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RHF in nOrb representation has been tested

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This commit is contained in:
Abdallah Ammar 2024-09-01 13:50:29 +02:00
parent c25e934e8b
commit 5925fb73bc
30 changed files with 709 additions and 685 deletions
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36
src/AOtoMO/AOtoMO.f90
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@ -1,36 +1,30 @@
subroutine AOtoMO(nBas_AOs, nBas_MOs, C, M_AOs, M_MOs) subroutine AOtoMO(nBas, nOrb, C, M_AOs, M_MOs)
! Perform AO to MO transformation of a matrix M_AOs for given coefficients c ! Perform AO to MO transformation of a matrix M_AOs for given coefficients c
! M_MOs = C.T M_AOs C ! M_MOs = C.T M_AOs C
implicit none implicit none
! Input variables integer, intent(in) :: nBas, nOrb
double precision, intent(in) :: C(nBas,nOrb)
double precision, intent(in) :: M_AOs(nBas,nBas)
integer,intent(in) :: nBas_AOs, nBas_MOs double precision, intent(out) :: M_MOs(nOrb,nOrb)
double precision,intent(in) :: C(nBas_AOs,nBas_MOs)
double precision,intent(in) :: M_AOs(nBas_AOs,nBas_AOs)
! Local variables double precision, allocatable :: AC(:,:)
double precision,allocatable :: AC(:,:) allocate(AC(nBas,nOrb))
! Output variables
double precision,intent(out) :: M_MOs(nBas_MOs,nBas_MOs)
allocate(AC(nBas_AOs,nBas_MOs))
!AC = matmul(M_AOs, C) !AC = matmul(M_AOs, C)
!M_MOs = matmul(transpose(C), AC) !M_MOs = matmul(transpose(C), AC)
call dgemm("N", "N", nBas_AOs, nBas_MOs, nBas_AOs, 1.d0, & call dgemm("N", "N", nBas, nOrb, nBas, 1.d0, &
M_AOs(1,1), nBas_AOs, C(1,1), nBas_AOs, & M_AOs(1,1), nBas, C(1,1), nBas, &
0.d0, AC(1,1), nBas_AOs) 0.d0, AC(1,1), nBas)
call dgemm("T", "N", nBas_MOs, nBas_MOs, nBas_AOs, 1.d0, & call dgemm("T", "N", nOrb, nOrb, nBas, 1.d0, &
C(1,1), nBas_AOs, AC(1,1), nBas_AOs, & C(1,1), nBas, AC(1,1), nBas, &
0.d0, M_MOs(1,1), nBas_MOs) 0.d0, M_MOs(1,1), nOrb)
deallocate(AC) deallocate(AC)

40
src/AOtoMO/AOtoMO_ERI_RHF.f90
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@ -1,7 +1,7 @@
! --- ! ---
subroutine AOtoMO_ERI_RHF(nBas_AOs, nBas_MOs, c, ERI_AO, ERI_MO) subroutine AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO)
! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm ! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm
@ -10,9 +10,9 @@ subroutine AOtoMO_ERI_RHF(nBas_AOs, nBas_MOs, c, ERI_AO, ERI_MO)
! Input variables ! Input variables
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: c(nBas_AOs,nBas_MOs) double precision,intent(in) :: c(nBas,nOrb)
! Local variables ! Local variables
@ -21,35 +21,35 @@ subroutine AOtoMO_ERI_RHF(nBas_AOs, nBas_MOs, c, ERI_AO, ERI_MO)
! Output variables ! Output variables
double precision,intent(out) :: ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs) double precision,intent(out) :: ERI_MO(nOrb,nOrb,nOrb,nOrb)
! Memory allocation ! Memory allocation
allocate(a2(nBas_AOs,nBas_AOs,nBas_AOs,nBas_MOs)) allocate(a2(nBas,nBas,nBas,nOrb))
allocate(a1(nBas_AOs,nBas_AOs,nBas_MOs,nBas_MOs)) allocate(a1(nBas,nBas,nOrb,nOrb))
! Four-index transform via semi-direct O(N^5) algorithm ! Four-index transform via semi-direct O(N^5) algorithm
call dgemm( 'T', 'N', nBas_AOs*nBas_AOs*nBas_AOs, nBas_MOs, nBas_AOs, 1.d0 & call dgemm( 'T', 'N', nBas*nBas*nBas, nOrb, nBas, 1.d0 &
, ERI_AO(1,1,1,1), nBas_AOs, c(1,1), nBas_AOs & , ERI_AO(1,1,1,1), nBas, c(1,1), nBas &
, 0.d0, a2(1,1,1,1), nBas_AOs*nBas_AOs*nBas_AOs) , 0.d0, a2(1,1,1,1), nBas*nBas*nBas)
call dgemm( 'T', 'N', nBas_AOs*nBas_AOs*nBas_MOs, nBas_MOs, nBas_AOs, 1.d0 & call dgemm( 'T', 'N', nBas*nBas*nOrb, nOrb, nBas, 1.d0 &
, a2(1,1,1,1), nBas_AOs, c(1,1), nBas_AOs & , a2(1,1,1,1), nBas, c(1,1), nBas &
, 0.d0, a1(1,1,1,1), nBas_AOs*nBas_AOs*nBas_MOs) , 0.d0, a1(1,1,1,1), nBas*nBas*nOrb)
deallocate(a2) deallocate(a2)
allocate(a2(nBas_AOs,nBas_MOs,nBas_MOs,nBas_MOs)) allocate(a2(nBas,nOrb,nOrb,nOrb))
call dgemm( 'T', 'N', nBas_AOs*nBas_MOs*nBas_MOs, nBas_MOs, nBas_AOs, 1.d0 & call dgemm( 'T', 'N', nBas*nOrb*nOrb, nOrb, nBas, 1.d0 &
, a1(1,1,1,1), nBas_AOs, c(1,1), nBas_AOs & , a1(1,1,1,1), nBas, c(1,1), nBas &
, 0.d0, a2(1,1,1,1), nBas_AOs*nBas_MOs*nBas_MOs) , 0.d0, a2(1,1,1,1), nBas*nOrb*nOrb)
deallocate(a1) deallocate(a1)
call dgemm( 'T', 'N', nBas_MOs*nBas_MOs*nBas_MOs, nBas_MOs, nBas_AOs, 1.d0 & call dgemm( 'T', 'N', nOrb*nOrb*nOrb, nOrb, nBas, 1.d0 &
, a2(1,1,1,1), nBas_AOs, c(1,1), nBas_AOs & , a2(1,1,1,1), nBas, c(1,1), nBas &
, 0.d0, ERI_MO(1,1,1,1), nBas_MOs*nBas_MOs*nBas_MOs) , 0.d0, ERI_MO(1,1,1,1), nOrb*nOrb*nOrb)
deallocate(a2) deallocate(a2)

51
src/AOtoMO/MOtoAO.f90
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@ -1,47 +1,38 @@
subroutine MOtoAO(nBas_AOs, nBas_MOs, S, C, M_MOs, M_AOs) subroutine MOtoAO(nBas, nOrb, S, C, M_MOs, M_AOs)
! Perform MO to AO transformation of a matrix M_AOs for a given metric S ! Perform MO to AO transformation of a matrix M_AOs for a given metric S
! and coefficients c ! and coefficients c
! !
! M_AOs = S C M_MOs (S C).T ! M_AOs = S C M_MOs (S C).T
!
implicit none implicit none
! Input variables integer, intent(in) :: nBas, nOrb
double precision, intent(in) :: S(nBas,nBas)
double precision, intent(in) :: C(nBas,nOrb)
double precision, intent(in) :: M_MOs(nOrb,nOrb)
double precision, intent(out) :: M_AOs(nBas,nBas)
integer,intent(in) :: nBas_AOs, nBas_MOs double precision, allocatable :: SC(:,:),BSC(:,:)
double precision,intent(in) :: S(nBas_AOs,nBas_AOs)
double precision,intent(in) :: C(nBas_AOs,nBas_MOs)
double precision,intent(in) :: M_MOs(nBas_MOs,nBas_MOs)
! Local variables
double precision,allocatable :: SC(:,:),BSC(:,:) allocate(SC(nBas,nOrb), BSC(nOrb,nBas))
! Output variables
double precision,intent(out) :: M_AOs(nBas_AOs,nBas_AOs)
! Memory allocation
allocate(SC(nBas_AOs,nBas_MOs), BSC(nBas_MOs,nBas_AOs))
!SC = matmul(S, C) !SC = matmul(S, C)
!BSC = matmul(M_MOs, transpose(SC)) !BSC = matmul(M_MOs, transpose(SC))
!M_AOs = matmul(SC, BSC) !M_AOs = matmul(SC, BSC)
call dgemm("N", "N", nBas_AOs, nBas_MOs, nBas_AOs, 0.d0, & call dgemm("N", "N", nBas, nOrb, nBas, 1.d0, &
S(1,1), nBas_AOs, C(1,1), nBas_AOs, & S(1,1), nBas, C(1,1), nBas, &
1.d0, SC(1,1), nBas_AOs) 0.d0, SC(1,1), nBas)
call dgemm("N", "T", nBas_MOs, nBas_AOs, nBas_MOs, 0.d0, & call dgemm("N", "T", nOrb, nBas, nOrb, 1.d0, &
M_MOs(1,1), nBas_MOs, SC(1,1), nBas_AOs, & M_MOs(1,1), nOrb, SC(1,1), nBas, &
1.d0, BSC(1,1), nBas_MOs) 0.d0, BSC(1,1), nOrb)
call dgemm("N", "N", nBas_AOs, nBas_AOs, nBas_MOs, 0.d0, & call dgemm("N", "N", nBas, nBas, nOrb, 1.d0, &
SC(1,1), nBas_AOs, BSC(1,1), nBas_MOs, & SC(1,1), nBas, BSC(1,1), nOrb, &
1.d0, M_AOs(1,1), nBas_AOs) 0.d0, M_AOs(1,1), nBas)
deallocate(SC, BSC) deallocate(SC, BSC)

