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RPAx

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This commit is contained in:
Pierre-Francois Loos 2020-01-28 09:00:11 +01:00
parent 395da84680
commit af17fb153f
12 changed files with 321 additions and 148 deletions
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2
examples/molecule.HCl
View File

@ -2,4 +2,4 @@
2 9 9 0 0
# Znuc x y z
H 0. 0. 0.
Cl 0. 0. 2.42
Cl 0. 0. 2.41

2
examples/molecule.LiH
View File

@ -2,4 +2,4 @@
2 2 2 0 0
# Znuc x y z
Li 0. 0. 0.
H 0. 0. 3.01
H 0. 0. 3

2
examples/molecule.N2
View File

@ -2,4 +2,4 @@
2 7 7 0 0
# Znuc x y z
N 0. 0. 0.
N 0. 0. 3.4
N 0. 0. 2.07

142
input/basis
View File

@ -1,64 +1,88 @@
1 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 2.248000E-01 1.000000E+00
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
P 1
1 2.185000E-01 1.000000E+00
D 1
1 8.170000E-01 1.0000000
2 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
1 0.3258000 1.0000000
S 1
1 2.248000E-01 1.000000E+00
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
1 0.1027000 1.0000000
P 1
1 2.185000E-01 1.000000E+00
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 8.170000E-01 1.0000000
1 1.0570000 1.0000000
2 12
S 13
1 456100.0000000 0.492970E-04
2 68330.0000000 0.383029E-03
3 15550.0000000 0.200854E-02
4 4405.0000000 0.838558E-02
5 1439.0000000 0.294703E-01
6 520.4000000 0.878325E-01
7 203.1000000 0.211473E+00
8 83.9600000 0.365364E+00
9 36.2000000 0.340884E+00
10 15.8300000 0.102133E+00
11 6.3340000 0.311675E-02
12 2.6940000 0.105751E-02
13 0.4313000 0.156136E-03
S 13
1 456100.0000000 -0.138304E-04
2 68330.0000000 -0.107279E-03
3 15550.0000000 -0.565083E-03
4 4405.0000000 -0.236135E-02
5 1439.0000000 -0.845886E-02
6 520.4000000 -0.259638E-01
7 203.1000000 -0.686362E-01
8 83.9600000 -0.141874E+00
9 36.2000000 -0.199319E+00
10 15.8300000 -0.195662E-01
11 6.3340000 0.499741E+00
12 2.6940000 0.563736E+00
13 0.4313000 -0.835091E-02
S 13
1 456100.0000000 0.418546E-05
2 68330.0000000 0.324395E-04
3 15550.0000000 0.171105E-03
4 4405.0000000 0.714176E-03
5 1439.0000000 0.256705E-02
6 520.4000000 0.788552E-02
7 203.1000000 0.210867E-01
8 83.9600000 0.442264E-01
9 36.2000000 0.651670E-01
10 15.8300000 0.603012E-02
11 6.3340000 -0.206495E+00
12 2.6940000 -0.405871E+00
13 0.4313000 0.725661E+00
S 1
1 0.9768000 1.0000000
S 1
1 0.1625000 1.0000000
P 7
1 663.3000000 0.240448E-02
2 156.8000000 0.192148E-01
3 49.9800000 0.885097E-01
4 18.4200000 0.256020E+00
5 7.2400000 0.436927E+00
6 2.9220000 0.350334E+00
7 0.3818000 -0.458423E-02
P 7
1 663.3000000 -0.652145E-03
2 156.8000000 -0.519445E-02
3 49.9800000 -0.246938E-01
4 18.4200000 -0.728167E-01
5 7.2400000 -0.134030E+00
6 2.9220000 -0.947742E-01
7 0.3818000 0.564667E+00
P 1
1 1.0220000 1.0000000
P 1
1 0.1301000 1.0000000
D 1
1 1.0460000 1.0000000
D 1
1 0.3440000 1.0000000
F 1
1 0.7060000 1.0000000

6
input/molecule
View File

@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd
2 7 7 0 0
2 9 9 0 0
# Znuc x y z
N 0. 0. 0.
N 0. 0. 3.4
H 0. 0. 0.
Cl 0. 0. 2.41

