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mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:42 +01:00

correcting bug in read_integrals

This commit is contained in:
Pierre-Francois Loos 2019-05-08 08:59:26 +02:00
parent ad3d77cda6
commit bd44ad4ffb
8 changed files with 75 additions and 188 deletions

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@ -1,163 +1,29 @@
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@ -1,14 +1,14 @@
# RHF UHF MOM
T F F
# MP2 MP3 MP2-F12
T F F
F F F
# CCD CCSD CCSD(T)
F F F
# CIS TDHF ADC
T T F
F F F
# GF2 GF3
T F
F F
# G0W0 evGW qsGW
T T F
F F F
# MCMP2
F

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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 16 16 0 0
1 2 2 0 0
# Znuc x y z
X 0.0 0.0 0.0
Be 0.0 0.0 0.0

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@ -1,9 +1,29 @@
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100.5000000 0.0266060
28.4300000 0.0999930
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1.1590000 0.2950740
0.1811000 0.0125870
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441.2000000 -0.0009660
100.5000000 -0.0048310
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P 3 1.00
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P 1 1.00
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D 1 1.00
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@ -6,7 +6,7 @@ FC = gfortran -I$(IDIR)
ifeq ($(DEBUG),1)
FFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
else
FFLAGS = -Wall -Wno-unused -Wno-unused-dummy-argument -O2
FFLAGS = -Wall -Wno-unused -Wno-unused-dummy-argument -O3
endif
LIBS = ~/Dropbox/quack/lib/*.a

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@ -90,7 +90,7 @@ program QuAcK
! Spherium calculation?
doSph = .true.
doSph = .false.
call cpu_time(start_QuAcK)

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@ -36,7 +36,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
! Read overlap integrals
S = 0d0
S(:,:) = 0d0
do
read(8,*,end=8) mu,nu,Ov
S(mu,nu) = Ov
@ -45,15 +45,16 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
! Read kinetic integrals
T = 0d0
T(:,:) = 0d0
do
read(9,*,end=9) mu,nu,Kin
T(mu,nu) = Kin
enddo
9 close(unit=9)
! Read nuclear integrals
V = 0d0
V(:,:) = 0d0
do
read(10,*,end=10) mu,nu,Nuc
V(mu,nu) = Nuc
@ -62,11 +63,11 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
! Define core Hamiltonian
Hc = T + V
Hc(:,:) = T(:,:) + V(:,:)
! Read nuclear integrals
G = 0d0
G(:,:,:,:) = 0d0
do
read(11,*,end=11) mu,nu,la,si,ERI

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@ -41,7 +41,7 @@ subroutine read_integrals_sph(nEl,nBas,S,T,V,Hc,G)
! Read overlap integrals
S = 0d0
S(:,:) = 0d0
do
read(8,*,end=8) mu,nu,Ov
S(mu,nu) = Ov
@ -50,7 +50,7 @@ subroutine read_integrals_sph(nEl,nBas,S,T,V,Hc,G)
! Read kinetic integrals
T = 0d0
T(:,:) = 0d0
do
read(9,*,end=9) mu,nu,Kin
T(mu,nu) = Rinv**2*Kin
@ -59,7 +59,7 @@ subroutine read_integrals_sph(nEl,nBas,S,T,V,Hc,G)
! Read nuclear integrals
V = 0d0
V(:,:) = 0d0
do
read(10,*,end=10) mu,nu,Nuc
V(mu,nu) = Nuc
@ -68,11 +68,11 @@ subroutine read_integrals_sph(nEl,nBas,S,T,V,Hc,G)
! Define core Hamiltonian
Hc = T + V
Hc(:,:) = T(:,:) + V(:,:)
! Read nuclear integrals
G = 0d0
G(:,:,:,:) = 0d0
do
read(11,*,end=11) mu,nu,la,si,ERI