28
src/CC/RCC.f90
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@ -2,7 +2,7 @@
! --- ! ---
subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, docrCCD, dolCCD, & subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, docrCCD, dolCCD, &
maxSCF, thresh, max_diis, nBas_AOs, nBas_MOs, nC, nO, nV, nR, Hc, ERI, ENuc, ERHF, eHF, cHF) maxSCF, thresh, max_diis, nBas, nOrb, nC, nO, nV, nR, Hc, ERI, ENuc, ERHF, eHF, cHF)
! Coupled-cluster module ! Coupled-cluster module
@ -27,17 +27,17 @@ subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, d
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
integer,intent(in) :: nR integer,intent(in) :: nR
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas_MOs) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs) double precision,intent(in) :: cHF(nBas,nOrb)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: ERI(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs) double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
! Local variables ! Local variables
@ -50,7 +50,7 @@ subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, d
if(doCCD) then if(doCCD) then
call wall_time(start_CC) call wall_time(start_CC)
call CCD(dotest,maxSCF,thresh,max_diis,nBas_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF) call CCD(dotest,maxSCF,thresh,max_diis,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -66,7 +66,7 @@ subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, d
if(doDCD) then if(doDCD) then
call wall_time(start_CC) call wall_time(start_CC)
call DCD(dotest,maxSCF,thresh,max_diis,nBas_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF) call DCD(dotest,maxSCF,thresh,max_diis,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -84,7 +84,7 @@ subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, d
if(doCCSD) then if(doCCSD) then
call wall_time(start_CC) call wall_time(start_CC)
call CCSD(dotest,maxSCF,thresh,max_diis,doCCSDT,nBas_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF) call CCSD(dotest,maxSCF,thresh,max_diis,doCCSDT,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -100,7 +100,7 @@ subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, d
if(dodrCCD) then if(dodrCCD) then
call wall_time(start_CC) call wall_time(start_CC)
call drCCD(dotest,maxSCF,thresh,max_diis,nBas_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF) call drCCD(dotest,maxSCF,thresh,max_diis,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -116,7 +116,7 @@ subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, d
if(dorCCD) then if(dorCCD) then
call wall_time(start_CC) call wall_time(start_CC)
call rCCD(dotest,maxSCF,thresh,max_diis,nBas_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF) call rCCD(dotest,maxSCF,thresh,max_diis,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -132,7 +132,7 @@ subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, d
if(docrCCD) then if(docrCCD) then
call wall_time(start_CC) call wall_time(start_CC)
call crCCD(dotest,maxSCF,thresh,max_diis,nBas_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF) call crCCD(dotest,maxSCF,thresh,max_diis,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -148,7 +148,7 @@ subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, d
if(dolCCD) then if(dolCCD) then
call wall_time(start_CC) call wall_time(start_CC)
call lCCD(dotest,maxSCF,thresh,max_diis,nBas_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF) call lCCD(dotest,maxSCF,thresh,max_diis,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -164,7 +164,7 @@ subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, d
if(dopCCD) then if(dopCCD) then
call wall_time(start_CC) call wall_time(start_CC)
call pCCD(dotest, maxSCF, thresh, max_diis, nBas_AOs, nBas_MOs, & call pCCD(dotest, maxSCF, thresh, max_diis, nBas, nOrb, &
nC, nO, nV, nR, Hc, ERI, ENuc, ERHF, eHF, cHF) nC, nO, nV, nR, Hc, ERI, ENuc, ERHF, eHF, cHF)
call wall_time(end_CC) call wall_time(end_CC)

14
src/CC/pCCD.f90
View File

@ -1,7 +1,7 @@
! --- ! ---
subroutine pCCD(dotest, maxSCF, thresh, max_diis, nBas_AOs, nBas_MOs, & subroutine pCCD(dotest, maxSCF, thresh, max_diis, nBas, nOrb, &
nC, nO, nV, nR, Hc, ERI, ENuc, ERHF, eHF, cHF) nC, nO, nV, nR, Hc, ERI, ENuc, ERHF, eHF, cHF)
! pair CCD module ! pair CCD module
@ -16,12 +16,12 @@ subroutine pCCD(dotest, maxSCF, thresh, max_diis, nBas_AOs, nBas_MOs, &
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
integer,intent(in) :: nBas_AOs, nBas_MOs, nC, nO, nV, nR integer,intent(in) :: nBas, nOrb, nC, nO, nV, nR
double precision,intent(in) :: ENuc,ERHF double precision,intent(in) :: ENuc,ERHF
double precision,intent(in) :: eHF(nBas_MOs) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs) double precision,intent(in) :: cHF(nBas,nOrb)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: ERI(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs) double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
! Local variables ! Local variables
@ -94,7 +94,7 @@ subroutine pCCD(dotest, maxSCF, thresh, max_diis, nBas_AOs, nBas_MOs, &
allocate(eO(O),eV(V),delta_OV(O,V)) allocate(eO(O),eV(V),delta_OV(O,V))
eO(:) = eHF(nC+1:nO) eO(:) = eHF(nC+1:nO)
eV(:) = eHF(nO+1:nBas_MOs-nR) eV(:) = eHF(nO+1:nOrb-nR)
call form_delta_OV(nC,nO,nV,nR,eO,eV,delta_OV) call form_delta_OV(nC,nO,nV,nR,eO,eV,delta_OV)

