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trying to fix diverging version

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This commit is contained in:
Antoine Marie 2023-06-30 16:47:26 +02:00
parent a8a8218798
commit 545b5fb5e2
29 changed files with 485 additions and 191 deletions
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177
basis/aug-cc-pvtz
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@ -1224,6 +1224,183 @@ F 1
F 1 F 1
1 0.4060000 1.0000000 1 0.4060000 1.0000000
POTASSIUM
S 23
1 2.709796E+07 1.300000E-05
2 3.592856E+06 4.100000E-05
3 7.222638E+05 1.210000E-04
4 1.833976E+05 3.350000E-04
5 5.464812E+04 9.160000E-04
6 1.830913E+04 2.488000E-03
7 6.712501E+03 6.698000E-03
8 2.643719E+03 1.765000E-02
9 1.103835E+03 4.442700E-02
10 4.836777E+02 1.025880E-01
11 2.206245E+02 2.038040E-01
12 1.041117E+02 3.138510E-01
13 5.052749E+01 3.074340E-01
14 2.485247E+01 1.398430E-01
15 1.128102E+01 1.624100E-02
16 5.510166E+00 -2.630000E-04
17 2.706914E+00 5.030000E-04
18 1.122807E+00 -2.220000E-04
19 5.236385E-01 6.500000E-05
20 2.355180E-01 -3.600000E-05
21 4.157977E-02 1.900000E-05
22 2.555456E-02 -2.100000E-05
23 1.471495E-02 7.000000E-06
S 23
1 2.709796E+07 -4.000000E-06
2 3.592856E+06 -1.200000E-05
3 7.222638E+05 -3.500000E-05
4 1.833976E+05 -9.700000E-05
5 5.464812E+04 -2.660000E-04
6 1.830913E+04 -7.240000E-04
7 6.712501E+03 -1.961000E-03
8 2.643719E+03 -5.206000E-03
9 1.103835E+03 -1.339600E-02
10 4.836777E+02 -3.218800E-02
11 2.206245E+02 -7.000500E-02
12 1.041117E+02 -1.277050E-01
13 5.052749E+01 -1.733640E-01
14 2.485247E+01 -8.573700E-02
15 1.128102E+01 2.571140E-01
16 5.510166E+00 5.577460E-01
17 2.706914E+00 3.224970E-01
18 1.122807E+00 3.251000E-02
19 5.236385E-01 -1.916000E-03
20 2.355180E-01 1.300000E-03
21 4.157977E-02 -4.890000E-04
22 2.555456E-02 5.300000E-04
23 1.471495E-02 -1.780000E-04
S 23
1 2.709796E+07 1.000000E-06
2 3.592856E+06 4.000000E-06
3 7.222638E+05 1.200000E-05
4 1.833976E+05 3.200000E-05
5 5.464812E+04 8.800000E-05
6 1.830913E+04 2.390000E-04
7 6.712501E+03 6.480000E-04
8 2.643719E+03 1.716000E-03
9 1.103835E+03 4.444000E-03
10 4.836777E+02 1.066500E-02
11 2.206245E+02 2.357300E-02
12 1.041117E+02 4.340000E-02
13 5.052749E+01 6.202600E-02
14 2.485247E+01 3.059000E-02
15 1.128102E+01 -1.053100E-01
16 5.510166E+00 -3.334020E-01
17 2.706914E+00 -2.967080E-01
18 1.122807E+00 3.175360E-01
19 5.236385E-01 6.707400E-01
20 2.355180E-01 2.761620E-01
21 4.157977E-02 8.694000E-03
22 2.555456E-02 -6.306000E-03
23 1.471495E-02 1.866000E-03
S 1
1 2.555456E-02 1.000000E+00
S 22
1 3.592856E+06 -1.000000E-06
2 7.222638E+05 -2.000000E-06
3 1.833976E+05 -6.000000E-06
4 5.464812E+04 -1.700000E-05
5 1.830913E+04 -4.600000E-05
6 6.712501E+03 -1.250000E-04
7 2.643719E+03 -3.330000E-04
8 1.103835E+03 -8.590000E-04
9 4.836777E+02 -2.070000E-03
10 2.206245E+02 -4.559000E-03
11 1.041117E+02 -8.459000E-03
12 5.052749E+01 -1.203100E-02
13 2.485247E+01 -6.123000E-03
14 1.128102E+01 2.118800E-02
15 5.510166E+00 6.841600E-02
16 2.706914E+00 6.476500E-02
17 1.122807E+00 -8.370900E-02
18 5.236385E-01 -1.749990E-01
19 2.355180E-01 -2.269470E-01
20 4.157977E-02 5.221420E-01
21 2.555456E-02 3.354410E-01
22 1.471495E-02 2.796490E-01
S 1
1 1.471495E-02 1.000000E+00
S 1
1 8.470000E-03 1.000000E+00
P 16
1 9.533309E+03 8.200000E-05
2 1.852081E+03 6.320000E-04
3 5.464251E+02 3.611000E-03
4 1.966947E+02 1.596000E-02
5 7.964112E+01 5.553600E-02
6 3.488324E+01 1.484500E-01
7 1.604479E+01 2.883660E-01
8 7.575632E+00 3.744160E-01
9 3.672548E+00 2.533910E-01
10 1.771130E+00 6.028300E-02
11 8.515199E-01 2.503000E-03
12 4.016017E-01 6.680000E-04
13 1.851933E-01 -1.490000E-04
14 5.523390E-02 4.900000E-05
15 2.431085E-02 -3.500000E-05
16 1.080339E-02 1.200000E-05
P 16
1 9.533309E+03 -2.500000E-05
2 1.852081E+03 -1.930000E-04
3 5.464251E+02 -1.103000E-03
4 1.966947E+02 -4.924000E-03
5 7.964112E+01 -1.734600E-02
6 3.488324E+01 -4.789600E-02
7 1.604479E+01 -9.572200E-02
8 7.575632E+00 -1.333680E-01
9 3.672548E+00 -7.324200E-02
10 1.771130E+00 1.654520E-01
11 8.515199E-01 4.055900E-01
12 4.016017E-01 4.107060E-01
13 1.851933E-01 1.733080E-01
14 5.523390E-02 1.262400E-02
15 2.431085E-02 -3.299000E-03
16 1.080339E-02 1.050000E-03
P 1
1 5.523390E-02 1.000000E+00
P 16
1 9.533309E+03 3.000000E-06
2 1.852081E+03 2.700000E-05
3 5.464251E+02 1.520000E-04
4 1.966947E+02 6.760000E-04
5 7.964112E+01 2.393000E-03
6 3.488324E+01 6.595000E-03
7 1.604479E+01 1.327600E-02
8 7.575632E+00 1.843400E-02
9 3.672548E+00 1.010700E-02
10 1.771130E+00 -2.662400E-02
11 8.515199E-01 -6.080600E-02
12 4.016017E-01 -7.470000E-02
13 1.851933E-01 -4.857200E-02
14 5.523390E-02 2.248180E-01
15 2.431085E-02 5.838670E-01
16 1.080339E-02 2.978970E-01
P 1
1 1.080339E-02 1.000000E+00
P 1
1 4.800000E-03 1.000000E+00
D 1
1 5.516013E-02 1.000000E+00
D 6
1 5.670903E+00 8.130000E-03
2 1.459042E+00 2.288600E-02
3 5.431827E-01 4.807800E-02
4 1.346875E-01 7.257100E-02
5 5.516013E-02 2.382010E-01
6 1.501876E-02 8.262780E-01
D 1
1 1.501876E-02 1.000000E+00
D 1
1 6.010000E-03 1.000000E+00
F 1
1 8.493750E-02 1.000000E+00
F 1
1 3.398000E-02 1.000000E+00
SCANDIUM SCANDIUM
S 20 S 20
1 2.715278E+06 8.147221E-06 1 2.715278E+06 8.147221E-06

