save quasiparticles energy for next cycle Conv = maxval(abs(eGF2 - eOld)) eOld(:) = eGF2(:) - ! Compute new density matrix in the AO basis - - P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO))) - !------------------------------------------------------------------------ ! Compute total energy !------------------------------------------------------------------------ diff --git a/src/GF/qsUGF2.f90 b/src/GF/qsUGF2.f90 index 9c05f6a..3295f6f 100644 --- a/src/GF/qsUGF2.f90 +++ b/src/GF/qsUGF2.f90 @@ -134,6 +134,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved, c(:,:,:) = cHF(:,:,:) F_diis(:,:,:) = 0d0 error_diis(:,:,:) = 0d0 + rcond = 1d0 !------------------------------------------------------------------------ ! Main loop diff --git a/src/MBPT/qsGW.f90 b/src/MBPT/qsGW.f90 index 5d54f93..60f2d09 100644 --- a/src/MBPT/qsGW.f90 +++ b/src/MBPT/qsGW.f90 @@ -155,6 +155,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE c(:,:) = cHF(:,:) F_diis(:,:) = 0d0 error_diis(:,:) = 0d0 + rcond = 1d0 !------------------------------------------------------------------------ ! Main loop @@ -236,15 +237,15 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE c = matmul(X,cp) SigCp = matmul(transpose(c),matmul(SigCp,c)) + ! Compute new density matrix in the AO basis + + P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO))) + ! Save quasiparticles energy for next cycle Conv = maxval(abs(eGW - eOld)) eOld(:) = eGW(:) - ! Compute new density matrix in the AO basis - - P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO))) - !------------------------------------------------------------------------ ! Compute total energy !------------------------------------------------------------------------ diff --git a/src/MBPT/qsUGW.f90 b/src/MBPT/qsUGW.f90 index ec24b26..0718811 100644 --- a/src/MBPT/qsUGW.f90 +++ b/src/MBPT/qsUGW.f90 @@ -173,6 +173,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS c(:,:,:) = cHF(:,:,:) F_diis(:,:,:) = 0d0 error_diis(:,:,:) = 0d0 + rcond = 1d0 !------------------------------------------------------------------------ ! Main loop diff --git a/src/utils/wrap_lapack.f90 b/src/utils/wrap_lapack.f90 index 2a38dfa..54d6cd0 100644 --- a/src/utils/wrap_lapack.f90 +++ b/src/utils/wrap_lapack.f90 @@ -153,7 +153,7 @@ subroutine linear_solve(N,A,b,x,rcond) implicit none integer,intent(in) :: N - double precision,intent(in) :: A(N,N),b(N),rcond + double precision,intent(out) :: A(N,N),b(N),rcond double precision,intent(out) :: x(N) integer :: info,lwork