18
src/CI/RCI.f90
View File

@ -1,7 +1,7 @@
! --- ! ---
subroutine RCI(dotest, doCIS, doCIS_D, doCID, doCISD, doFCI, singlet, triplet, nBas_MOs, & subroutine RCI(dotest, doCIS, doCIS_D, doCID, doCISD, doFCI, singlet, triplet, nOrb, &
nC, nO, nV, nR, nS, ERI, dipole_int, epsHF, EHF) nC, nO, nV, nR, nS, ERI, dipole_int, epsHF, EHF)
! Configuration interaction module ! Configuration interaction module
@ -21,16 +21,16 @@ subroutine RCI(dotest, doCIS, doCIS_D, doCID, doCISD, doFCI, singlet, triplet, n
logical,intent(in) :: singlet logical,intent(in) :: singlet
logical,intent(in) :: triplet logical,intent(in) :: triplet
integer,intent(in) :: nBas_MOs integer,intent(in) :: nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
integer,intent(in) :: nR integer,intent(in) :: nR
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: EHF double precision,intent(in) :: EHF
double precision,intent(in) :: epsHF(nBas_MOs) double precision,intent(in) :: epsHF(nOrb)
double precision,intent(in) :: ERI(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs) double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: dipole_int(nBas_MOs,nBas_MOs,ncart) double precision,intent(in) :: dipole_int(nOrb,nOrb,ncart)
! Local variables ! Local variables
@ -43,7 +43,7 @@ subroutine RCI(dotest, doCIS, doCIS_D, doCID, doCISD, doFCI, singlet, triplet, n
if(doCIS) then if(doCIS) then
call wall_time(start_CI) call wall_time(start_CI)
call RCIS(dotest,singlet,triplet,doCIS_D,nBas_MOs,nC,nO,nV,nR,nS,ERI,dipole_int,epsHF) call RCIS(dotest,singlet,triplet,doCIS_D,nOrb,nC,nO,nV,nR,nS,ERI,dipole_int,epsHF)
call wall_time(end_CI) call wall_time(end_CI)
t_CI = end_CI - start_CI t_CI = end_CI - start_CI
@ -59,7 +59,7 @@ subroutine RCI(dotest, doCIS, doCIS_D, doCID, doCISD, doFCI, singlet, triplet, n
if(doCID) then if(doCID) then
call wall_time(start_CI) call wall_time(start_CI)
call CID(dotest,singlet,triplet,nBas_MOs,nC,nO,nV,nR,ERI,epsHF,EHF) call CID(dotest,singlet,triplet,nOrb,nC,nO,nV,nR,ERI,epsHF,EHF)
call wall_time(end_CI) call wall_time(end_CI)
t_CI = end_CI - start_CI t_CI = end_CI - start_CI
@ -75,7 +75,7 @@ subroutine RCI(dotest, doCIS, doCIS_D, doCID, doCISD, doFCI, singlet, triplet, n
if(doCISD) then if(doCISD) then
call wall_time(start_CI) call wall_time(start_CI)
call CISD(dotest,singlet,triplet,nBas_MOs,nC,nO,nV,nR,ERI,epsHF,EHF) call CISD(dotest,singlet,triplet,nOrb,nC,nO,nV,nR,ERI,epsHF,EHF)
call wall_time(end_CI) call wall_time(end_CI)
t_CI = end_CI - start_CI t_CI = end_CI - start_CI
@ -92,7 +92,7 @@ subroutine RCI(dotest, doCIS, doCIS_D, doCID, doCISD, doFCI, singlet, triplet, n
call wall_time(start_CI) call wall_time(start_CI)
write(*,*) ' FCI is not yet implemented! Sorry.' write(*,*) ' FCI is not yet implemented! Sorry.'
! call FCI(nBas_MOs,nC,nO,nV,nR,ERI,epsHF) ! call FCI(nOrb,nC,nO,nV,nR,ERI,epsHF)
call wall_time(end_CI) call wall_time(end_CI)
t_CI = end_CI - start_CI t_CI = end_CI - start_CI

40
src/GF/RGF.f90
View File

@ -3,7 +3,7 @@
subroutine RGF(dotest, doG0F2, doevGF2, doqsGF2, doufG0F02, doG0F3, doevGF3, renorm, maxSCF, & subroutine RGF(dotest, doG0F2, doevGF2, doqsGF2, doufG0F02, doG0F3, doevGF3, renorm, maxSCF, &
thresh, max_diis, dophBSE, doppBSE, TDA, dBSE, dTDA, singlet, triplet, linearize, & thresh, max_diis, dophBSE, doppBSE, TDA, dBSE, dTDA, singlet, triplet, linearize, &
eta, regularize, nNuc, ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, EHF, & eta, regularize, nNuc, ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, EHF, &
S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, epsHF) S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, epsHF)
! Green's function module ! Green's function module
@ -42,7 +42,7 @@ subroutine RGF(dotest, doG0F2, doevGF2, doqsGF2, doufG0F02, doG0F3, doevGF3, ren
double precision,intent(in) :: rNuc(nNuc,ncart) double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
@ -50,18 +50,18 @@ subroutine RGF(dotest, doG0F2, doevGF2, doqsGF2, doufG0F02, doG0F3, doevGF3, ren
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: EHF double precision,intent(in) :: EHF
double precision,intent(in) :: epsHF(nBas_MOs) double precision,intent(in) :: epsHF(nOrb)
double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs) double precision,intent(in) :: cHF(nBas,nOrb)
double precision,intent(in) :: PHF(nBas_AOs,nBas_AOs) double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas_AOs,nBas_AOs) double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas_AOs,nBas_AOs) double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas_AOs,nBas_MOs) double precision,intent(in) :: X(nBas,nOrb)
double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs) double precision,intent(in) :: ERI_MO(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: dipole_int_AO(nBas_AOs,nBas_AOs,ncart) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_MO(nBas_MOs,nBas_MOs,ncart) double precision,intent(in) :: dipole_int_MO(nOrb,nOrb,ncart)
! Local variables ! Local variables
@ -75,7 +75,7 @@ subroutine RGF(dotest, doG0F2, doevGF2, doqsGF2, doufG0F02, doG0F3, doevGF3, ren
call wall_time(start_GF) call wall_time(start_GF)
call RG0F2(dotest, dophBSE, doppBSE, TDA, dBSE, dTDA, singlet, triplet, & call RG0F2(dotest, dophBSE, doppBSE, TDA, dBSE, dTDA, singlet, triplet, &
linearize, eta, regularize, nBas_MOs, nC, nO, nV, nR, nS, & linearize, eta, regularize, nOrb, nC, nO, nV, nR, nS, &
ENuc, EHF, ERI_MO, dipole_int_MO, epsHF) ENuc, EHF, ERI_MO, dipole_int_MO, epsHF)
call wall_time(end_GF) call wall_time(end_GF)
@ -93,7 +93,7 @@ subroutine RGF(dotest, doG0F2, doevGF2, doqsGF2, doufG0F02, doG0F3, doevGF3, ren
call wall_time(start_GF) call wall_time(start_GF)
call evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, & call evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, &
singlet,triplet,linearize,eta,regularize,nBas_MOs,nC,nO,nV,nR,nS,ENuc,EHF, & singlet,triplet,linearize,eta,regularize,nOrb,nC,nO,nV,nR,nS,ENuc,EHF, &
ERI_MO,dipole_int_MO,epsHF) ERI_MO,dipole_int_MO,epsHF)
call wall_time(end_GF) call wall_time(end_GF)
@ -112,7 +112,7 @@ subroutine RGF(dotest, doG0F2, doevGF2, doqsGF2, doufG0F02, doG0F3, doevGF3, ren
call wall_time(start_GF) call wall_time(start_GF)
call qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, & call qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
dBSE, dTDA, singlet, triplet, eta, regularize, nNuc, ZNuc, & dBSE, dTDA, singlet, triplet, eta, regularize, nNuc, ZNuc, &
rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, EHF, S, & rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, EHF, S, &
X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, epsHF) X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, epsHF)
call wall_time(end_GF) call wall_time(end_GF)
@ -129,7 +129,7 @@ subroutine RGF(dotest, doG0F2, doevGF2, doqsGF2, doufG0F02, doG0F3, doevGF3, ren
if(doufG0F02) then if(doufG0F02) then
call wall_time(start_GF) call wall_time(start_GF)
call ufRG0F02(dotest, nBas_MOs, nC, nO, nV, nR, nS, ENuc, EHF, ERI_MO, epsHF) call ufRG0F02(dotest, nOrb, nC, nO, nV, nR, nS, ENuc, EHF, ERI_MO, epsHF)
call wall_time(end_GF) call wall_time(end_GF)
t_GF = end_GF - start_GF t_GF = end_GF - start_GF
@ -145,7 +145,7 @@ subroutine RGF(dotest, doG0F2, doevGF2, doqsGF2, doufG0F02, doG0F3, doevGF3, ren
if(doG0F3) then if(doG0F3) then
call wall_time(start_GF) call wall_time(start_GF)
call RG0F3(dotest, renorm, nBas_MOs, nC, nO, nV, nR, ERI_MO, epsHF) call RG0F3(dotest, renorm, nOrb, nC, nO, nV, nR, ERI_MO, epsHF)
call wall_time(end_GF) call wall_time(end_GF)
t_GF = end_GF - start_GF t_GF = end_GF - start_GF
@ -161,7 +161,7 @@ subroutine RGF(dotest, doG0F2, doevGF2, doqsGF2, doufG0F02, doG0F3, doevGF3, ren
if(doevGF3) then if(doevGF3) then
call wall_time(start_GF) call wall_time(start_GF)
call evRGF3(dotest, maxSCF, thresh, max_diis, renorm, nBas_MOs, nC, nO, nV, nR, ERI_MO, epsHF) call evRGF3(dotest, maxSCF, thresh, max_diis, renorm, nOrb, nC, nO, nV, nR, ERI_MO, epsHF)
call wall_time(end_GF) call wall_time(end_GF)
t_GF = end_GF - start_GF t_GF = end_GF - start_GF

