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CCD coded

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This commit is contained in:
Pierre-Francois Loos 2019-03-15 09:58:53 +01:00
parent cd9bf9aaba
commit 51920c0ada
6 changed files with 37 additions and 8 deletions
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4
input/int
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@ -7,8 +7,8 @@
# One-electron integrals: Ov Kin Nuc # One-electron integrals: Ov Kin Nuc
T T T T T T
# Two-electron integrals: ERI F12 Yuk Erf # Two-electron integrals: ERI F12 Yuk Erf
T T T T T F F F
# Three-electron integrals: Type1 Type2 Type3 # Three-electron integrals: Type1 Type2 Type3
T F F F F F
# Four-electron integrals: Type1 Type2 Type3 # Four-electron integrals: Type1 Type2 Type3
F F F F F F

5
input/methods
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@ -1,7 +1,9 @@
# HF MOM # HF MOM
T F T F
# MP2 MP3 MP2-F12 # MP2 MP3 MP2-F12
T F T T F F
# CCD CCSD CCSD(T)
T F F
# CIS TDHF ADC # CIS TDHF ADC
F F F F F F
# GF2 GF3 # GF2 GF3
@ -10,4 +12,3 @@
F F F F F F
# MCMP2 # MCMP2
F F

18
src/MCQC/MCQC.f90
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@ -5,6 +5,7 @@ program MCQC
logical :: doHF,doMOM logical :: doHF,doMOM
logical :: doMP2,doMP3,doMP2F12 logical :: doMP2,doMP3,doMP2F12
logical :: doCC
logical :: doCIS,doTDHF,doADC logical :: doCIS,doTDHF,doADC
logical :: doGF2,doGF3 logical :: doGF2,doGF3
logical :: doG0W0,doevGW,doqsGW logical :: doG0W0,doevGW,doqsGW
@ -29,6 +30,7 @@ program MCQC
double precision :: start_HF ,end_HF ,t_HF double precision :: start_HF ,end_HF ,t_HF
double precision :: start_MOM ,end_MOM ,t_MOM double precision :: start_MOM ,end_MOM ,t_MOM
double precision :: start_CC ,end_CC ,t_CC
double precision :: start_CIS ,end_CIS ,t_CIS double precision :: start_CIS ,end_CIS ,t_CIS
double precision :: start_TDHF ,end_TDHF ,t_TDHF double precision :: start_TDHF ,end_TDHF ,t_TDHF
double precision :: start_ADC ,end_ADC ,t_ADC double precision :: start_ADC ,end_ADC ,t_ADC
@ -78,6 +80,7 @@ program MCQC
call read_methods(doHF,doMOM, & call read_methods(doHF,doMOM, &
doMP2,doMP3,doMP2F12, & doMP2,doMP3,doMP2F12, &
doCC, &
doCIS,doTDHF,doADC, & doCIS,doTDHF,doADC, &
doGF2,doGF3, & doGF2,doGF3, &
doG0W0,doevGW,doqsGW, & doG0W0,doevGW,doqsGW, &
@ -250,6 +253,21 @@ program MCQC
write(*,*) write(*,*)
endif endif
!------------------------------------------------------------------------
! Perform CC calculation
!------------------------------------------------------------------------
if(doCC) then
call cpu_time(start_CC)
call CC(nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF)
call cpu_time(end_CC)
t_CC = end_CC - start_CC
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CC = ',t_CC,' seconds'
write(*,*)
endif
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute CIS excitations ! Compute CIS excitations

8
src/MCQC/MP2F12.f90
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@ -121,11 +121,11 @@ subroutine MP2F12(nBas,nC,nO,nV,ERI,F12,Yuk,FC,EHF,EcMP2,c,EcMP2F12)
write(*,'(A32)') ' MP2-F12 calculation ' write(*,'(A32)') ' MP2-F12 calculation '
write(*,'(A32)') '-----------------------' write(*,'(A32)') '-----------------------'
write(*,'(A32,1X,F16.10)') ' MP2 ',EcMP2 write(*,'(A32,1X,F16.10)') ' MP2 ',EcMP2
write(*,'(A32,1X,F16.10)') ' MP2-F12 E(2) ',EcMP2F12(1) write(*,'(A32,1X,F16.10)') ' MP2-F12 E(2) ',-EcMP2F12(1)
write(*,'(A32,1X,F16.10)') ' MP2-F12 E(3) ',EcMP2F12(2) write(*,'(A32,1X,F16.10)') ' MP2-F12 E(3) ',-EcMP2F12(2)
write(*,'(A32,1X,F16.10)') ' MP2-F12 E(4) ',EcMP2F12(3) write(*,'(A32,1X,F16.10)') ' MP2-F12 E(4) ',-EcMP2F12(3)
write(*,'(A32)') '-----------------------' write(*,'(A32)') '-----------------------'
write(*,'(A32,1X,F16.10)') ' Total ',EcMP2+EcMP2F12(1)+EcMP2F12(2)+EcMP2F12(3) write(*,'(A32,1X,F16.10)') ' Total ',EcMP2-EcMP2F12(1)-EcMP2F12(2)-EcMP2F12(3)
write(*,'(A32)') '-----------------------' write(*,'(A32)') '-----------------------'
write(*,*) write(*,*)

10
src/MCQC/read_methods.f90
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@ -1,5 +1,6 @@
subroutine read_methods(doHF,doMOM, & subroutine read_methods(doHF,doMOM, &
doMP2,doMP3,doMP2F12, & doMP2,doMP3,doMP2F12, &
doCC, &
doCIS,doTDHF,doADC, & doCIS,doTDHF,doADC, &
doGF2,doGF3, & doGF2,doGF3, &
doG0W0,doevGW,doqsGW, & doG0W0,doevGW,doqsGW, &
@ -13,6 +14,7 @@ subroutine read_methods(doHF,doMOM, &
logical,intent(out) :: doHF,doMOM logical,intent(out) :: doHF,doMOM
logical,intent(out) :: doMP2,doMP3,doMP2F12 logical,intent(out) :: doMP2,doMP3,doMP2F12
logical,intent(out) :: doCC
logical,intent(out) :: doCIS,doTDHF,doADC logical,intent(out) :: doCIS,doTDHF,doADC
logical,intent(out) :: doGF2,doGF3 logical,intent(out) :: doGF2,doGF3
logical,intent(out) :: doG0W0,doevGW,doqsGW logical,intent(out) :: doG0W0,doevGW,doqsGW
@ -35,6 +37,8 @@ subroutine read_methods(doHF,doMOM, &
doMP3 = .false. doMP3 = .false.
doMP2F12 = .false. doMP2F12 = .false.
doCC = .false.
doCIS = .false. doCIS = .false.
doTDHF = .false. doTDHF = .false.
doADC = .false. doADC = .false.
@ -63,6 +67,12 @@ subroutine read_methods(doHF,doMOM, &
if(answer2 == 'T') doMP3 = .true. if(answer2 == 'T') doMP3 = .true.
if(answer3 == 'T') doMP2F12 = .true. if(answer3 == 'T') doMP2F12 = .true.
! Read CC methods
read(1,*)
read(1,*) answer1
if(answer1 == 'T') doCC = .true.
! Read excited state methods ! Read excited state methods
read(1,*) read(1,*)

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src/xcDFT/.DS_Store vendored
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