2
input/methods
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@ -15,5 +15,5 @@
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
T F F F F F T F F F F F
# G0T0 evGT qsGT ehG0T0 # G0T0 evGT qsGT ehG0T0
F F F T F F F F
# * unrestricted version available # * unrestricted version available

2
input/options
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@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg # GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 0 F 256 0.00001 T 5 T 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg # GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
256 0.00001 T 5 T 0.0 F F F F 256 0.00001 T 5 F 1000 F F F T
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
10 0.00001 T 5 T 0.0 F F 10 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS

2
int/ERI.Hu.dat
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@ -1,2 +0,0 @@
1 1 1 1 1.
2 2 2 2 1.

2
int/Kin.Hu.dat
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@ -1,2 +0,0 @@
1 2 -1.0
2 1 -1.0

2
int/Nuc.Hu.dat
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@ -1,2 +0,0 @@
1 1 0.0
2 2 0.0

2
int/Ov.Hu.dat
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@ -1,2 +0,0 @@
1 1 1.0
2 2 1.0

0
int/x.Hu.dat
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0
int/y.Hu.dat
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0
int/z.Hu.dat
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4
mol/h2.xyz
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@ -1,4 +0,0 @@
2
H 0. 0. 0.
H 0. 0. 1.4

13
src/GF/G0F2.f90
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@ -35,6 +35,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize
double precision :: Ec double precision :: Ec
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision,allocatable :: eGF2(:) double precision,allocatable :: eGF2(:)
double precision,allocatable :: eGF2lin(:)
double precision,allocatable :: SigC(:) double precision,allocatable :: SigC(:)
double precision,allocatable :: Z(:) double precision,allocatable :: Z(:)
@ -48,7 +49,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize
! Memory allocation ! Memory allocation
allocate(SigC(nBas),Z(nBas),eGF2(nBas)) allocate(SigC(nBas),Z(nBas),eGF2(nBas),eGF2lin(nBas))
if(linearize) then if(linearize) then
@ -69,13 +70,19 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize
end if end if
eGF2lin(:) = eHF(:) + Z(:)*SigC(:)
if(linearize) then if(linearize) then
eGF2(:) = eHF(:) + Z(:)*SigC(:) eGF2(:) = eGF2lin(:)
else else
eGF2(:) = eHF(:) + SigC(:) write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*)
call QP_graph_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2lin,ERI,eGF2)
end if end if