20
src/GF/print_qsRGF2.f90
View File

@ -1,7 +1,7 @@
! --- ! ---
subroutine print_qsRGF2(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGF, c, & subroutine print_qsRGF2(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGF, c, &
SigC, Z, ENuc, ET, EV, EJ, Ex, Ec, EqsGF, dipole) SigC, Z, ENuc, ET, EV, EJ, Ex, Ec, EqsGF, dipole)
! Print one-electron energies and other stuff for qsGF2 ! Print one-electron energies and other stuff for qsGF2
@ -11,17 +11,17 @@ subroutine print_qsRGF2(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGF, c,
! Input variables ! Input variables
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nSCF integer,intent(in) :: nSCF
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: Conv double precision,intent(in) :: Conv
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
double precision,intent(in) :: eHF(nBas_MOs) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: eGF(nBas_MOs) double precision,intent(in) :: eGF(nOrb)
double precision,intent(in) :: c(nBas_AOs,nBas_MOs) double precision,intent(in) :: c(nBas,nOrb)
double precision,intent(in) :: SigC(nBas_MOs,nBas_MOs) double precision,intent(in) :: SigC(nOrb,nOrb)
double precision,intent(in) :: Z(nBas_MOs) double precision,intent(in) :: Z(nOrb)
double precision,intent(in) :: ET double precision,intent(in) :: ET
double precision,intent(in) :: EV double precision,intent(in) :: EV
double precision,intent(in) :: EJ double precision,intent(in) :: EJ
@ -57,7 +57,7 @@ subroutine print_qsRGF2(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGF, c,
'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|' '|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
do q = 1, nBas_MOs do q = 1, nOrb
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',q,'|',eHF(q)*HaToeV,'|',SigC(q,q)*HaToeV,'|',Z(q),'|',eGF(q)*HaToeV,'|' '|',q,'|',eHF(q)*HaToeV,'|',SigC(q,q)*HaToeV,'|',Z(q),'|',eGF(q)*HaToeV,'|'
end do end do
@ -106,12 +106,12 @@ subroutine print_qsRGF2(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGF, c,
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' qsGF2 MO coefficients' write(*,'(A32)') ' qsGF2 MO coefficients'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call matout(nBas_AOs, nBas_MOs, c) call matout(nBas, nOrb, c)
write(*,*) write(*,*)
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' qsGF2 MO energies' write(*,'(A32)') ' qsGF2 MO energies'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call matout(nBas_MOs, 1, eGF) call matout(nOrb, 1, eGF)
write(*,*) write(*,*)
end if end if

96
src/GF/qsRGF2.f90
View File

@ -3,7 +3,7 @@
subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, & subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
dBSE, dTDA, singlet, triplet, eta, regularize, nNuc, ZNuc, & dBSE, dTDA, singlet, triplet, eta, regularize, nNuc, ZNuc, &
rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, ERHF, & rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, ERHF, &
S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF) S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
! Perform a quasiparticle self-consistent GF2 calculation ! Perform a quasiparticle self-consistent GF2 calculation
@ -33,25 +33,25 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
double precision,intent(in) :: rNuc(nNuc,ncart) double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
integer,intent(in) :: nBas_AOs,nBas_MOs,nC,nO,nV,nR,nS integer,intent(in) :: nBas,nOrb,nC,nO,nV,nR,nS
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas_MOs) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs) double precision,intent(in) :: cHF(nBas,nOrb)
double precision,intent(in) :: PHF(nBas_AOs,nBas_AOs) double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas_AOs,nBas_AOs) double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas_AOs,nBas_AOs) double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas_AOs,nBas_MOs) double precision,intent(in) :: X(nBas,nOrb)
double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(inout):: ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs) double precision,intent(inout):: ERI_MO(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: dipole_int_AO(nBas_AOs,nBas_AOs,ncart) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_MO(nBas_MOs,nBas_MOs,ncart) double precision,intent(in) :: dipole_int_MO(nOrb,nOrb,ncart)
! Local variables ! Local variables
integer :: nSCF integer :: nSCF
integer :: nBas_AOs_Sq integer :: nBas_Sq
integer :: ispin integer :: ispin
integer :: n_diis integer :: n_diis
double precision :: EqsGF2 double precision :: EqsGF2
@ -98,7 +98,7 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
! Stuff ! Stuff
nBas_AOs_Sq = nBas_AOs*nBas_AOs nBas_Sq = nBas*nBas
! TDA ! TDA
@ -109,27 +109,27 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
! Memory allocation ! Memory allocation
allocate(eGF(nBas_MOs)) allocate(eGF(nOrb))
allocate(eOld(nBas_MOs)) allocate(eOld(nOrb))
allocate(c(nBas_AOs,nBas_MOs)) allocate(c(nBas,nOrb))
allocate(cp(nBas_MOs,nBas_MOs)) allocate(cp(nOrb,nOrb))
allocate(Fp(nBas_MOs,nBas_MOs)) allocate(Fp(nOrb,nOrb))
allocate(P(nBas_AOs,nBas_AOs)) allocate(P(nBas,nBas))
allocate(F(nBas_AOs,nBas_AOs)) allocate(F(nBas,nBas))
allocate(J(nBas_AOs,nBas_AOs)) allocate(J(nBas,nBas))
allocate(K(nBas_AOs,nBas_AOs)) allocate(K(nBas,nBas))
allocate(error(nBas_AOs,nBas_AOs)) allocate(error(nBas,nBas))
allocate(Z(nBas_MOs)) allocate(Z(nOrb))
allocate(SigC(nBas_MOs,nBas_MOs)) allocate(SigC(nOrb,nOrb))
allocate(SigCp(nBas_AOs,nBas_AOs)) allocate(SigCp(nBas,nBas))
allocate(error_diis(nBas_AOs_Sq,max_diis)) allocate(error_diis(nBas_Sq,max_diis))
allocate(F_diis(nBas_AOs_Sq,max_diis)) allocate(F_diis(nBas_Sq,max_diis))
! Initialization ! Initialization
@ -157,25 +157,25 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
! Buid Hartree matrix ! Buid Hartree matrix
call Hartree_matrix_AO_basis(nBas_AOs, P, ERI_AO, J) call Hartree_matrix_AO_basis(nBas, P, ERI_AO, J)
! Compute exchange part of the self-energy ! Compute exchange part of the self-energy
call exchange_matrix_AO_basis(nBas_AOs, P, ERI_AO, K) call exchange_matrix_AO_basis(nBas, P, ERI_AO, K)
! AO to MO transformation of two-electron integrals ! AO to MO transformation of two-electron integrals
call AOtoMO_ERI_RHF(nBas_AOs, nBas_MOs, c, ERI_AO, ERI_MO) call AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO)
! Compute self-energy and renormalization factor ! Compute self-energy and renormalization factor
if(regularize) then if(regularize) then
call GF2_reg_self_energy(eta, nBas_MOs, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z) call GF2_reg_self_energy(eta, nOrb, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z)
else else
call GF2_self_energy(eta, nBas_MOs, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z) call GF2_self_energy(eta, nOrb, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z)
end if end if
@ -183,7 +183,7 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
SigC = 0.5d0*(SigC + transpose(SigC)) SigC = 0.5d0*(SigC + transpose(SigC))
call MOtoAO(nBas_AOs, nBas_MOs, S, c, SigC, SigCp) call MOtoAO(nBas, nOrb, S, c, SigC, SigCp)
! Solve the quasi-particle equation ! Solve the quasi-particle equation
@ -197,7 +197,7 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
n_diis = min(n_diis+1, max_diis) n_diis = min(n_diis+1, max_diis)
if(abs(rcond) > 1d-7) then if(abs(rcond) > 1d-7) then
call DIIS_extrapolation(rcond,nBas_AOs_Sq,nBas_AOs_Sq,n_diis,error_diis,F_diis,error,F) call DIIS_extrapolation(rcond,nBas_Sq,nBas_Sq,n_diis,error_diis,F_diis,error,F)
else else
n_diis = 0 n_diis = 0
end if end if
@ -206,7 +206,7 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
Fp = matmul(transpose(X), matmul(F, X)) Fp = matmul(transpose(X), matmul(F, X))
cp(:,:) = Fp(:,:) cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas_MOs, cp, eGF) call diagonalize_matrix(nOrb, cp, eGF)
c = matmul(X, cp) c = matmul(X, cp)
! Compute new density matrix in the AO basis ! Compute new density matrix in the AO basis
@ -224,23 +224,23 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
! Kinetic energy ! Kinetic energy
ET = trace_matrix(nBas_AOs, matmul(P, T)) ET = trace_matrix(nBas, matmul(P, T))
! Potential energy ! Potential energy
EV = trace_matrix(nBas_AOs, matmul(P, V)) EV = trace_matrix(nBas, matmul(P, V))
! Hartree energy ! Hartree energy
EJ = 0.5d0*trace_matrix(nBas_AOs, matmul(P, J)) EJ = 0.5d0*trace_matrix(nBas, matmul(P, J))
! Exchange energy ! Exchange energy
Ex = 0.25d0*trace_matrix(nBas_AOs, matmul(P, K)) Ex = 0.25d0*trace_matrix(nBas, matmul(P, K))
! Correlation energy ! Correlation energy
call RMP2(.false., regularize, nBas_MOs, nC, nO, nV, nR, ERI_MO, ENuc, EqsGF2, eGF, Ec) call RMP2(.false., regularize, nOrb, nC, nO, nV, nR, ERI_MO, ENuc, EqsGF2, eGF, Ec)
! Total energy ! Total energy
@ -251,8 +251,8 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
! Print results ! Print results
!------------------------------------------------------------------------ !------------------------------------------------------------------------
call dipole_moment(nBas_AOs, P, nNuc, ZNuc, rNuc, dipole_int_AO, dipole) call dipole_moment(nBas, P, nNuc, ZNuc, rNuc, dipole_int_AO, dipole)
call print_qsRGF2(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGF, & call print_qsRGF2(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGF, &
c, SigC, Z, ENuc, ET, EV, EJ, Ex, Ec, EqsGF2, dipole) c, SigC, Z, ENuc, ET, EV, EJ, Ex, Ec, EqsGF2, dipole)
end do end do
@ -283,7 +283,7 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
if(dophBSE) then if(dophBSE) then
call GF2_phBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nBas_MOs, nC, nO, & call GF2_phBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, nC, nO, &
nV, nR, nS, ERI_MO, dipole_int_MO, eGF, EcBSE) nV, nR, nS, ERI_MO, dipole_int_MO, eGF, EcBSE)
write(*,*) write(*,*)
@ -302,7 +302,7 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
if(doppBSE) then if(doppBSE) then
call GF2_ppBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nBas_MOs, & call GF2_ppBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, &
nC, nO, nV, nR, ERI_MO, dipole_int_MO, eGF, EcBSE) nC, nO, nV, nR, ERI_MO, dipole_int_MO, eGF, EcBSE)
write(*,*) write(*,*)

