diff --git a/examples/molecule.H2 b/examples/molecule.H2 index 8b4dc85..779d849 100644 --- a/examples/molecule.H2 +++ b/examples/molecule.H2 @@ -2,4 +2,4 @@ 2 1 1 0 0 # Znuc x y z H 0. 0. 0. - H 0. 0. 2.3 + H 0. 0. 1.399 diff --git a/input/basis b/input/basis index 4b80620..81240f5 100644 --- a/input/basis +++ b/input/basis @@ -1,46 +1,58 @@ -1 10 -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 +1 6 +S 8 + 1 6665.0000000 0.0006920 + 2 1000.0000000 0.0053290 + 3 228.0000000 0.0270770 + 4 64.7100000 0.1017180 + 5 21.0600000 0.2747400 + 6 7.4950000 0.4485640 + 7 2.7970000 0.2850740 + 8 0.5215000 0.0152040 +S 8 + 1 6665.0000000 -0.0001460 + 2 1000.0000000 -0.0011540 + 3 228.0000000 -0.0057250 + 4 64.7100000 -0.0233120 + 5 21.0600000 -0.0639550 + 6 7.4950000 -0.1499810 + 7 2.7970000 -0.1272620 + 8 0.5215000 0.5445290 S 1 - 1 0.7977000 1.0000000 -S 1 - 1 0.2581000 1.0000000 -S 1 - 1 0.0898900 1.0000000 + 1 0.1596000 1.0000000 +P 3 + 1 9.4390000 0.0381090 + 2 2.0020000 0.2094800 + 3 0.5456000 0.5085570 P 1 - 1 2.2920000 1.0000000 -P 1 - 1 0.8380000 1.0000000 -P 1 - 1 0.2920000 1.0000000 + 1 0.1517000 1.0000000 D 1 - 1 2.0620000 1.0000000 -D 1 - 1 0.6620000 1.0000000 -F 1 - 1 1.3970000 1.0000000 -2 10 -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 + 1 0.5500000 1.0000000 +2 6 +S 8 + 1 11720.0000000 0.0007100 + 2 1759.0000000 0.0054700 + 3 400.8000000 0.0278370 + 4 113.7000000 0.1048000 + 5 37.0300000 0.2830620 + 6 13.2700000 0.4487190 + 7 5.0250000 0.2709520 + 8 1.0130000 0.0154580 +S 8 + 1 11720.0000000 -0.0001600 + 2 1759.0000000 -0.0012630 + 3 400.8000000 -0.0062670 + 4 113.7000000 -0.0257160 + 5 37.0300000 -0.0709240 + 6 13.2700000 -0.1654110 + 7 5.0250000 -0.1169550 + 8 1.0130000 0.5573680 S 1 - 1 0.7977000 1.0000000 -S 1 - 1 0.2581000 1.0000000 -S 1 - 1 0.0898900 1.0000000 + 1 0.3023000 1.0000000 +P 3 + 1 17.7000000 0.0430180 + 2 3.8540000 0.2289130 + 3 1.0460000 0.5087280 P 1 - 1 2.2920000 1.0000000 -P 1 - 1 0.8380000 1.0000000 -P 1 - 1 0.2920000 1.0000000 + 1 0.2753000 1.0000000 D 1 - 1 2.0620000 1.0000000 -D 1 - 1 0.6620000 1.0000000 -F 1 - 1 1.3970000 1.0000000 + 1 1.1850000 1.0000000 diff --git a/input/molecule b/input/molecule index 8b4dc85..4254094 100644 --- a/input/molecule +++ b/input/molecule @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 1 1 0 0 + 2 7 7 0 0 # Znuc x y z - H 0. 0. 0. - H 0. 0. 2.3 + C 0. 0. 0. + O 0. 0. 2.134 diff --git a/input/molecule.xyz b/input/molecule.xyz index dbee8c5..fc30b09 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,4 +1,4 @@ 2 - H 0.0000000000 0.0000000000 0.0000000000 - H 0.0000000000 0.0000000000 1.2171076727 + C 0.0000000000 0.0000000000 0.0000000000 + O 0.0000000000 0.0000000000 1.1292642494 diff --git a/input/weight b/input/weight index 4b80620..81240f5 100644 --- a/input/weight +++ b/input/weight @@ -1,46 +1,58 @@ -1 10 -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 +1 6 +S 8 + 1 6665.0000000 0.0006920 + 2 1000.0000000 0.0053290 + 3 228.0000000 0.0270770 + 4 64.7100000 0.1017180 + 5 21.0600000 0.2747400 + 6 7.4950000 0.4485640 + 7 2.7970000 0.2850740 + 8 0.5215000 0.0152040 +S 8 + 1 6665.0000000 -0.0001460 + 2 1000.0000000 -0.0011540 + 3 228.0000000 -0.0057250 + 4 64.7100000 -0.0233120 + 5 21.0600000 -0.0639550 + 6 7.4950000 -0.1499810 + 7 2.7970000 -0.1272620 + 8 0.5215000 0.5445290 S 1 - 1 0.7977000 1.0000000 -S 1 - 1 0.2581000 1.0000000 -S 1 - 1 0.0898900 1.0000000 + 1 0.1596000 1.0000000 +P 3 + 1 9.4390000 0.0381090 + 2 2.0020000 0.2094800 + 3 0.5456000 0.5085570 P 1 - 1 2.2920000 1.0000000 -P 1 - 1 0.8380000 1.0000000 -P 1 - 1 0.2920000 1.0000000 + 1 0.1517000 1.0000000 D 1 - 1 2.0620000 1.0000000 -D 1 - 1 0.6620000 1.0000000 -F 1 - 1 1.3970000 1.0000000 -2 10 -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 + 1 