16
src/GT/G0T0.f90
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@ -62,6 +62,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,ppBS
double precision,allocatable :: SigX(:) double precision,allocatable :: SigX(:)
double precision,allocatable :: SigT(:) double precision,allocatable :: SigT(:)
double precision,allocatable :: Z(:) double precision,allocatable :: Z(:)
double precision,allocatable :: eGTlin(:)
! Output variables ! Output variables
@ -91,7 +92,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,ppBS
Om1aa(nVVaa),X1aa(nVVaa,nVVaa),Y1aa(nOOaa,nVVaa), & Om1aa(nVVaa),X1aa(nVVaa,nVVaa),Y1aa(nOOaa,nVVaa), &
Om2aa(nOOaa),X2aa(nVVaa,nOOaa),Y2aa(nOOaa,nOOaa), & Om2aa(nOOaa),X2aa(nVVaa,nOOaa),Y2aa(nOOaa,nOOaa), &
rho1aa(nBas,nBas,nVVaa),rho2aa(nBas,nBas,nOOaa), & rho1aa(nBas,nBas,nVVaa),rho2aa(nBas,nBas,nOOaa), &
SigX(nBas),SigT(nBas),Z(nBas)) SigX(nBas),SigT(nBas),Z(nBas),eGTlin(nBas))
!---------------------------------------------- !----------------------------------------------
! alpha-beta block ! alpha-beta block
@ -175,13 +176,22 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,ppBS
! Solve the quasi-particle equation ! Solve the quasi-particle equation
!---------------------------------------------- !----------------------------------------------
eGTlin(:) = 0d0
eGTlin(:) = eHF(:) + Z(:)*(SigX(:) + SigT(:) - Vxc(:))
if(linearize) then if(linearize) then
eGT(:) = eHF(:) + Z(:)*(SigX(:) + SigT(:) - Vxc(:)) write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
write(*,*)
eGT(:) = eGTlin(:)
else else
eGT(:) = eHF(:) + SigX(:) + SigT(:) - Vxc(:) write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*)
call QP_graph_GT(eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,eHF,Om1aa,rho1aa,Om2aa,rho2aa,eGTlin,eGT)
end if end if

4
src/GW/G0W0.f90
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@ -170,11 +170,11 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*) write(*,*)
call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,OmRPA,rho_RPA,eGWlin,eGW) call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,OmRPA,rho_RPA,eGWlin,eGW,regularize)
! Find all the roots of the QP equation if necessary ! Find all the roots of the QP equation if necessary
! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin) ! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,OmRPA,rho_RPA,eGWlin)
end if end if

7
src/GW/QP_graph.f90
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@ -1,4 +1,4 @@
subroutine QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,Omega,rho,eGWlin,eGW) subroutine QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,Omega,rho,eGWlin,eGW,regularize)
! Compute the graphical solution of the QP equation ! Compute the graphical solution of the QP equation
@ -21,6 +21,7 @@ subroutine QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,Omega,rho,eGWlin,eGW)
double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: rho(nBas,nBas,nS)
double precision,intent(in) :: eGWlin(nBas) double precision,intent(in) :: eGWlin(nBas)
logical,intent(in) :: regularize
! Local variables ! Local variables
@ -54,8 +55,8 @@ subroutine QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,Omega,rho,eGWlin,eGW)
nIt = nIt + 1 nIt = nIt + 1
sigC = SigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho) sigC = SigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho,regularize)
dsigC = dSigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho) dsigC = dSigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho,regularize)
f = w - eHF(p) - SigX(p) - sigC + Vxc(p) f = w - eHF(p) - SigX(p) - sigC + Vxc(p)
df = 1d0 - dsigC df = 1d0 - dsigC

2
src/GW/QP_roots.f90
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@ -21,7 +21,7 @@ subroutine QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGW)
! Local variables ! Local variables
integer :: i,j,a,b,x,jb,g integer :: i,j,a,b,x,jb,g
integer,parameter :: nGrid = 100000 integer,parameter :: nGrid = 1000000
double precision,parameter :: wmin = -50d0 double precision,parameter :: wmin = -50d0
double precision,parameter :: wmax = +50d0 double precision,parameter :: wmax = +50d0
double precision :: dw double precision :: dw

2
src/GW/SRG_qsGW.f90
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@ -72,7 +72,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
double precision,external :: trace_matrix double precision,external :: trace_matrix
double precision :: dipole(ncart) double precision :: dipole(ncart)
logical :: print_W = .false. logical :: print_W = .true.
double precision,allocatable :: error_diis(:,:) double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: F_diis(:,:) double precision,allocatable :: F_diis(:,:)
double precision,allocatable :: OmRPA(:) double precision,allocatable :: OmRPA(:)