42
src/GT/RGT.f90
View File

@ -4,7 +4,7 @@
subroutine RGT(dotest, doG0T0pp, doevGTpp, doqsGTpp, doufG0T0pp, doG0T0eh, doevGTeh, doqsGTeh, & subroutine RGT(dotest, doG0T0pp, doevGTpp, doqsGTpp, doufG0T0pp, doG0T0eh, doevGTeh, doqsGTeh, &
maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, dophBSE2, & maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, dophBSE2, &
doppBSE, TDA_T, TDA, dBSE, dTDA, singlet, triplet, linearize, eta, regularize, & doppBSE, TDA_T, TDA, dBSE, dTDA, singlet, triplet, linearize, eta, regularize, &
nNuc, ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, ERHF, S, X, T, & nNuc, ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, ERHF, S, X, T, &
V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF) V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
! T-matrix module ! T-matrix module
@ -48,7 +48,7 @@ subroutine RGT(dotest, doG0T0pp, doevGTpp, doqsGTpp, doufG0T0pp, doG0T0eh, doevG
double precision,intent(in) :: rNuc(nNuc,ncart) double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
@ -56,18 +56,18 @@ subroutine RGT(dotest, doG0T0pp, doevGTpp, doqsGTpp, doufG0T0pp, doG0T0eh, doevG
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas_MOs) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs) double precision,intent(in) :: cHF(nBas,nOrb)
double precision,intent(in) :: PHF(nBas_AOs,nBas_AOs) double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas_AOs,nBas_AOs) double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas_AOs,nBas_AOs) double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas_AOs,nBas_MOs) double precision,intent(in) :: X(nBas,nOrb)
double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs) double precision,intent(in) :: ERI_MO(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: dipole_int_AO(nBas_AOs,nBas_AOs,ncart) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_MO(nBas_MOs,nBas_MOs,ncart) double precision,intent(in) :: dipole_int_MO(nOrb,nOrb,ncart)
! Local variables ! Local variables
@ -82,7 +82,7 @@ subroutine RGT(dotest, doG0T0pp, doevGTpp, doqsGTpp, doufG0T0pp, doG0T0eh, doevG
call wall_time(start_GT) call wall_time(start_GT)
call RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & call RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nBas_MOs,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) linearize,eta,regularize,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
@ -99,7 +99,7 @@ subroutine RGT(dotest, doG0T0pp, doevGTpp, doqsGTpp, doufG0T0pp, doG0T0eh, doevG
call wall_time(start_GT) call wall_time(start_GT)
call evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, & call evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
linearize,eta,regularize,nBas_MOs,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) linearize,eta,regularize,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
@ -116,7 +116,7 @@ subroutine RGT(dotest, doG0T0pp, doevGTpp, doqsGTpp, doufG0T0pp, doG0T0eh, doevG
call wall_time(start_GT) call wall_time(start_GT)
call qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, TDA_T, TDA, dBSE, & call qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, TDA_T, TDA, dBSE, &
dTDA, singlet, triplet, eta, regularize, nNuc, ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, & dTDA, singlet, triplet, eta, regularize, nNuc, ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, &
nV, nR, nS, ERHF, S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF) nV, nR, nS, ERHF, S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
call wall_time(end_GT) call wall_time(end_GT)
@ -133,7 +133,7 @@ subroutine RGT(dotest, doG0T0pp, doevGTpp, doqsGTpp, doufG0T0pp, doG0T0eh, doevG
if(doufG0T0pp) then if(doufG0T0pp) then
call wall_time(start_GT) call wall_time(start_GT)
call ufG0T0pp(dotest,TDA_T,nBas_MOs,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) call ufG0T0pp(dotest,TDA_T,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
@ -150,7 +150,7 @@ subroutine RGT(dotest, doG0T0pp, doevGTpp, doqsGTpp, doufG0T0pp, doG0T0eh, doevG
call wall_time(start_GT) call wall_time(start_GT)
call RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & call RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nBas_MOs,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) linearize,eta,regularize,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
@ -167,7 +167,7 @@ subroutine RGT(dotest, doG0T0pp, doevGTpp, doqsGTpp, doufG0T0pp, doG0T0eh, doevG
call wall_time(start_GT) call wall_time(start_GT)
call evRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, & call evRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas_MOs,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) singlet,triplet,linearize,eta,regularize,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
@ -185,7 +185,7 @@ subroutine RGT(dotest, doG0T0pp, doevGTpp, doqsGTpp, doufG0T0pp, doG0T0eh, doevG
call wall_time(start_GT) call wall_time(start_GT)
call qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, & call qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, &
dophBSE2, TDA_T, TDA, dBSE, dTDA, singlet, triplet, eta, regularize, nNuc, & dophBSE2, TDA_T, TDA, dBSE, dTDA, singlet, triplet, eta, regularize, nNuc, &
ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, ERHF, S, X, T, V, & ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, ERHF, S, X, T, V, &
Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF) Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
call wall_time(end_GT) call wall_time(end_GT)

20
src/GT/print_qsRGTeh.f90
View File

@ -1,7 +1,7 @@
! --- ! ---
subroutine print_qsRGTeh(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGT, c, SigC, & subroutine print_qsRGTeh(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGT, c, SigC, &
Z, ENuc, ET, EV, EJ, Ex, EcGM, EcRPA, EqsGT, dipole) Z, ENuc, ET, EV, EJ, Ex, EcGM, EcRPA, EqsGT, dipole)
! Print one-electron energies and other stuff for qsGTeh ! Print one-electron energies and other stuff for qsGTeh
@ -11,7 +11,7 @@ subroutine print_qsRGTeh(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGT, c
! Input variables ! Input variables
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nSCF integer,intent(in) :: nSCF
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
@ -23,11 +23,11 @@ subroutine print_qsRGTeh(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGT, c
double precision,intent(in) :: EcRPA(nspin) double precision,intent(in) :: EcRPA(nspin)
double precision,intent(in) :: Conv double precision,intent(in) :: Conv
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
double precision,intent(in) :: eHF(nBas_MOs) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: eGT(nBas_MOs) double precision,intent(in) :: eGT(nOrb)
double precision,intent(in) :: c(nBas_AOs,nBas_MOs) double precision,intent(in) :: c(nBas,nOrb)
double precision,intent(in) :: SigC(nBas_MOs,nBas_MOs) double precision,intent(in) :: SigC(nOrb,nOrb)
double precision,intent(in) :: Z(nBas_MOs) double precision,intent(in) :: Z(nOrb)
double precision,intent(in) :: EqsGT double precision,intent(in) :: EqsGT
double precision,intent(in) :: dipole(ncart) double precision,intent(in) :: dipole(ncart)
@ -62,7 +62,7 @@ subroutine print_qsRGTeh(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGT, c
'|','#','|','e_HF (eV)','|','Sig_GTeh (eV)','|','Z','|','e_GTeh (eV)','|' '|','#','|','e_HF (eV)','|','Sig_GTeh (eV)','|','Z','|','e_GTeh (eV)','|'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
do p=1,nBas_MOs do p=1,nOrb
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p,p)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|' '|',p,'|',eHF(p)*HaToeV,'|',SigC(p,p)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|'
end do end do
@ -113,13 +113,13 @@ subroutine print_qsRGTeh(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGT, c
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' qsGTeh MO coefficients' write(*,'(A32)') ' qsGTeh MO coefficients'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call matout(nBas_AOs, nBas_MOs, c) call matout(nBas, nOrb, c)
write(*,*) write(*,*)
end if end if
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' qsGTeh MO energies' write(*,'(A32)') ' qsGTeh MO energies'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call vecout(nBas_MOs, eGT) call vecout(nOrb, eGT)
write(*,*) write(*,*)
end if end if

