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IntPak read geom fixed

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This commit is contained in:
Pierre-Francois Loos 2019-03-31 22:28:04 +02:00
parent 84e906db3e
commit d27591b14c
15 changed files with 82 additions and 73 deletions
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5
examples/molecule.BN.1.2
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@ -1,5 +0,0 @@
# nAt nEl nCore nRyd
2 12 4 0
# Znuc x y z
5. 0. 0. 0.6
7. 0. 0. -0.6

2
examples/molecule.Be
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 2 2 0 0 1 2 2 0 0
# Znuc x y z # Znuc x y z
Be 0.0 0.0 0.0 Be 0.0 0.0 0.0

6
examples/molecule.sph
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@ -1,4 +1,4 @@
# nAt nEl nCore nRyd # nAt nEla nElb nCore nRyd
1 2 0 0 1 1 1 0 0
# Znuc x y z # Znuc x y z
0. 0.0 0.0 0.0 X 0.0 0.0 0.0

46
input/basis
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@ -1,29 +1,29 @@
1 6 1 6
S 8 1.00 S 8 1.00
1469.0000000 0.0007660 2940.0000000 0.0006800
220.5000000 0.0058920 441.2000000 0.0052360
50.2600000 0.0296710 100.5000000 0.0266060
14.2400000 0.1091800 28.4300000 0.0999930
4.5810000 0.2827890 9.1690000 0.2697020
1.5800000 0.4531230 3.1960000 0.4514690
0.5640000 0.2747740 1.1590000 0.2950740
0.0734500 0.0097510 0.1811000 0.0125870
S 8 1.00 S 8 1.00
1469.0000000 -0.0001200 2940.0000000 -0.0001230
220.5000000 -0.0009230 441.2000000 -0.0009660
50.2600000 -0.0046890 100.5000000 -0.0048310
14.2400000 -0.0176820 28.4300000 -0.0193140
4.5810000 -0.0489020 9.1690000 -0.0532800
1.5800000 -0.0960090 3.1960000 -0.1207230
0.5640000 -0.1363800 1.1590000 -0.1334350
0.0734500 0.5751020 0.1811000 0.5307670
S 1 1.00 S 1 1.00
0.0280500 1.0000000 0.0589000 1.0000000
P 3 1.00 P 3 1.00
1.5340000 0.0227840 3.6190000 0.0291110
0.2749000 0.1391070 0.7110000 0.1693650
0.0736200 0.5003750 0.1951000 0.5134580
P 1 1.00 P 1 1.00
0.0240300 1.0000000 0.0601800 1.0000000
D 1 1.00 D 1 1.00
0.1239000 1.0000000 0.2380000 1.0000000

4
input/methods
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@ -1,5 +1,5 @@
# RHF UHF MOM # RHF UHF MOM
F T F T F F
# MP2 MP3 MP2-F12 # MP2 MP3 MP2-F12
F F F F F F
# CCD CCSD CCSD(T) # CCD CCSD CCSD(T)
@ -9,6 +9,6 @@
# GF2 GF3 # GF2 GF3
F F F F
# G0W0 evGW qsGW # G0W0 evGW qsGW
F F F T T F
# MCMP2 # MCMP2
F F

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 2 1 0 0 1 2 2 0 0
# Znuc x y z # Znuc x y z
Li 0.0 0.0 0.0 Be 0.0 0.0 0.0

2
input/options
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@ -9,6 +9,6 @@
# GF: maxSCF thresh DIIS n_diis renormalization # GF: maxSCF thresh DIIS n_diis renormalization
64 0.00001 T 5 3 64 0.00001 T 5 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
64 0.00001 T 15 F F F F F F F 64 0.00001 T 5 F F F F F F F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

46
input/weight
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@ -1,29 +1,29 @@
1 6 1 6
S 8 1.00 S 8 1.00
1469.0000000 0.0007660 2940.0000000 0.0006800
220.5000000 0.0058920 441.2000000 0.0052360
50.2600000 0.0296710 100.5000000 0.0266060
14.2400000 0.1091800 28.4300000 0.0999930
4.5810000 0.2827890 9.1690000 0.2697020
1.5800000 0.4531230 3.1960000 0.4514690
0.5640000 0.2747740 1.1590000 0.2950740
0.0734500 0.0097510 0.1811000 0.0125870
S 8 1.00 S 8 1.00
1469.0000000 -0.0001200 2940.0000000 -0.0001230
220.5000000 -0.0009230 441.2000000 -0.0009660
50.2600000 -0.0046890 100.5000000 -0.0048310
14.2400000 -0.0176820 28.4300000 -0.0193140
4.5810000 -0.0489020 9.1690000 -0.0532800
1.5800000 -0.0960090 3.1960000 -0.1207230
0.5640000 -0.1363800 1.1590000 -0.1334350
0.0734500 0.5751020 0.1811000 0.5307670
S 1 1.00 S 1 1.00
0.0280500 1.0000000 0.0589000 1.0000000
P 3 1.00 P 3 1.00
1.5340000 0.0227840 3.6190000 0.0291110
0.2749000 0.1391070 0.7110000 0.1693650
0.0736200 0.5003750 0.1951000 0.5134580
P 1 1.00 P 1 1.00
0.0240300 1.0000000 0.0601800 1.0000000
D 1 1.00 D 1 1.00
0.1239000 1.0000000 0.2380000 1.0000000