42
src/GW/SigmaC.f90
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@ -1,4 +1,4 @@
double precision function SigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho) double precision function SigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,regularize)
! Compute diagonal of the correlation part of the self-energy ! Compute diagonal of the correlation part of the self-energy
@ -19,32 +19,66 @@ double precision function SigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
double precision,intent(in) :: e(nBas) double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS) double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: rho(nBas,nBas,nS)
logical,intent(in) :: regularize
! Local variables ! Local variables
integer :: i,a,jb integer :: i,a,jb
double precision :: eps double precision :: eps
double precision :: Dpijb,Dpajb
! Initialize ! Initialize
SigmaC = 0d0 SigmaC = 0d0
! Occupied part of the correlation self-energy
if (regularize) then
! Occupied part of the correlation self-energy
do i=nC+1,nO
do jb=1,nS
eps = w - e(i) + Omega(jb)
Dpijb = e(p) - e(i) + Omega(jb)
SigmaC = SigmaC + 2d0*rho(p,i,jb)**2*(1d0-exp(-2d0*eta*Dpijb*Dpijb))/eps
enddo
enddo
! Virtual part of the correlation self-energy
do a=nO+1,nBas-nR
do jb=1,nS
eps = w - e(a) - Omega(jb)
Dpajb = e(p) - e(a) - Omega(jb)
SigmaC = SigmaC + 2d0*rho(p,a,jb)**2*(1d0-exp(-2d0*eta*Dpajb*Dpajb))/eps
enddo
enddo
! We add the static SRG term in the self-energy directly
! do i=nC+1,nO
! do jb=1,nS
! Dpijb = e(p) - e(i) + Omega(jb)
! SigmaC = SigmaC + 2d0*rho(p,i,jb)**2*(exp(-2d0*eta*Dpijb*Dpijb)/Dpijb)
! enddo
! enddo
! do a=nO+1,nBas-nR
! do jb=1,nS
! Dpajb = e(p) - e(a) - Omega(jb)
! SigmaC = SigmaC + 2d0*rho(p,a,jb)**2*(exp(-2d0*eta*Dpajb*Dpajb)/Dpajb)
! enddo
! enddo
else
! Occupied part of the correlation self-energy
do i=nC+1,nO do i=nC+1,nO
do jb=1,nS do jb=1,nS
eps = w - e(i) + Omega(jb) eps = w - e(i) + Omega(jb)
SigmaC = SigmaC + 2d0*rho(p,i,jb)**2*eps/(eps**2 + eta**2) SigmaC = SigmaC + 2d0*rho(p,i,jb)**2*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo
! Virtual part of the correlation self-energy ! Virtual part of the correlation self-energy
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do jb=1,nS do jb=1,nS
eps = w - e(a) - Omega(jb) eps = w - e(a) - Omega(jb)
SigmaC = SigmaC + 2d0*rho(p,a,jb)**2*eps/(eps**2 + eta**2) SigmaC = SigmaC + 2d0*rho(p,a,jb)**2*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo
end if
end function SigmaC end function SigmaC

24
src/GW/dSigmaC.f90
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@ -1,4 +1,4 @@
double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho) double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,regularize)
! Compute the derivative of the correlation part of the self-energy ! Compute the derivative of the correlation part of the self-energy
@ -19,18 +19,38 @@ double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
double precision,intent(in) :: e(nBas) double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS) double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: rho(nBas,nBas,nS)
logical,intent(in) :: regularize
! Local variables ! Local variables
integer :: i,j,a,b,p,jb integer :: i,j,a,b,p,jb
double precision :: eps double precision :: eps
double precision :: Dpijb,Dpajb
! Initialize ! Initialize
dSigmaC = 0d0 dSigmaC = 0d0
if (regularize) then
! Occupied part of the correlation self-energy ! Occupied part of the correlation self-energy
do i=nC+1,nO
do jb=1,nS
eps = w - e(i) + Omega(jb)
Dpijb = e(p) - e(i) + Omega(jb)
dSigmaC = dSigmaC - 2d0*rho(p,i,jb)**2*(1d0-exp(-2*eta*Dpijb*Dpijb))/(eps**2)
enddo
enddo
! Virtual part of the correlation self-energy
do a=nO+1,nBas-nR
do jb=1,nS
eps = w - e(a) - Omega(jb)
Dpajb = e(p) - e(a) - Omega(jb)
dSigmaC = dSigmaC - 2d0*rho(p,a,jb)**2*(1d0-exp(-2*eta*Dpajb*Dpajb))/(eps**2)
enddo
enddo
else
! Occupied part of the correlation self-energy
do i=nC+1,nO do i=nC+1,nO
jb = 0 jb = 0
do j=nC+1,nO do j=nC+1,nO
@ -43,7 +63,6 @@ double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
enddo enddo
! Virtual part of the correlation self-energy ! Virtual part of the correlation self-energy
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
jb = 0 jb = 0
do j=nC+1,nO do j=nC+1,nO
@ -54,5 +73,6 @@ double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
enddo enddo
enddo enddo
enddo enddo
end if
end function dSigmaC end function dSigmaC