20
src/GT/print_qsRGTpp.f90
View File

@ -1,7 +1,7 @@
! --- ! ---
subroutine print_qsRGTpp(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGT, c, SigC, Z, & subroutine print_qsRGTpp(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGT, c, SigC, Z, &
ENuc, ET, EV, EJ, Ex, EcGM, EcRPA, EqsGT, dipole) ENuc, ET, EV, EJ, Ex, EcGM, EcRPA, EqsGT, dipole)
! Print one-electron energies and other stuff for qsGT ! Print one-electron energies and other stuff for qsGT
@ -11,7 +11,7 @@ subroutine print_qsRGTpp(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGT, c
! Input variables ! Input variables
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nSCF integer,intent(in) :: nSCF
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
@ -23,11 +23,11 @@ subroutine print_qsRGTpp(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGT, c
double precision,intent(in) :: EcRPA(nspin) double precision,intent(in) :: EcRPA(nspin)
double precision,intent(in) :: Conv double precision,intent(in) :: Conv
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
double precision,intent(in) :: eHF(nBas_MOs) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: eGT(nBas_MOs) double precision,intent(in) :: eGT(nOrb)
double precision,intent(in) :: c(nBas_AOs,nBas_MOs) double precision,intent(in) :: c(nBas,nOrb)
double precision,intent(in) :: SigC(nBas_MOs,nBas_MOs) double precision,intent(in) :: SigC(nOrb,nOrb)
double precision,intent(in) :: Z(nBas_MOs) double precision,intent(in) :: Z(nOrb)
double precision,intent(in) :: EqsGT double precision,intent(in) :: EqsGT
double precision,intent(in) :: dipole(ncart) double precision,intent(in) :: dipole(ncart)
@ -62,7 +62,7 @@ subroutine print_qsRGTpp(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGT, c
'|','#','|','e_HF (eV)','|','Sig_GTpp (eV)','|','Z','|','e_GTpp (eV)','|' '|','#','|','e_HF (eV)','|','Sig_GTpp (eV)','|','Z','|','e_GTpp (eV)','|'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
do p=1,nBas_MOs do p=1,nOrb
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p,p)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|' '|',p,'|',eHF(p)*HaToeV,'|',SigC(p,p)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|'
end do end do
@ -113,13 +113,13 @@ subroutine print_qsRGTpp(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGT, c
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' qsGTpp MO coefficients' write(*,'(A32)') ' qsGTpp MO coefficients'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call matout(nBas_AOs, nBas_MOs, c) call matout(nBas, nOrb, c)
write(*,*) write(*,*)
end if end if
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' qsGTpp MO energies' write(*,'(A32)') ' qsGTpp MO energies'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call vecout(nBas_MOs, eGT) call vecout(nOrb, eGT)
write(*,*) write(*,*)
end if end if

100
src/GT/qsRGTeh.f90
View File

@ -3,7 +3,7 @@
subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, & subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, &
dophBSE2, TDA_T, TDA, dBSE, dTDA, singlet, triplet, eta, regularize, nNuc, & dophBSE2, TDA_T, TDA, dBSE, dTDA, singlet, triplet, eta, regularize, nNuc, &
ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, ERHF, S, X, T, V, & ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, ERHF, S, X, T, V, &
Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF) Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
! Perform a quasiparticle self-consistent GTeh calculation ! Perform a quasiparticle self-consistent GTeh calculation
@ -37,31 +37,31 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
double precision,intent(in) :: rNuc(nNuc,ncart) double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
integer,intent(in) :: nR integer,intent(in) :: nR
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas_MOs) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs) double precision,intent(in) :: cHF(nBas,nOrb)
double precision,intent(in) :: PHF(nBas_AOs,nBas_AOs) double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas_AOs,nBas_AOs) double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas_AOs,nBas_AOs) double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas_AOs,nBas_MOs) double precision,intent(in) :: X(nBas,nOrb)
double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(inout):: ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs) double precision,intent(inout):: ERI_MO(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: dipole_int_AO(nBas_AOs,nBas_AOs,ncart) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_MO(nBas_MOs,nBas_MOs,ncart) double precision,intent(in) :: dipole_int_MO(nOrb,nOrb,ncart)
! Local variables ! Local variables
logical :: dRPA = .false. logical :: dRPA = .false.
integer :: nSCF integer :: nSCF
integer :: nBas_AOs_Sq integer :: nBas_Sq
integer :: ispin integer :: ispin
integer :: n_diis integer :: n_diis
double precision :: ET double precision :: ET
@ -117,7 +117,7 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! Stuff ! Stuff
nBas_AOs_Sq = nBas_AOs*nBas_AOs nBas_Sq = nBas*nBas
! TDA for T ! TDA for T
@ -137,26 +137,26 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
allocate(Aph(nS,nS), Bph(nS,nS), Om(nS), XpY(nS,nS), XmY(nS,nS)) allocate(Aph(nS,nS), Bph(nS,nS), Om(nS), XpY(nS,nS), XmY(nS,nS))
allocate(eGT(nBas_MOs)) allocate(eGT(nOrb))
allocate(eOld(nBas_MOs)) allocate(eOld(nOrb))
allocate(Z(nBas_MOs)) allocate(Z(nOrb))
allocate(c(nBas_AOs,nBas_MOs)) allocate(c(nBas,nOrb))
allocate(cp(nBas_MOs,nBas_MOs)) allocate(cp(nOrb,nOrb))
allocate(Fp(nBas_MOs,nBas_MOs)) allocate(Fp(nOrb,nOrb))
allocate(Sig(nBas_MOs,nBas_MOs)) allocate(Sig(nOrb,nOrb))
allocate(P(nBas_AOs,nBas_AOs)) allocate(P(nBas,nBas))
allocate(F(nBas_AOs,nBas_AOs)) allocate(F(nBas,nBas))
allocate(J(nBas_AOs,nBas_AOs)) allocate(J(nBas,nBas))
allocate(K(nBas_AOs,nBas_AOs)) allocate(K(nBas,nBas))
allocate(Sigp(nBas_AOs,nBas_AOs)) allocate(Sigp(nBas,nBas))
allocate(err(nBas_AOs,nBas_AOs)) allocate(err(nBas,nBas))
allocate(err_diis(nBas_AOs_Sq,max_diis), F_diis(nBas_AOs_Sq,max_diis)) allocate(err_diis(nBas_Sq,max_diis), F_diis(nBas_Sq,max_diis))
allocate(rhoL(nBas_MOs,nBas_MOs,nS), rhoR(nBas_MOs,nBas_MOs,nS)) allocate(rhoL(nOrb,nOrb,nS), rhoR(nOrb,nOrb,nS))
! Initialization ! Initialization
@ -185,20 +185,20 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! Buid Hartree matrix ! Buid Hartree matrix
call Hartree_matrix_AO_basis(nBas_AOs,P,ERI_AO,J) call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
! Compute exchange part of the self-energy ! Compute exchange part of the self-energy
call exchange_matrix_AO_basis(nBas_AOs,P,ERI_AO,K) call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
! AO to MO transformation of two-electron integrals ! AO to MO transformation of two-electron integrals
call AOtoMO_ERI_RHF(nBas_AOs, nBas_MOs, c, ERI_AO, ERI_MO) call AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO)
! Compute linear response ! Compute linear response
call phLR_A(ispin,dRPA,nBas_MOs,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO,Aph) call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO,Aph)
if(.not.TDA_T) call phLR_B(ispin,dRPA,nBas_MOs,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) if(.not.TDA_T) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
@ -206,17 +206,17 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy
call GTeh_excitation_density(nBas_MOs,nC,nO,nR,nS,ERI_MO,XpY,XmY,rhoL,rhoR) call GTeh_excitation_density(nOrb,nC,nO,nR,nS,ERI_MO,XpY,XmY,rhoL,rhoR)
if(regularize) call GTeh_regularization(nBas_MOs,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR) if(regularize) call GTeh_regularization(nOrb,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR)
call GTeh_self_energy(eta,nBas_MOs,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,EcGM,Sig,Z) call GTeh_self_energy(eta,nOrb,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,EcGM,Sig,Z)
! Make correlation self-energy Hermitian and transform it back to AO basis ! Make correlation self-energy Hermitian and transform it back to AO basis
Sig = 0.5d0*(Sig + transpose(Sig)) Sig = 0.5d0*(Sig + transpose(Sig))
call MOtoAO(nBas_AOs, nBas_MOs, S, c, Sig, Sigp) call MOtoAO(nBas, nOrb, S, c, Sig, Sigp)
! Solve the quasi-particle equation ! Solve the quasi-particle equation
@ -231,7 +231,7 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
if(max_diis > 1) then if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBas_AOs_Sq,nBas_AOs_Sq,n_diis,err_diis,F_diis,err,F) call DIIS_extrapolation(rcond,nBas_Sq,nBas_Sq,n_diis,err_diis,F_diis,err,F)
end if end if
@ -239,7 +239,7 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
Fp = matmul(transpose(X),matmul(F,X)) Fp = matmul(transpose(X),matmul(F,X))
cp(:,:) = Fp(:,:) cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas_MOs, cp, eGT) call diagonalize_matrix(nOrb, cp, eGT)
c = matmul(X,cp) c = matmul(X,cp)
! Compute new density matrix in the AO basis ! Compute new density matrix in the AO basis
@ -257,19 +257,19 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! Kinetic energy ! Kinetic energy
ET = trace_matrix(nBas_AOs,matmul(P,T)) ET = trace_matrix(nBas,matmul(P,T))
! Potential energy ! Potential energy
EV = trace_matrix(nBas_AOs,matmul(P,V)) EV = trace_matrix(nBas,matmul(P,V))
! Hartree energy ! Hartree energy
EJ = 0.5d0*trace_matrix(nBas_AOs,matmul(P,J)) EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
! Exchange energy ! Exchange energy
Ex = 0.25d0*trace_matrix(nBas_AOs,matmul(P,K)) Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
! Total energy ! Total energy
@ -277,8 +277,8 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! Print results ! Print results
call dipole_moment(nBas_AOs,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole) call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
call print_qsRGTeh(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGT, c, Sig, & call print_qsRGTeh(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGT, c, Sig, &
Z, ENuc, ET, EV, EJ, Ex, EcGM, EcRPA, EqsGT, dipole) Z, ENuc, ET, EV, EJ, Ex, EcGM, EcRPA, EqsGT, dipole)
end do end do
@ -310,7 +310,7 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! if(BSE) then ! if(BSE) then
! call Bethe_Salpeter(BSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas_AOs,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, & ! call Bethe_Salpeter(BSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, &
! eGT,eGT,EcBSE) ! eGT,eGT,EcBSE)
! if(exchange_kernel) then ! if(exchange_kernel) then
@ -345,7 +345,7 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! end if ! end if
! call ACFDT(exchange_kernel,doXBS,.true.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas_AOs,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC) ! call ACFDT(exchange_kernel,doXBS,.true.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC)
! write(*,*) ! write(*,*)
! write(*,*)'-------------------------------------------------------------------------------' ! write(*,*)'-------------------------------------------------------------------------------'

