diff --git a/examples/basis.CN3.aug-cc-pvdz b/examples/basis.CN3.aug-cc-pvdz index 5d320e7..17f8ae8 100644 --- a/examples/basis.CN3.aug-cc-pvdz +++ b/examples/basis.CN3.aug-cc-pvdz @@ -68,20 +68,42 @@ D 1 1 0.8170000 1.0000000 D 1 1 0.2300000 1.0000000 -3 5 -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 +3 9 +S 8 + 1 9046.0000000 0.0007000 + 2 1357.0000000 0.0053890 + 3 309.3000000 0.0274060 + 4 87.7300000 0.1032070 + 5 28.5600000 0.2787230 + 6 10.2100000 0.4485400 + 7 3.8380000 0.2782380 + 8 0.7466000 0.0154400 +S 8 + 1 9046.0000000 -0.0001530 + 2 1357.0000000 -0.0012080 + 3 309.3000000 -0.0059920 + 4 87.7300000 -0.0245440 + 5 28.5600000 -0.0674590 + 6 10.2100000 -0.1580780 + 7 3.8380000 -0.1218310 + 8 0.7466000 0.5490030 S 1 - 1 0.1220000 1.0000000 + 1 0.2248000 1.0000000 S 1 - 1 0.0297400 1.0000000 + 1 0.0612400 1.0000000 +P 3 + 1 13.5500000 0.0399190 + 2 2.9170000 0.2171690 + 3 0.7973000 0.5103190 P 1 - 1 0.7270000 1.0000000 + 1 0.2185000 1.0000000 P 1 - 1 0.1410000 1.0000000 -4 5 + 1 0.0561100 1.0000000 +D 1 + 1 0.8170000 1.0000000 +D 1 + 1 0.2300000 1.0000000 +4 5 S 3 1 13.0100000 0.0196850 2 1.9620000 0.1379770 @@ -146,4 +168,3 @@ P 1 1 0.7270000 1.0000000 P 1 1 0.1410000 1.0000000 - diff --git a/examples/molecule.CN3 b/examples/molecule.CN3 index c238154..2e1fc97 100644 --- a/examples/molecule.CN3 +++ b/examples/molecule.CN3 @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 8 9 9 0 0 + 8 12 12 0 0 # Znuc x y z C 0.00000000 0.00000000 0.80488833 N 0.00000000 2.19423463 -0.33580561 diff --git a/input/basis b/input/basis index 6796e3b..27669ff 100644 --- a/input/basis +++ b/input/basis @@ -1,9 +1,66 @@ -1 3 -S 3 - 1 38.3600000 0.0238090 - 2 5.7700000 0.1548910 - 3 1.2400000 0.4699870 +1 21 +S 10 + 1 54620.0000000 0.0000180 + 2 8180.0000000 0.0001380 + 3 1862.0000000 0.0007230 + 4 527.3000000 0.0030390 + 5 172.0000000 0.0109080 + 6 62.1000000 0.0340350 + 7 24.2100000 0.0911930 + 8 9.9930000 0.1992680 + 9 4.3050000 0.3293550 + 10 1.9210000 0.3404890 +S 10 + 1 54620.0000000 -0.0000030 + 2 8180.0000000 -0.0000250 + 3 1862.0000000 -0.0001310 + 4 527.3000000 -0.0005580 + 5 172.0000000 -0.0019880 + 6 62.1000000 -0.0063700 + 7 24.2100000 -0.0172170 + 8 9.9930000 -0.0408580 + 9 4.3050000 -0.0742370 + 10 1.9210000 -0.1192340 S 1 - 1 0.2976000 1.0000000 + 1 0.8663000 1.0000000 +S 1 + 1 0.2475000 1.0000000 +S 1 + 1 0.1009000 1.0000000 +S 1 + 1 0.0412900 1.0000000 +P 4 + 1 43.7500000 0.0006330 + 2 10.3300000 0.0048080 + 3 3.2260000 0.0205270 + 4 1.1270000 0.0678160 P 1 - 1 1.2750000 1.0000000 + 1 0.4334000 1.0000000 +P 1 + 1 0.1808000 1.0000000 +P 1 + 1 0.0782700 1.0000000 +P 1 + 1 0.0337200 1.0000000 +D 1 + 1 1.6350000 1.0000000 +D 1 + 1 0.7410000 1.0000000 +D 1 + 1 0.3350000 1.0000000 +D 1 + 1 0.1519000 1.0000000 +F 1 + 1 0.6860000 1.0000000 +F 1 + 1 0.4010000 1.0000000 +F 1 + 1 0.2350000 1.0000000 +G 1 + 1 0.6030000 1.0000000 +G 1 + 1 0.3240000 1.0000000 +H 1 + 1 0.5100000 1.0000000 + + diff --git a/input/methods b/input/methods index 63c03d4..8afbf57 100644 --- a/input/methods +++ b/input/methods @@ -7,7 +7,7 @@ # drCCD rCCD lCCD pCCD F F F F # CIS CID CISD - F F F + T F F # RPA RPAx ppRPA F F F # G0F2 evGF2 G0F3 evGF3 diff --git a/input/molecule b/input/molecule index c78e87e..6a6f6d1 100644 --- a/input/molecule +++ b/input/molecule @@ -1,4 +1,4 @@ # nAt nEla nElb nCore nRyd - 1 1 1 0 0 + 1 2 2 0 0 # Znuc x y z - He 0.0 0.0 0.0 + Be 0.0 0.0 0.0 diff --git a/input/molecule.xyz b/input/molecule.xyz index 797b5fc..8023e37 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,3 +1,3 @@ 1 - He 0.0000000000 0.0000000000 0.0000000000 + Be 0.0000000000 0.0000000000 0.0000000000 diff --git a/input/options b/input/options index a419657..51ab7a5 100644 --- a/input/options +++ b/input/options @@ -9,7 +9,7 @@ # GF: maxSCF thresh DIIS n_diis lin renorm 256 0.00001 T 5 T 3 # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta - 256 0.00001 T 5 F F T F F F T 0.0 + 256 0.00001 T 5 F F T F F F T 0.00367493 # ACFDT: AC Kx XBS F F T # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift diff --git a/input/weight b/input/weight index 6796e3b..27669ff 100644 --- a/input/weight +++ b/input/weight @@ -1,9 +1,66 @@ -1 3 -S 3 - 1 38.3600000 0.0238090 - 2 5.7700000 0.1548910 - 3 1.2400000 0.4699870 +1 21 +S 10 + 1 54620.0000000 0.0000180 + 2 8180.0000000 0.0001380 + 3 1862.0000000 0.0007230 + 4 527.3000000 0.0030390 + 5 172.0000000 0.0109080 + 6 62.1000000 0.0340350 + 7 24.2100000 0.0911930 + 8 9.9930000 0.1992680 + 9 4.3050000 0.3293550 + 10 1.9210000 0.3404890 +S 10 + 1 54620.0000000 -0.0000030 + 2 8180.0000000 -0.0000250 + 3 1862.0000000 -0.0001310 + 4 527.3000000 -0.0005580 + 5 172.0000000 -0.0019880 + 6 62.1000000 -0.0063700 + 7 24.2100000 -0.0172170 + 8 9.9930000 -0.0408580 + 9 4.3050000 -0.0742370 + 10 1.9210000 -0.1192340 S 1 - 1 0.2976000 1.0000000 + 1 0.8663000 1.0000000 +S 1 + 1 0.2475000 1.0000000 +S 1 + 1 0.1009000 1.0000000 +S 1 + 1 0.0412900 1.0000000 +P 4 + 1 43.7500000 0.0006330 + 2 10.3300000 0.0048080 + 3 3.2260000 0.0205270 + 4 1.1270000 0.0678160 P 1 - 1 1.2750000 1.0000000 + 1 0.4334000 1.0000000 +P 1 + 1 0.1808000 1.0000000 +P 1 + 1 0.0782700 1.0000000 +P 1 + 1 0.0337200 1.0000000 +D 1 + 1 1.6350000 1.0000000 +D 1 + 1 0.7410000 1.0000000 +D 1 + 1 0.3350000 1.0000000 +D 1 + 1 0.1519000 1.0000000 +F 1 + 1 0.6860000 1.0000000 +F 1 + 1 0.4010000 1.0000000 +F 1 + 1 0.2350000 1.0000000 +G 1 + 1 0.6030000 1.0000000 +G 1 + 1 0.3240000 1.0000000 +H 1 + 1 0.5100000 1.0000000 + + diff --git a/src/QuAcK/Bethe_Salpeter_A_matrix.f90 b/src/QuAcK/Bethe_Salpeter_A_matrix.f90 index 3715424..82f968d 100644 --- a/src/QuAcK/Bethe_Salpeter_A_matrix.f90 +++ b/src/QuAcK/Bethe_Salpeter_A_matrix.f90 @@ -39,7 +39,7 @@ subroutine Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho, chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps enddo - A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,a,j,b) + 4d0*lambda*chi + A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,b,j,a) + 4d0*lambda*chi enddo enddo diff --git a/src/QuAcK/Bethe_Salpeter_A_matrix_dynamic.f90 b/src/QuAcK/Bethe_Salpeter_A_matrix_dynamic.f90 index 26850f8..100d9ea 100644 --- a/src/QuAcK/Bethe_Salpeter_A_matrix_dynamic.f90 +++ b/src/QuAcK/Bethe_Salpeter_A_matrix_dynamic.f90 @@ -58,11 +58,11 @@ subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,Om chi = 0d0 do kc=1,maxS - eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))**2 + eta**2 - chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))/eps + eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2 + chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps - eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(j)))**2 + eta**2 - chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(b) - eGW(j)))/eps + eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2 + chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps enddo diff --git a/src/QuAcK/Bethe_Salpeter_B_matrix.f90 b/src/QuAcK/Bethe_Salpeter_B_matrix.f90 index 07d4e70..c323753 100644 --- a/src/QuAcK/Bethe_Salpeter_B_matrix.f90 +++ b/src/QuAcK/Bethe_Salpeter_B_matrix.f90 @@ -39,7 +39,7 @@ subroutine Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho, chi = chi + rho(i,b,kc)*rho(a,j,kc)*Omega(kc)/eps enddo - B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI(i,a,b,j) + 4d0*lambda*chi + B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI(i,j,b,a) + 4d0*lambda*chi enddo enddo diff --git a/src/QuAcK/Bethe_Salpeter_Z_matrix_dynamic.f90 b/src/QuAcK/Bethe_Salpeter_Z_matrix_dynamic.f90 index 157446f..b770ceb 100644 --- a/src/QuAcK/Bethe_Salpeter_Z_matrix_dynamic.f90 +++ b/src/QuAcK/Bethe_Salpeter_Z_matrix_dynamic.f90 @@ -48,11 +48,11 @@ subroutine Bethe_Salpeter_Z_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,Om chi = 0d0 do kc=1,maxS - eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))**2 + eta**2 - chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))/eps)**2 + eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2 + chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps)**2 - eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(j)))**2 + eta**2 - chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(b) - eGW(j)))/eps)**2 + eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2 + chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps)**2 enddo diff --git a/src/QuAcK/CIS.f90 b/src/QuAcK/CIS.f90 index f3bf07f..a18660f 100644 --- a/src/QuAcK/CIS.f90 +++ b/src/QuAcK/CIS.f90 @@ -52,7 +52,7 @@ subroutine CIS(singlet_manifold,triplet_manifold, & endif call diagonalize_matrix(nS,A,Omega) - call print_excitation('CIS ',ispin,nS,Omega) + call print_excitation('CIS ',ispin,nS,Omega) if(dump_trans) then print*,'Singlet CIS transition vectors' @@ -74,7 +74,7 @@ subroutine CIS(singlet_manifold,triplet_manifold, & endif call diagonalize_matrix(nS,A,Omega) - call print_excitation('CIS ',ispin,nS,Omega) + call print_excitation('CIS ',ispin,nS,Omega) if(dump_trans) then print*,'Triplet CIS transition vectors' diff --git a/src/QuAcK/excitation_density.f90 b/src/QuAcK/excitation_density.f90 index 1aab714..f3d02e4 100644 --- a/src/QuAcK/excitation_density.f90 +++ b/src/QuAcK/excitation_density.f90 @@ -12,7 +12,7 @@ subroutine excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho) ! Local variables - integer :: ia,jb,x,y,j,b + integer :: ia,jb,p,q,j,b ! Output variables @@ -20,18 +20,19 @@ subroutine excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho) rho(:,:,:) = 0d0 - do x=nC+1,nBas-nR - do y=nC+1,nBas-nR + do p=nC+1,nBas-nR + do q=nC+1,nBas-nR do ia=1,nS jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 - rho(x,y,ia) = rho(x,y,ia) + ERI(x,j,y,b)*XpY(ia,jb) + rho(p,q,ia) = rho(p,q,ia) + ERI(p,j,q,b)*XpY(ia,jb) enddo enddo enddo enddo enddo + end subroutine excitation_density