33
src/GW/evGW.f90
View File

@ -1,5 +1,5 @@
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE, & subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE, &
singlet,triplet,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0) singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation ! Perform self-consistent eigenvalue-only GW calculation
@ -27,6 +27,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
logical,intent(in) :: ppBSE logical,intent(in) :: ppBSE
logical,intent(in) :: singlet logical,intent(in) :: singlet
logical,intent(in) :: triplet logical,intent(in) :: triplet
logical,intent(in) :: linearize
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize logical,intent(in) :: regularize
@ -51,6 +52,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
integer :: ispin integer :: ispin
integer :: nSCF integer :: nSCF
integer :: n_diis integer :: n_diis
integer :: i,a,jb,p
double precision :: rcond double precision :: rcond
double precision :: Conv double precision :: Conv
double precision :: EcRPA double precision :: EcRPA
@ -59,6 +61,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
double precision :: EcppBSE(nspin) double precision :: EcppBSE(nspin)
double precision :: EcGM double precision :: EcGM
double precision :: alpha double precision :: alpha
double precision :: Dpijb,Dpajb
double precision,allocatable :: error_diis(:,:) double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: e_diis(:,:) double precision,allocatable :: e_diis(:,:)
double precision,allocatable :: eGW(:) double precision,allocatable :: eGW(:)
@ -71,6 +74,8 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
double precision,allocatable :: XmY_RPA(:,:) double precision,allocatable :: XmY_RPA(:,:)
double precision,allocatable :: rho_RPA(:,:,:) double precision,allocatable :: rho_RPA(:,:,:)
double precision,allocatable :: eGWlin(:)
integer :: nBas2 integer :: nBas2
integer :: nC2 integer :: nC2
integer :: nO2 integer :: nO2
@ -117,7 +122,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
! Memory allocation ! Memory allocation
allocate(eGW(nBas),eOld(nBas),Z(nBas),SigX(nBas),SigC(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), & allocate(eGW(nBas),eOld(nBas),Z(nBas),SigX(nBas),SigC(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
rho_RPA(nBas,nBas,nS),error_diis(nBas,max_diis),e_diis(nBas,max_diis)) rho_RPA(nBas,nBas,nS),error_diis(nBas,max_diis),e_diis(nBas,max_diis),eGWlin(nBas))
! Compute the exchange part of the self-energy ! Compute the exchange part of the self-energy
@ -136,6 +141,8 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
Z(:) = 1d0 Z(:) = 1d0
rcond = 0d0 rcond = 0d0
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Main loop ! Main loop
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -156,7 +163,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
if(regularize) then if(regularize) then
call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC) call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z) call renormalization_factor_SRG(eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
else else
@ -167,7 +174,25 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
! Solve the quasi-particle equation ! Solve the quasi-particle equation
eGW(:) = eHF(:) + SigX(:) + SigC(:) - Vxc(:) eGWlin(:) = eHF(:) + SigX(:) + SigC(:) - Vxc(:)
! Linearized or graphical solution?
if(linearize) then
write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
write(*,*)
eGW(:) = eGWlin(:)
else
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*)
call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,OmRPA,rho_RPA,eGWlin,eGW,regularize)
end if
! Convergence criteria ! Convergence criteria

25
src/GW/regularized_self_energy_correlation_diag.f90
View File

@ -22,10 +22,7 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
! Local variables ! Local variables
integer :: i,a,p,q,jb integer :: i,a,p,q,jb
double precision :: eps double precision :: Dpijb,Dpajb
double precision :: kappa
double precision :: fk
! Output variables ! Output variables
@ -36,12 +33,6 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
SigC(:) = 0d0 SigC(:) = 0d0
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1d0
!----------------------------- !-----------------------------
! COHSEX static self-energy ! COHSEX static self-energy
!----------------------------- !-----------------------------
@ -86,9 +77,8 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do i=nC+1,nO do i=nC+1,nO
do jb=1,nS do jb=1,nS
eps = e(p) - e(i) + Omega(jb) Dpijb = e(p) - e(i) + Omega(jb)
fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps SigC(p) = SigC(p) + 2d0*rho(p,i,jb)**2*(1d0 - exp(-2d0*eta*Dpijb*Dpijb))/Dpijb
SigC(p) = SigC(p) + 2d0*rho(p,i,jb)**2*fk
end do end do
end do end do
end do end do
@ -98,9 +88,8 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do jb=1,nS do jb=1,nS
eps = e(p) - e(a) - Omega(jb) Dpajb = e(p) - e(a) - Omega(jb)
fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps SigC(p) = SigC(p) + 2d0*rho(p,a,jb)**2*(1d0 - exp(-2d0*eta*Dpajb*Dpajb))/Dpajb
SigC(p) = SigC(p) + 2d0*rho(p,a,jb)**2*fk
end do end do
end do end do
end do end do
@ -111,9 +100,7 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
do i=nC+1,nO do i=nC+1,nO
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do jb=1,nS do jb=1,nS
eps = e(a) - e(i) + Omega(jb) EcGM = EcGM - 4d0*rho(a,i,jb)**2
fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps
EcGM = EcGM - 4d0*rho(a,i,jb)**2*fk
end do end do
end do end do
end do end do