0.5500000 1.0000000 +2 6 +S 8 + 1 11720.0000000 0.0007100 + 2 1759.0000000 0.0054700 + 3 400.8000000 0.0278370 + 4 113.7000000 0.1048000 + 5 37.0300000 0.2830620 + 6 13.2700000 0.4487190 + 7 5.0250000 0.2709520 + 8 1.0130000 0.0154580 +S 8 + 1 11720.0000000 -0.0001600 + 2 1759.0000000 -0.0012630 + 3 400.8000000 -0.0062670 + 4 113.7000000 -0.0257160 + 5 37.0300000 -0.0709240 + 6 13.2700000 -0.1654110 + 7 5.0250000 -0.1169550 + 8 1.0130000 0.5573680 S 1 - 1 0.7977000 1.0000000 -S 1 - 1 0.2581000 1.0000000 -S 1 - 1 0.0898900 1.0000000 + 1 0.3023000 1.0000000 +P 3 + 1 17.7000000 0.0430180 + 2 3.8540000 0.2289130 + 3 1.0460000 0.5087280 P 1 - 1 2.2920000 1.0000000 -P 1 - 1 0.8380000 1.0000000 -P 1 - 1 0.2920000 1.0000000 + 1 0.2753000 1.0000000 D 1 - 1 2.0620000 1.0000000 -D 1 - 1 0.6620000 1.0000000 -F 1 - 1 1.3970000 1.0000000 + 1 1.1850000 1.0000000 diff --git a/src/QuAcK/Bethe_Salpeter_A_matrix.f90 b/src/QuAcK/Bethe_Salpeter_A_matrix.f90 index bc0b9d7..8a59ef6 100644 --- a/src/QuAcK/Bethe_Salpeter_A_matrix.f90 +++ b/src/QuAcK/Bethe_Salpeter_A_matrix.f90 @@ -39,7 +39,6 @@ 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,a,j,b) + 4d0*lambda*chi enddo diff --git a/src/QuAcK/Bethe_Salpeter_B_matrix.f90 b/src/QuAcK/Bethe_Salpeter_B_matrix.f90 index 3ecefb6..4de1adf 100644 --- a/src/QuAcK/Bethe_Salpeter_B_matrix.f90 +++ b/src/QuAcK/Bethe_Salpeter_B_matrix.f90 @@ -39,7 +39,6 @@ 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,a,b,j) + 4d0*lambda*chi enddo diff --git a/src/QuAcK/G0W0.f90 b/src/QuAcK/G0W0.f90 index 58f35bb..7074bce 100644 --- a/src/QuAcK/G0W0.f90 +++ b/src/QuAcK/G0W0.f90 @@ -107,9 +107,9 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,singlet_manif ! Find graphical solution of the QP equation -! call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW) + call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW) - eGW(:) = eGWlin(:) +! eGW(:) = eGWlin(:) ! Dump results diff --git a/src/QuAcK/linear_response.f90 b/src/QuAcK/linear_response.f90 index 7a85cc8..bf64262 100644 --- a/src/QuAcK/linear_response.f90 +++ b/src/QuAcK/linear_response.f90 @@ -95,6 +95,4 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A)) -! print*,'EcRPA = ',EcRPA - end subroutine linear_response diff --git a/src/QuAcK/linear_response_A_matrix.f90 b/src/QuAcK/linear_response_A_matrix.f90 index 79272a0..d2a7c9b 100644 --- a/src/QuAcK/linear_response_A_matrix.f90 +++ b/src/QuAcK/linear_response_A_matrix.f90 @@ -47,10 +47,10 @@ subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, jb = jb + 1 A_lr(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) & -! + (1d0 + delta_spin)*lambda*ERI(i,b,a,j) & -! - (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a) - + (1d0 + delta_spin)*lambda*ERI(i,j,a,b) & - - (1d0 - delta_dRPA)*lambda*ERI(i,a,j,b) + + (1d0 + delta_spin)*lambda*ERI(i,b,a,j) & + - (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a) +! + (1d0 + delta_spin)*lambda*ERI(i,j,a,b) & +! - (1d0 - delta_dRPA)*lambda*ERI(i,a,j,b) enddo enddo diff --git a/src/QuAcK/linear_response_B_matrix.f90 b/src/QuAcK/linear_response_B_matrix.f90 index 335ab1f..30e9c2b 100644 --- a/src/QuAcK/linear_response_B_matrix.f90 +++ b/src/QuAcK/linear_response_B_matrix.f90 @@ -44,10 +44,10 @@ subroutine linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B_ do b=nO+1,nBas-nR jb = jb + 1 -! B_lr(ia,jb) = (1d0 + delta_spin)*lambda*ERI(i,j,a,b) & -! - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a) - B_lr(ia,jb) = (1d0 + delta_spin)*lambda*ERI(i,b,a,j) & - - (1d0 - delta_dRPA)*lambda*ERI(i,a,b,j) + B_lr(ia,jb) = (1d0 + delta_spin)*lambda*ERI(i,j,a,b) & + - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a) +! B_lr(ia,jb) = (1d0 + delta_spin)*lambda*ERI(i,b,a,j) & +! - (1d0 - delta_dRPA)*lambda*ERI(i,a,b,j) enddo enddo