mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
IntPak read geom fixed
This commit is contained in:
parent
84e906db3e
commit
d27591b14c
@ -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
|
|
||||||
@ -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
|
||||||
|
|||||||
@ -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
46
input/basis
@ -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
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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
46
input/weight
@ -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
|
||||||
|
|||||||
@ -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)') &
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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(*,*)
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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
|
||||||
|
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user