26
src/GW/renormalization_factor_SRG.f90
View File

@ -20,8 +20,8 @@ subroutine renormalization_factor_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
! Local variables ! Local variables
integer :: p,i,a,jb integer :: p,i,a,m
double precision :: eps double precision :: Dpim,Dpam
! Output variables ! Output variables
@ -31,6 +31,28 @@ subroutine renormalization_factor_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
Z(:) = 0d0 Z(:) = 0d0
do p=nC+1,nBas-nR
do i=nC+1,nO
do m=1,nS
Dpim = e(p) - e(i) + Omega(m)
Z(p) = Z(p) - 2d0*rho(p,i,m)**2*(1d0-dexp(-2d0*eta*Dpim*Dpim))/Dpim**2
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC+1,nBas-nR
do a=nO+1,nBas-nR
do m=1,nS
Dpam = e(p) - e(a) - Omega(m)
Z(p) = Z(p) - 2d0*rho(p,a,m)**2*(1d0-dexp(-2d0*eta*Dpam*Dpam))/Dpam**2
end do
end do
end do
! Compute renormalization factor from derivative of SigC ! Compute renormalization factor from derivative of SigC
Z(:) = 1d0/(1d0 - Z(:)) Z(:) = 1d0/(1d0 - Z(:))

2
src/HF/MOM.f90
View File

@ -102,7 +102,7 @@ subroutine MOM(maxSCF,thresh,max_diis,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERHF,c,e,P)
call Coulomb_matrix_AO_basis(nBas,P,ERI,J) call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
call exchange_matrix_AO_basis(nBas,P,ERI,K) call exchange_matrix_AO_basis(nBas,P,ERI,K)
F(:,:) = Hc(:,:) + J(:,:) + K(:,:) F(:,:) = Hc(:,:) + J(:,:) + 0.5*K(:,:)
! Check convergence ! Check convergence

3
src/HF/MOM_overlap.f90
View File

@ -26,7 +26,7 @@ subroutine MOM_overlap(nBas,nO,S,cG,c,ON)
do i=1,nBas do i=1,nBas
do j=1,nBas do j=1,nBas
pOv(j) = pOv(j) + ON(i)*Ov(i,j)**2 pOv(j) = pOv(j) + Ov(i,j)**2
enddo enddo
enddo enddo
@ -43,6 +43,7 @@ subroutine MOM_overlap(nBas,nO,S,cG,c,ON)
pOv(ploc) = 0d0 pOv(ploc) = 0d0
enddo enddo
! print*,'--- Occupation numbers ---' ! print*,'--- Occupation numbers ---'
! call matout(nBas,1,ON) ! call matout(nBas,1,ON)

2
src/LR/print_excitation.f90
View File

@ -14,7 +14,7 @@ subroutine print_excitation(method,ispin,nS,Omega)
! Local variables ! Local variables
character*14 :: spin_manifold character*14 :: spin_manifold
integer,parameter :: maxS = 20 integer,parameter :: maxS = 50
integer :: ia integer :: ia
if(ispin == 1) spin_manifold = 'singlet' if(ispin == 1) spin_manifold = 'singlet'

6
src/QuAcK/QuAcK.f90
View File

@ -335,7 +335,7 @@ program QuAcK
else else
call RMOM(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, & call MOM(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF,Vxc) nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF,Vxc)
end if end if
@ -1017,7 +1017,7 @@ program QuAcK
else else
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, & call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,eta_GW,regGW, & BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGW,eta_GW,regGW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
end if end if
call cpu_time(end_evGW) call cpu_time(end_evGW)
@ -1094,7 +1094,7 @@ program QuAcK
if(doufG0W0) then if(doufG0W0) then
call cpu_time(start_ufGW) call cpu_time(start_ufGW)
call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,TDA_W)
call cpu_time(end_ufGW) call cpu_time(end_ufGW)
t_ufGW = end_ufGW - start_ufGW t_ufGW = end_ufGW - start_ufGW