120
src/GT/qsRGTpp.f90
View File

@ -2,7 +2,7 @@
! --- ! ---
subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, TDA_T, TDA, & subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, TDA_T, TDA, &
dBSE, dTDA, singlet, triplet, eta, regularize, nNuc, ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, & dBSE, dTDA, singlet, triplet, eta, regularize, nNuc, ZNuc, rNuc, ENuc, nBas, nOrb, &
nC, nO, nV, nR, nS, ERHF, S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF) nC, nO, nV, nR, nS, ERHF, S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
! Perform a quasiparticle self-consistent GT calculation ! Perform a quasiparticle self-consistent GT calculation
@ -34,26 +34,26 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
double precision,intent(in) :: rNuc(nNuc,ncart) double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nC,nO,nV,nR,nS integer,intent(in) :: nC,nO,nV,nR,nS
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas_MOs) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs) double precision,intent(in) :: cHF(nBas,nOrb)
double precision,intent(in) :: PHF(nBas_AOs,nBas_AOs) double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas_AOs,nBas_AOs) double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas_AOs,nBas_AOs) double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas_AOs,nBas_MOs) double precision,intent(in) :: X(nBas,nOrb)
double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(inout):: ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs) double precision,intent(inout):: ERI_MO(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: dipole_int_AO(nBas_AOs,nBas_AOs,ncart) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_MO(nBas_MOs,nBas_MOs,ncart) double precision,intent(in) :: dipole_int_MO(nOrb,nOrb,ncart)
! Local variables ! Local variables
integer :: nSCF integer :: nSCF
integer :: nBas_AOs_Sq integer :: nBas_Sq
integer :: ispin integer :: ispin
integer :: iblock integer :: iblock
integer :: n_diis integer :: n_diis
@ -123,7 +123,7 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! Stuff ! Stuff
nBas_AOs_Sq = nBas_AOs*nBas_AOs nBas_Sq = nBas*nBas
! TDA for T ! TDA for T
@ -141,30 +141,30 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! Memory allocation ! Memory allocation
allocate(eGT(nBas_MOs)) allocate(eGT(nOrb))
allocate(eOld(nBas_MOs)) allocate(eOld(nOrb))
allocate(Z(nBas_MOs)) allocate(Z(nOrb))
allocate(c(nBas_AOs,nBas_MOs)) allocate(c(nBas,nOrb))
allocate(Fp(nBas_MOs,nBas_MOs)) allocate(Fp(nOrb,nOrb))
allocate(cp(nBas_MOs,nBas_MOs)) allocate(cp(nOrb,nOrb))
allocate(Sig(nBas_MOs,nBas_MOs)) allocate(Sig(nOrb,nOrb))
allocate(P(nBas_AOs,nBas_AOs)) allocate(P(nBas,nBas))
allocate(F(nBas_AOs,nBas_AOs)) allocate(F(nBas,nBas))
allocate(J(nBas_AOs,nBas_AOs)) allocate(J(nBas,nBas))
allocate(K(nBas_AOs,nBas_AOs)) allocate(K(nBas,nBas))
allocate(error(nBas_AOs,nBas_AOs)) allocate(error(nBas,nBas))
allocate(Sigp(nBas_AOs,nBas_AOs)) allocate(Sigp(nBas,nBas))
allocate(error_diis(nBas_AOs_Sq,max_diis)) allocate(error_diis(nBas_Sq,max_diis))
allocate(F_diis(nBas_AOs_Sq,max_diis)) allocate(F_diis(nBas_Sq,max_diis))
allocate(Om1s(nVVs), X1s(nVVs,nVVs), Y1s(nOOs,nVVs), rho1s(nBas_MOs,nBas_MOs,nVVs)) allocate(Om1s(nVVs), X1s(nVVs,nVVs), Y1s(nOOs,nVVs), rho1s(nOrb,nOrb,nVVs))
allocate(Om2s(nOOs), X2s(nVVs,nOOs), Y2s(nOOs,nOOs), rho2s(nBas_MOs,nBas_MOs,nOOs)) allocate(Om2s(nOOs), X2s(nVVs,nOOs), Y2s(nOOs,nOOs), rho2s(nOrb,nOrb,nOOs))
allocate(Om1t(nVVt), X1t(nVVt,nVVt), Y1t(nOOt,nVVt), rho1t(nBas_MOs,nBas_MOs,nVVt)) allocate(Om1t(nVVt), X1t(nVVt,nVVt), Y1t(nOOt,nVVt), rho1t(nOrb,nOrb,nVVt))
allocate(Om2t(nOOt), X2t(nVVt,nOOt), Y2t(nOOt,nOOt), rho2t(nBas_MOs,nBas_MOs,nOOt)) allocate(Om2t(nOOt), X2t(nVVt,nOOt), Y2t(nOOt,nOOt), rho2t(nOrb,nOrb,nOOt))
! Initialization ! Initialization
@ -192,15 +192,15 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! Buid Hartree matrix ! Buid Hartree matrix
call Hartree_matrix_AO_basis(nBas_AOs,P,ERI_AO,J) call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
! Compute exchange part of the self-energy ! Compute exchange part of the self-energy
call exchange_matrix_AO_basis(nBas_AOs,P,ERI_AO,K) call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
! AO to MO transformation of two-electron integrals ! AO to MO transformation of two-electron integrals
call AOtoMO_ERI_RHF(nBas_AOs, nBas_MOs, c, ERI_AO, ERI_MO) call AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO)
! Compute linear response ! Compute linear response
@ -209,9 +209,9 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs)) allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
call ppLR_C(iblock,nBas_MOs,nC,nO,nV,nR,nVVs,1d0,eGT,ERI_MO,Cpp) call ppLR_C(iblock,nOrb,nC,nO,nV,nR,nVVs,1d0,eGT,ERI_MO,Cpp)
call ppLR_D(iblock,nBas_MOs,nC,nO,nV,nR,nOOs,1d0,eGT,ERI_MO,Dpp) call ppLR_D(iblock,nOrb,nC,nO,nV,nR,nOOs,1d0,eGT,ERI_MO,Dpp)
if(.not.TDA_T) call ppLR_B(iblock,nBas_MOs,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI_MO,Bpp) if(.not.TDA_T) call ppLR_B(iblock,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI_MO,Bpp)
call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin)) call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
@ -222,9 +222,9 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt)) allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
call ppLR_C(iblock,nBas_MOs,nC,nO,nV,nR,nVVt,1d0,eGT,ERI_MO,Cpp) call ppLR_C(iblock,nOrb,nC,nO,nV,nR,nVVt,1d0,eGT,ERI_MO,Cpp)
call ppLR_D(iblock,nBas_MOs,nC,nO,nV,nR,nOOt,1d0,eGT,ERI_MO,Dpp) call ppLR_D(iblock,nOrb,nC,nO,nV,nR,nOOt,1d0,eGT,ERI_MO,Dpp)
if(.not.TDA_T) call ppLR_B(iblock,nBas_MOs,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI_MO,Bpp) if(.not.TDA_T) call ppLR_B(iblock,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI_MO,Bpp)
call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin)) call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
@ -236,24 +236,24 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy
iblock = 3 iblock = 3
call GTpp_excitation_density(iblock,nBas_MOs,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s) call GTpp_excitation_density(iblock,nOrb,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
iblock = 4 iblock = 4
call GTpp_excitation_density(iblock,nBas_MOs,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t) call GTpp_excitation_density(iblock,nOrb,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
if(regularize) then if(regularize) then