4
input/molecule.xyz
View File

@ -1,4 +1,4 @@
2
N 0.0000000000 0.0000000000 0.0000000000
N 0.0000000000 0.0000000000 1.7992026466
H 0.0000000000 0.0000000000 0.0000000000
Cl 0.0000000000 0.0000000000 1.2753171701

142
input/weight
View File

@ -1,64 +1,88 @@
1 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 2.248000E-01 1.000000E+00
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
P 1
1 2.185000E-01 1.000000E+00
D 1
1 8.170000E-01 1.0000000
2 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
1 0.3258000 1.0000000
S 1
1 2.248000E-01 1.000000E+00
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
1 0.1027000 1.0000000
P 1
1 2.185000E-01 1.000000E+00
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 8.170000E-01 1.0000000
1 1.0570000 1.0000000
2 12
S 13
1 456100.0000000 0.492970E-04
2 68330.0000000 0.383029E-03
3 15550.0000000 0.200854E-02
4 4405.0000000 0.838558E-02
5 1439.0000000 0.294703E-01
6 520.4000000 0.878325E-01
7 203.1000000 0.211473E+00
8 83.9600000 0.365364E+00
9 36.2000000 0.340884E+00
10 15.8300000 0.102133E+00
11 6.3340000 0.311675E-02
12 2.6940000 0.105751E-02
13 0.4313000 0.156136E-03
S 13
1 456100.0000000 -0.138304E-04
2 68330.0000000 -0.107279E-03
3 15550.0000000 -0.565083E-03
4 4405.0000000 -0.236135E-02
5 1439.0000000 -0.845886E-02
6 520.4000000 -0.259638E-01
7 203.1000000 -0.686362E-01
8 83.9600000 -0.141874E+00
9 36.2000000 -0.199319E+00
10 15.8300000 -0.195662E-01
11 6.3340000 0.499741E+00
12 2.6940000 0.563736E+00
13 0.4313000 -0.835091E-02
S 13
1 456100.0000000 0.418546E-05
2 68330.0000000 0.324395E-04
3 15550.0000000 0.171105E-03
4 4405.0000000 0.714176E-03
5 1439.0000000 0.256705E-02
6 520.4000000 0.788552E-02
7 203.1000000 0.210867E-01
8 83.9600000 0.442264E-01
9 36.2000000 0.651670E-01
10 15.8300000 0.603012E-02
11 6.3340000 -0.206495E+00
12 2.6940000 -0.405871E+00
13 0.4313000 0.725661E+00
S 1
1 0.9768000 1.0000000
S 1
1 0.1625000 1.0000000
P 7
1 663.3000000 0.240448E-02
2 156.8000000 0.192148E-01
3 49.9800000 0.885097E-01
4 18.4200000 0.256020E+00
5 7.2400000 0.436927E+00
6 2.9220000 0.350334E+00
7 0.3818000 -0.458423E-02
P 7
1 663.3000000 -0.652145E-03
2 156.8000000 -0.519445E-02
3 49.9800000 -0.246938E-01
4 18.4200000 -0.728167E-01
5 7.2400000 -0.134030E+00
6 2.9220000 -0.947742E-01
7 0.3818000 0.564667E+00
P 1
1 1.0220000 1.0000000
P 1
1 0.1301000 1.0000000
D 1
1 1.0460000 1.0000000
D 1
1 0.3440000 1.0000000
F 1
1 0.7060000 1.0000000

6
scan_LiF.sh
View File

@ -1,9 +1,9 @@
#! /bin/bash
MOL="LiF"
BASIS="cc-pvdz"
R_START=3.001
R_END=3.003
BASIS="cc-pvtz"
R_START=3.980
R_END=2.990
DR=0.001
for R in $(seq $R_START $DR $R_END)

4
scan_LiH.sh
View File

@ -2,8 +2,8 @@
MOL="LiH"
BASIS="cc-pvqz"
R_START=3.010
R_END=3.020
R_START=2.990
R_END=3.000
DR=0.001
for R in $(seq $R_START $DR $R_END)