12
src/RPA/sort_ppRPA.f90
View File

@ -205,8 +205,11 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
call dgemm ('N', 'N', nOO+nVV, nVV, nOO+nVV, 1d0, M, nOO+nVV, Z1, nOO+nVV, 0d0, tmp1, nOO+nVV) call dgemm ('N', 'N', nOO+nVV, nVV, nOO+nVV, 1d0, M, nOO+nVV, Z1, nOO+nVV, 0d0, tmp1, nOO+nVV)
call dgemm ('T', 'N', nVV , nVV, nOO+nVV, 1d0, Z1, nOO+nVV, tmp1, nOO+nVV, 0d0, S1, nVV) call dgemm ('T', 'N', nVV , nVV, nOO+nVV, 1d0, Z1, nOO+nVV, tmp1, nOO+nVV, 0d0, S1, nVV)
!S1 = + matmul(transpose(Z1),matmul(M,Z1))
S2 = - matmul(transpose(Z2),matmul(M,Z2)) call dgemm ('N', 'N', nOO+nVV, nOO, nOO+nVV, 1d0, M, nOO+nVV, -1d0*Z2, nOO+nVV, 0d0, tmp2, nOO+nVV)
call dgemm ('T', 'N', nOO , nOO, nOO+nVV, 1d0, Z2, nOO+nVV, tmp2, nOO+nVV, 0d0, S2, nOO)
! S2 = - matmul(transpose(Z2),matmul(M,Z2))
if(nVV > 0) call orthogonalization_matrix(1,nVV,S1,O1) if(nVV > 0) call orthogonalization_matrix(1,nVV,S1,O1)
if(nOO > 0) call orthogonalization_matrix(1,nOO,S2,O2) if(nOO > 0) call orthogonalization_matrix(1,nOO,S2,O2)
@ -214,8 +217,11 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
write (*,*) 'OK SO FAR' write (*,*) 'OK SO FAR'
call dgemm ('N', 'N', nVV, nVV, nVV, 1d0, Z1, nVV, O1, nVV, 0d0, Z1, nVV) !Z1 = matmul(Z1,O1)
Z2 = matmul(Z2,O2) call dgemm ('N', 'N', nOO+nVV,nVV,nVV, 1d0, Z1, nOO+nVV, O1, nVV,0d0, tmp1, nOO+nVV)
Z1 = tmp1
call dgemm ('N', 'N', nOO+nVV,nOO,nOO, 1d0, Z2, nOO+nVV, O2, nOO,0d0, tmp2, nOO+nVV)
Z2 = tmp2
! Define submatrices X1, Y1, X2, & Y2 ! Define submatrices X1, Y1, X2, & Y2

14
src/make_ninja.py
View File

@ -41,6 +41,17 @@ CXX = g++
LAPACK=-lblas -llapack LAPACK=-lblas -llapack
STDCXX=-lstdc++ STDCXX=-lstdc++
FIX_ORDER_OF_LIBS=-Wl,--start-group FIX_ORDER_OF_LIBS=-Wl,--start-group
"""
compile_ifort_linux = """
FC = ifort -mkl=parallel -qopenmp
AR = ar crs
FFLAGS = -I$IDIR -g -Ofast -traceback
CC = icc
CXX = icpc
LAPACK=
STDCXX=-lstdc++
FIX_ORDER_OF_LIBS=-Wl,--start-group
""" """
else: else:
compile_gfortran_mac = """ compile_gfortran_mac = """
@ -67,7 +78,8 @@ FIX_ORDER_OF_LIBS=-Wl,--start-group
if sys.platform in ["linux", "linux2"]: if sys.platform in ["linux", "linux2"]:
compiler = compile_gfortran_linux # compiler = compile_gfortran_linux
compiler = compile_ifort_linux
elif sys.platform == "darwin": elif sys.platform == "darwin":
compiler = compile_gfortran_mac compiler = compile_gfortran_mac
else: else:

