diff --git a/examples/molecule.H2 b/examples/molecule.H2 index 779d849..8b4dc85 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. 1.399 + H 0. 0. 2.3 diff --git a/input/basis b/input/basis index 81240f5..fb05e68 100644 --- a/input/basis +++ b/input/basis @@ -1,58 +1,18 @@ -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 +1 3 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 S 1 - 1 0.1596000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 + 1 0.1220000 1.0000000 P 1 - 1 0.1517000 1.0000000 -D 1 - 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 + 1 0.7270000 1.0000000 +2 3 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 S 1 - 1 0.3023000 1.0000000 -P 3 - 1 17.7000000 0.0430180 - 2 3.8540000 0.2289130 - 3 1.0460000 0.5087280 + 1 0.1220000 1.0000000 P 1 - 1 0.2753000 1.0000000 -D 1 - 1 1.1850000 1.0000000 + 1 0.7270000 1.0000000 diff --git a/input/molecule b/input/molecule index 4254094..8b4dc85 100644 --- a/input/molecule +++ b/input/molecule @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 7 7 0 0 + 2 1 1 0 0 # Znuc x y z - C 0. 0. 0. - O 0. 0. 2.134 + H 0. 0. 0. + H 0. 0. 2.3 diff --git a/input/molecule.xyz b/input/molecule.xyz index fc30b09..dbee8c5 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,4 +1,4 @@ 2 - C 0.0000000000 0.0000000000 0.0000000000 - O 0.0000000000 0.0000000000 1.1292642494 + H 0.0000000000 0.0000000000 0.0000000000 + H 0.0000000000 0.0000000000 1.2171076727 diff --git a/input/weight b/input/weight index 81240f5..fb05e68 100644 --- a/input/weight +++ b/input/weight @@ -1,58 +1,18 @@ -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 +1 3 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 S 1 - 1 0.1596000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 + 1 0.1220000 1.0000000 P 1 - 1 0.1517000 1.0000000 -D 1 - 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 + 1 0.7270000 1.0000000 +2 3 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 S 1 - 1 0.3023000 1.0000000 -P 3 - 1 17.7000000 0.0430180 - 2 3.8540000 0.2289130 - 3 1.0460000 0.5087280 + 1 0.1220000 1.0000000 P 1 - 1 0.2753000 1.0000000 -D 1 - 1 1.1850000 1.0000000 + 1 0.7270000 1.0000000 diff --git a/scan_H2.sh b/scan_H2.sh index 2b7a66a..0d4103a 100755 --- a/scan_H2.sh +++ b/scan_H2.sh @@ -1,7 +1,7 @@ #! /bin/bash MOL="H2" -BASIS="cc-pvqz" +BASIS="cc-pvdz" R_START=1.0 R_END=2.4 DR=0.1 diff --git a/scan_LiH.sh b/scan_LiH.sh index 86564fa..08c3478 100755 --- a/scan_LiH.sh +++ b/scan_LiH.sh @@ -2,8 +2,8 @@ MOL="LiH" BASIS="cc-pvqz" -R_START=3.016 -R_END=3.018 +R_START=2.5 +R_END=3.5 DR=0.001 for R in $(seq $R_START $DR $R_END) diff --git a/src/QuAcK/ACFDT.f90 b/src/QuAcK/ACFDT.f90 index 1e457bc..5c6854c 100644 --- a/src/QuAcK/ACFDT.f90 +++ b/src/QuAcK/ACFDT.f90 @@ -1,5 +1,5 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_manifold,eta, & - nBas,nC,nO,nV,nR,nS,ERI,eHF,e,Omega,XpY,XmY,rho,EcAC) + nBas,nC,nO,nV,nR,nS,ERI,eW,e,Omega,XpY,XmY,rho,EcAC) ! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem @@ -19,7 +19,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man double precision,intent(in) :: eta integer,intent(in) :: nBas,nC,nO,nV,nR,nS - double precision,intent(in) :: eHF(nBas) + double precision,intent(in) :: eW(nBas) double precision,intent(in) :: e(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) @@ -77,7 +77,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man if(doXBS) then - call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI, & + call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, & rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin)) @@ -123,7 +123,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man if(doXBS) then - call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI, & + call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, & rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin)) diff --git a/src/QuAcK/G0W0.f90 b/src/QuAcK/G0W0.f90 index 7074bce..64134ca 100644 --- a/src/QuAcK/G0W0.f90 +++ b/src/QuAcK/G0W0.f90 @@ -107,13 +107,13 @@ 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 - call print_excitation('RPA ',ispin,nS,Omega(:,ispin)) +! call print_excitation('RPA ',ispin,nS,Omega(:,ispin)) call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA(ispin),EcGM) ! Compute the RPA correlation energy