8
scan_N2.sh
View File

@ -1,10 +1,10 @@
#! /bin/bash
MOL="N2"
BASIS="cc-pvdz"
R_START=1.5
R_END=3.5
DR=0.1
BASIS="cc-pvtz"
R_START=2.066
R_END=2.080
DR=0.001
for R in $(seq $R_START $DR $R_END)
do

25
src/QuAcK/ACFDT.f90
View File

@ -52,13 +52,14 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
end if
EcAC(:) = 0d0
Ec(:,:) = 0d0
! Singlet manifold
if(singlet_manifold) then
ispin = 1
EcAC(ispin) = 0d0
Ec(:,ispin) = 0d0
write(*,*) '--------------'
write(*,*) 'Singlet states'
@ -104,8 +105,6 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
if(triplet_manifold) then
ispin = 2
EcAC(ispin) = 0d0
Ec(:,ispin) = 0d0
write(*,*) '--------------'
write(*,*) 'Triplet states'
@ -120,20 +119,20 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
lambda = rAC(iAC)
! if(doXBS) then
if(doXBS) then
! call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
! rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
! call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
! end if
end if
! call linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
! rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
! call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
! write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
end do

126
src/QuAcK/RPAx.f90 Normal file
View File

@ -0,0 +1,126 @@
subroutine RPAx(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,e)
! Perform random phase approximation calculation with exchange (aka TDHF)
implicit none
include 'parameters.h'
include 'quadrature.h'
! Input variables
logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel
logical,intent(in) :: singlet_manifold
double precision,intent(in) :: eta
logical,intent(in) :: triplet_manifold
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: ispin
double precision,allocatable :: Omega(:,:)
double precision,allocatable :: XpY(:,:,:)
double precision,allocatable :: XmY(:,:,:)
double precision :: rho
double precision :: EcRPAx(nspin)
double precision :: EcAC(nspin)
! Hello world
write(*,*)
write(*,*)'***********************************************************'
write(*,*)'| Random phase approximation calculation with exchange |'
write(*,*)'***********************************************************'
write(*,*)
! Initialization
EcRPAx(:) = 0d0
EcAC(:) = 0d0
! Memory allocation
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
! Singlet manifold
if(singlet_manifold) then
ispin = 1
call linear_response(ispin,.false.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('RPAx ',ispin,nS,Omega(:,ispin))
endif
! Triplet manifold
if(triplet_manifold) then
ispin = 2
call linear_response(ispin,.false.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('RPAx ',ispin,nS,Omega(:,ispin))
endif
if(exchange_kernel) then
EcRPAx(1) = 0.5d0*EcRPAx(1)
EcRPAx(2) = 1.5d0*EcRPAx(2)
end if
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@RPAx correlation energy (singlet) =',EcRPAx(1)
write(*,'(2X,A50,F20.10)') 'Tr@RPAx correlation energy (triplet) =',EcRPAx(2)
write(*,'(2X,A50,F20.10)') 'Tr@RPAx correlation energy =',EcRPAx(1) + EcRPAx(2)
write(*,'(2X,A50,F20.10)') 'Tr@RPAx total energy =',ENuc + ERHF + EcRPAx(1) + EcRPAx(2)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
! Compute the correlation energy via the adiabatic connection
if(doACFDT) then
write(*,*) '-------------------------------------------------------'
write(*,*) 'Adiabatic connection version of RPAx correlation energy'
write(*,*) '-------------------------------------------------------'
write(*,*)
call ACFDT(exchange_kernel,.false.,.false.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho,EcAC)
if(exchange_kernel) then
EcAC(1) = 0.5d0*EcAC(1)
EcAC(2) = 1.5d0*EcAC(2)
end if
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'AC@RPAx correlation energy (singlet) =',EcAC(1)
write(*,'(2X,A50,F20.10)') 'AC@RPAx correlation energy (triplet) =',EcAC(2)
write(*,'(2X,A50,F20.10)') 'AC@RPAx correlation energy =',EcAC(1) + EcAC(2)
write(*,'(2X,A50,F20.10)') 'AC@RPAx total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end if
end subroutine RPAx