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clean up ACFDT

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This commit is contained in:
Pierre-Francois Loos 2020-03-13 10:25:20 +01:00
parent 150b669953
commit 6b7ebf8158
9 changed files with 44 additions and 124 deletions
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2
examples/molecule.H2
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@ -2,4 +2,4 @@
2 1 1 0 0 2 1 1 0 0
# Znuc x y z # Znuc x y z
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 1.399 H 0. 0. 2.3

68
input/basis
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@ -1,58 +1,18 @@
1 6 1 3
S 8 S 3
1 6665.0000000 0.0006920 1 13.0100000 0.0196850
2 1000.0000000 0.0053290 2 1.9620000 0.1379770
3 228.0000000 0.0270770 3 0.4446000 0.4781480
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 S 1
1 0.1596000 1.0000000 1 0.1220000 1.0000000
P 3
1 9.4390000 0.0381090
2 2.0020000 0.2094800
3 0.5456000 0.5085570
P 1 P 1
1 0.1517000 1.0000000 1 0.7270000 1.0000000
D 1 2 3
1 0.5500000 1.0000000 S 3
2 6 1 13.0100000 0.0196850
S 8 2 1.9620000 0.1379770
1 11720.0000000 0.0007100 3 0.4446000 0.4781480
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 S 1
1 0.3023000 1.0000000 1 0.1220000 1.0000000
P 3
1 17.7000000 0.0430180
2 3.8540000 0.2289130
3 1.0460000 0.5087280
P 1 P 1
1 0.2753000 1.0000000 1 0.7270000 1.0000000
D 1
1 1.1850000 1.0000000

6
input/molecule
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@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
2 7 7 0 0 2 1 1 0 0
# Znuc x y z # Znuc x y z
C 0. 0. 0. H 0. 0. 0.
O 0. 0. 2.134 H 0. 0. 2.3

4
input/molecule.xyz
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@ -1,4 +1,4 @@
2 2
C 0.0000000000 0.0000000000 0.0000000000 H 0.0000000000 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 1.1292642494 H 0.0000000000 0.0000000000 1.2171076727

68
input/weight
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@ -1,58 +1,18 @@
1 6 1 3
S 8 S 3
1 6665.0000000 0.0006920 1 13.0100000 0.0196850
2 1000.0000000 0.0053290 2 1.9620000 0.1379770
3 228.0000000 0.0270770 3 0.4446000 0.4781480
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 S 1
1 0.1596000 1.0000000 1 0.1220000 1.0000000
P 3
1 9.4390000 0.0381090
2 2.0020000 0.2094800
3 0.5456000 0.5085570
P 1 P 1
1 0.1517000 1.0000000 1 0.7270000 1.0000000
D 1 2 3
1 0.5500000 1.0000000 S 3
2 6 1 13.0100000 0.0196850
S 8 2 1.9620000 0.1379770
1 11720.0000000 0.0007100 3 0.4446000 0.4781480
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 S 1
1 0.3023000 1.0000000 1 0.1220000 1.0000000
P 3
1 17.7000000 0.0430180
2 3.8540000 0.2289130
3 1.0460000 0.5087280
P 1 P 1
1 0.2753000 1.0000000 1 0.7270000 1.0000000
D 1
1 1.1850000 1.0000000

2
scan_H2.sh
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@ -1,7 +1,7 @@
#! /bin/bash #! /bin/bash
MOL="H2" MOL="H2"
BASIS="cc-pvqz" BASIS="cc-pvdz"
R_START=1.0 R_START=1.0
R_END=2.4 R_END=2.4
DR=0.1 DR=0.1

4
scan_LiH.sh
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@ -2,8 +2,8 @@
MOL="LiH" MOL="LiH"
BASIS="cc-pvqz" BASIS="cc-pvqz"
R_START=3.016 R_START=2.5
R_END=3.018 R_END=3.5
DR=0.001 DR=0.001
for R in $(seq $R_START $DR $R_END) for R in $(seq $R_START $DR $R_END)

8
src/QuAcK/ACFDT.f90
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@ -1,5 +1,5 @@
subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_manifold,eta, & 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 ! 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 double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS 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) :: e(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,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 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)) rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,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 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)) rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))

6
src/QuAcK/G0W0.f90
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@ -107,13 +107,13 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,singlet_manif
! Find graphical solution of the QP equation ! 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 ! 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) call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA(ispin),EcGM)
! Compute the RPA correlation energy ! Compute the RPA correlation energy