2
src/IntPak/Compute2eInt.f90
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@ -248,6 +248,7 @@ subroutine Compute2eInt(debug,chemist_notation,iType,nShell, &
if(chemist_notation) then if(chemist_notation) then
write(iFile,'(I6,I6,I6,I6,F20.15)') iBasA1,iBasB1,iBasA2,iBasB2,c2eInt write(iFile,'(I6,I6,I6,I6,F20.15)') iBasA1,iBasB1,iBasA2,iBasB2,c2eInt
! write(iFile,'(F20.15,I6,I6,I6,I6)') c2eInt,iBasA1,iBasB1,iBasA2,iBasB2
if(debug) then if(debug) then
write(*,'(A10,1X,F16.10,1X,I6,1X,I6,1X,I6,1X,I6)') & write(*,'(A10,1X,F16.10,1X,I6,1X,I6,1X,I6,1X,I6)') &
@ -257,6 +258,7 @@ subroutine Compute2eInt(debug,chemist_notation,iType,nShell, &
else else
write(iFile,'(I6,I6,I6,I6,F20.15)') iBasA1,iBasA2,iBasB1,iBasB2,c2eInt write(iFile,'(I6,I6,I6,I6,F20.15)') iBasA1,iBasA2,iBasB1,iBasB2,c2eInt
! write(iFile,'(F20.15,I6,I6,I6,I6)') c2eInt,iBasA1,iBasA2,iBasB1,iBasB2
if(debug) then if(debug) then
write(*,'(A10,1X,F16.10,1X,I6,1X,I6,1X,I6,1X,I6)') & write(*,'(A10,1X,F16.10,1X,I6,1X,I6,1X,I6,1X,I6)') &

1
src/IntPak/ComputeKin.f90
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@ -136,6 +136,7 @@ subroutine ComputeKin(debug,nShell, &
nSigcKin = nSigcKin + 1 nSigcKin = nSigcKin + 1
t_cKin = end_cKin - start_cKin t_cKin = end_cKin - start_cKin
write(9,'(I6,I6,F20.15)') iBasA,iBasB,cKin write(9,'(I6,I6,F20.15)') iBasA,iBasB,cKin
! write(9,'(F20.15,I6,I6)') cKin,iBasA,iBasB
if(debug) then if(debug) then
write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|T|b) = ',cKin,iBasA,iBasB write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|T|b) = ',cKin,iBasA,iBasB
end if end if

1
src/IntPak/ComputeNuc.f90
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@ -160,6 +160,7 @@ subroutine ComputeNuc(debug,nShell, &
nSigcNuc = nSigcNuc + 1 nSigcNuc = nSigcNuc + 1
t_cNuc = end_cNuc - start_cNuc t_cNuc = end_cNuc - start_cNuc
write(10,'(I6,I6,F20.15)') iBasA,iBasB,cNuc write(10,'(I6,I6,F20.15)') iBasA,iBasB,cNuc
! write(10,'(F20.15,I6,I6)') cNuc,iBasA,iBasB
if(debug) then if(debug) then
write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|V|b) = ',cNuc,iBasA,iBasB write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|V|b) = ',cNuc,iBasA,iBasB
write(*,*) write(*,*)

1
src/IntPak/ComputeOv.f90
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@ -139,6 +139,7 @@ subroutine ComputeOv(debug,nBas,nShell, &
nSigcOv = nSigcOv + 1 nSigcOv = nSigcOv + 1
t_cOv = end_cOv - start_cOv t_cOv = end_cOv - start_cOv
write(8,'(I6,I6,F20.15)') iBasA,iBasB,cOv write(8,'(I6,I6,F20.15)') iBasA,iBasB,cOv
! write(8,'(F20.15,I6,I6)') cOv,iBasA,iBasB
if(debug) then if(debug) then
write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|b) = ',cOv,iBasA,iBasB write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|b) = ',cOv,iBasA,iBasB
end if end if

2
src/IntPak/IntPak.f90
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@ -19,7 +19,7 @@ program IntPak
logical :: do4eInt(n4eInt) logical :: do4eInt(n4eInt)
integer :: nNuc,nBas,iType integer :: nNuc,nBas,iType
integer :: nEl,nO,nV,nC,nR integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin),nS(nspin)
double precision :: ExpS double precision :: ExpS
double precision :: ENuc double precision :: ENuc
integer :: KG integer :: KG

31
src/utils/elements.f90
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@ -23,18 +23,27 @@ function element_number(element_name)
integer :: ielement integer :: ielement
!===== !=====
ielement=1 ielement = 1
do while( ADJUSTL(element_name) /= ADJUSTL(element_list(ielement)) )
if( ielement == nelement_max ) then
write(*,'(a,a)') ' Input symbol ',element_name
write(*,'(a,i3,a)') ' Element symbol is not one of first ',nelement_max,' elements'
write(*,*) '!!! element symbol not understood !!!'
stop
endif
ielement = ielement + 1
enddo
element_number = ielement if(ADJUSTL(element_name) == ADJUSTL('X')) then
element_number = 0
else
do while( ADJUSTL(element_name) /= ADJUSTL(element_list(ielement)) )
if( ielement == nelement_max ) then
write(*,'(a,a)') ' Input symbol ',element_name
write(*,'(a,i3,a)') ' Element symbol is not one of first ',nelement_max,' elements'
write(*,*) '!!! element symbol not understood !!!'
stop
end if
ielement = ielement + 1
end do
element_number = ielement
end if
end function element_number end function element_number

2
src/utils/read_geometry.f90
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@ -33,7 +33,7 @@ subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
do i=1,nNuc do i=1,nNuc
read(1,*) El,rNuc(i,1),rNuc(i,2),rNuc(i,3) read(1,*) El,rNuc(i,1),rNuc(i,2),rNuc(i,3)
ZNuc(i) = element_number(El) ZNuc(i) = dble(element_number(El))
enddo enddo
! Compute nuclear repulsion energy ! Compute nuclear repulsion energy