172
src/utils/read_basis.f90
View File

@ -52,131 +52,135 @@ subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KSh
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Loop over atoms ! Loop over atoms
!------------------------------------------------------------------------ !------------------------------------------------------------------------
do i=1,nNuc ! do i=1,nNuc
read(2,*) iNuc,nShAt ! read(2,*) iNuc,nShAt
write(*,'(A28,1X,I16)') 'Atom n. ',iNuc ! write(*,'(A28,1X,I16)') 'Atom n. ',iNuc
write(*,'(A28,1X,I16)') 'number of shells ',nShAt ! write(*,'(A28,1X,I16)') 'number of shells ',nShAt
write(*,'(A28)') '------------------' ! write(*,'(A28)') '------------------'
!------------------------------------------------------------------------ ! !------------------------------------------------------------------------
! Loop over shells ! ! Loop over shells
!------------------------------------------------------------------------ ! !------------------------------------------------------------------------
do j=1,nShAt ! do j=1,nShAt
nShell = nShell + 1 ! nShell = nShell + 1
! Basis function centers ! ! Basis function centers
do k=1,ncart ! do k=1,ncart
CenterShell(nShell,k) = rNuc(iNuc,k) ! CenterShell(nShell,k) = rNuc(iNuc,k)
enddo ! enddo
! Shell type and contraction degree ! ! Shell type and contraction degree
read(2,*) shelltype,KShell(nShell) ! read(2,*) shelltype,KShell(nShell)
select case (shelltype) ! select case (shelltype)
case ("S") ! case ("S")
TotAngMomShell(nShell) = 0 ! TotAngMomShell(nShell) = 0
write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell) ! write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell)
case ("P") ! case ("P")
TotAngMomShell(nShell) = 1 ! TotAngMomShell(nShell) = 1
write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell) ! write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)
case ("D") ! case ("D")
TotAngMomShell(nShell) = 2 ! TotAngMomShell(nShell) = 2
write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell) ! write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell)
case ("F") ! case ("F")
TotAngMomShell(nShell) = 3 ! TotAngMomShell(nShell) = 3
write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell) ! write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell)
case ("G") ! case ("G")
TotAngMomShell(nShell) = 4 ! TotAngMomShell(nShell) = 4
write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell) ! write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell)
case ("H") ! case ("H")
TotAngMomShell(nShell) = 5 ! TotAngMomShell(nShell) = 5
write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell) ! write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell)
case ("I") ! case ("I")
TotAngMomShell(nShell) = 6 ! TotAngMomShell(nShell) = 6
write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell) ! write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell)
case ("J") ! case ("J")
TotAngMomShell(nShell) = 7 ! TotAngMomShell(nShell) = 7
write(*,'(A28,1X,I16)') 'j-type shell with K = ',KShell(nShell) ! write(*,'(A28,1X,I16)') 'j-type shell with K = ',KShell(nShell)
case default ! case default
call print_warning('!!! Angular momentum too high !!!') ! call print_warning('!!! Angular momentum too high !!!')
stop ! stop
end select ! end select
! Read exponents and contraction coefficients ! ! Read exponents and contraction coefficients
write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction' ! write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
do k=1,Kshell(nShell) ! do k=1,Kshell(nShell)
read(2,*) kk,ExpShell(nShell,k),DShell(nShell,k) ! read(2,*) kk,ExpShell(nShell,k),DShell(nShell,k)
write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k) ! write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
enddo ! enddo
min_exponent(iNuc,TotAngMomShell(nShell)+1) & ! min_exponent(iNuc,TotAngMomShell(nShell)+1) &
= min(min_exponent(iNuc,TotAngMomShell(nShell)+1),minval(ExpShell(nShell,1:KShell(nShell)))) ! = min(min_exponent(iNuc,TotAngMomShell(nShell)+1),minval(ExpShell(nShell,1:KShell(nShell))))
max_exponent(iNuc) = max(max_exponent(iNuc),maxval(ExpShell(nShell,:))) ! max_exponent(iNuc) = max(max_exponent(iNuc),maxval(ExpShell(nShell,:)))
max_ang_mom(iNuc) = max(max_ang_mom(iNuc),TotAngMomShell(nShell)) ! max_ang_mom(iNuc) = max(max_ang_mom(iNuc),TotAngMomShell(nShell))
enddo ! enddo
!------------------------------------------------------------------------ ! !------------------------------------------------------------------------
! End loop over shells ! ! End loop over shells
!------------------------------------------------------------------------ ! !------------------------------------------------------------------------
write(*,'(A28)') '------------------' ! write(*,'(A28)') '------------------'
! print*,'maximum angular momemtum for atom n. ',iNuc,' = ' ! ! print*,'maximum angular momemtum for atom n. ',iNuc,' = '
! print*,max_ang_mom(iNuc) ! ! print*,max_ang_mom(iNuc)
! print*,'maximum exponent for atom n. ',iNuc,' = ' ! ! print*,'maximum exponent for atom n. ',iNuc,' = '
! print*,max_exponent(iNuc) ! ! print*,max_exponent(iNuc)
! print*,'minimum exponent for atom n. ',iNuc,' = ' ! ! print*,'minimum exponent for atom n. ',iNuc,' = '
! print*,min_exponent(iNuc,1:max_ang_mom(iNuc)+1) ! ! print*,min_exponent(iNuc,1:max_ang_mom(iNuc)+1)
enddo ! enddo
!------------------------------------------------------------------------ ! !------------------------------------------------------------------------
! End loop over atoms ! ! End loop over atoms
!------------------------------------------------------------------------ ! !------------------------------------------------------------------------
! Total number of shells ! ! Total number of shells
write(*,'(A28,1X,I16)') 'Number of shells',nShell ! write(*,'(A28,1X,I16)') 'Number of shells',nShell
write(*,'(A28)') '------------------' ! write(*,'(A28)') '------------------'
write(*,*) ! write(*,*)
! Close file with basis set specification ! ! Close file with basis set specification
close(unit=2) ! close(unit=2)
! Calculate number of basis functions ! Calculate number of basis functions
nBas = 0 ! nBas = 0
do iShell=1,nShell ! do iShell=1,nShell
nBas = nBas + (TotAngMomShell(iShell)*TotAngMomShell(iShell) + 3*TotAngMomShell(iShell) + 2)/2 ! nBas = nBas + (TotAngMomShell(iShell)*TotAngMomShell(iShell) + 3*TotAngMomShell(iShell) + 2)/2
enddo ! enddo
write(*,'(A28)') '------------------' ! write(*,'(A28)') '------------------'
write(*,'(A28,1X,I16)') 'Number of basis functions',NBas ! write(*,'(A28,1X,I16)') 'Number of basis functions',NBas
write(*,'(A28)') '------------------' ! write(*,'(A28)') '------------------'
write(*,*) ! write(*,*)
open(unit=3,file='int/nBas.dat')
read(3,*) nBas
close(unit=3)
! Number of virtual orbitals ! Number of virtual orbitals