call GTpp_regularization(eta,nBas_MOs,nC,nO,nV,nR,nOOs,nVVs,eGT,Om1s,rho1s,Om2s,rho2s) call GTpp_regularization(eta,nOrb,nC,nO,nV,nR,nOOs,nVVs,eGT,Om1s,rho1s,Om2s,rho2s)
call GTpp_regularization(eta,nBas_MOs,nC,nO,nV,nR,nOOt,nVVt,eGT,Om1t,rho1t,Om2t,rho2t) call GTpp_regularization(eta,nOrb,nC,nO,nV,nR,nOOt,nVVt,eGT,Om1t,rho1t,Om2t,rho2t)
end if end if
call GTpp_self_energy(eta,nBas_MOs,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eGT,Om1s,rho1s,Om2s,rho2s, & call GTpp_self_energy(eta,nOrb,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eGT,Om1s,rho1s,Om2s,rho2s, &
Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z) Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z)
! Make correlation self-energy Hermitian and transform it back to AO basis ! Make correlation self-energy Hermitian and transform it back to AO basis
Sig = 0.5d0*(Sig + transpose(Sig)) Sig = 0.5d0*(Sig + transpose(Sig))
call MOtoAO(nBas_AOs, nBas_MOs, S, c, Sig, Sigp) call MOtoAO(nBas, nOrb, S, c, Sig, Sigp)
! Solve the quasi-particle equation ! Solve the quasi-particle equation
@ -267,7 +267,7 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
if(abs(rcond) > 1d-7) then if(abs(rcond) > 1d-7) then
call DIIS_extrapolation(rcond,nBas_AOs_Sq,nBas_AOs_Sq,n_diis,error_diis,F_diis,error,F) call DIIS_extrapolation(rcond,nBas_Sq,nBas_Sq,n_diis,error_diis,F_diis,error,F)
else else
n_diis = 0 n_diis = 0
end if end if
@ -276,7 +276,7 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
Fp = matmul(transpose(X), matmul(F, X)) Fp = matmul(transpose(X), matmul(F, X))
cp(:,:) = Fp(:,:) cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas_MOs, cp, eGT) call diagonalize_matrix(nOrb, cp, eGT)
c = matmul(X, cp) c = matmul(X, cp)
! Compute new density matrix in the AO basis ! Compute new density matrix in the AO basis
@ -294,19 +294,19 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! Kinetic energy ! Kinetic energy
ET = trace_matrix(nBas_AOs,matmul(P,T)) ET = trace_matrix(nBas,matmul(P,T))
! Potential energy ! Potential energy
EV = trace_matrix(nBas_AOs,matmul(P,V)) EV = trace_matrix(nBas,matmul(P,V))
! Hartree energy ! Hartree energy
EJ = 0.5d0*trace_matrix(nBas_AOs,matmul(P,J)) EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
! Exchange energy ! Exchange energy
Ex = 0.25d0*trace_matrix(nBas_AOs,matmul(P,K)) Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
! Total energy ! Total energy
@ -314,8 +314,8 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
! Print results ! Print results
call dipole_moment(nBas_AOs,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole) call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
call print_qsRGTpp(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, & call print_qsRGTpp(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, &
eGT, c, Sig, Z, ENuc, ET, EV, EJ, Ex, EcGM, EcRPA, & eGT, c, Sig, Z, ENuc, ET, EV, EJ, Ex, EcGM, EcRPA, &
EqsGT, dipole) EqsGT, dipole)
@ -351,7 +351,7 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
if(dophBSE) then if(dophBSE) then
call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas_MOs,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, & Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, &
ERI_MO,dipole_int_MO,eGT,eGT,EcBSE) ERI_MO,dipole_int_MO,eGT,eGT,EcBSE)
@ -387,7 +387,7 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d
end if end if
call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,dophBSE,singlet,triplet,eta,nBas_MOs,nC,nO,nV,nR,nS, & call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,dophBSE,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS, &
nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, & nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, &
Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcBSE) Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcBSE)

40
src/GW/RGW.f90
View File

@ -3,7 +3,7 @@
subroutine RGW(dotest, doG0W0, doevGW, doqsGW, doufG0W0, doufGW, doSRGqsGW, maxSCF, thresh, max_diis, doACFDT, & subroutine RGW(dotest, doG0W0, doevGW, doqsGW, doufG0W0, doufGW, doSRGqsGW, maxSCF, thresh, max_diis, doACFDT, &
exchange_kernel, doXBS, dophBSE, dophBSE2, doppBSE, TDA_W, TDA, dBSE, dTDA, singlet, triplet, & exchange_kernel, doXBS, dophBSE, dophBSE2, doppBSE, TDA_W, TDA, dBSE, dTDA, singlet, triplet, &
linearize, eta, regularize, nNuc, ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, ERHF, & linearize, eta, regularize, nNuc, ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, ERHF, &
S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF) S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
! Restricted GW module ! Restricted GW module
@ -46,7 +46,7 @@ subroutine RGW(dotest, doG0W0, doevGW, doqsGW, doufG0W0, doufGW, doSRGqsGW, maxS
double precision,intent(in) :: rNuc(nNuc,ncart) double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
@ -54,18 +54,18 @@ subroutine RGW(dotest, doG0W0, doevGW, doqsGW, doufG0W0, doufGW, doSRGqsGW, maxS
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas_MOs) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs) double precision,intent(in) :: cHF(nBas,nOrb)
double precision,intent(in) :: PHF(nBas_AOs,nBas_AOs) double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas_AOs,nBas_AOs) double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas_AOs,nBas_AOs) double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas_AOs,nBas_MOs) double precision,intent(in) :: X(nBas,nOrb)
double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs) double precision,intent(in) :: ERI_MO(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: dipole_int_AO(nBas_AOs,nBas_AOs,ncart) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_MO(nBas_MOs,nBas_MOs,ncart) double precision,intent(in) :: dipole_int_MO(nOrb,nOrb,ncart)
! Local variables ! Local variables
@ -79,7 +79,7 @@ subroutine RGW(dotest, doG0W0, doevGW, doqsGW, doufG0W0, doufGW, doSRGqsGW, maxS
call wall_time(start_GW) call wall_time(start_GW)
call RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & call RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nBas_MOs,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) linearize,eta,regularize,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW
@ -96,7 +96,7 @@ subroutine RGW(dotest, doG0W0, doevGW, doqsGW, doufG0W0, doufGW, doSRGqsGW, maxS
call wall_time(start_GW) call wall_time(start_GW)
call evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & call evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas_AOs,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW
@ -114,7 +114,7 @@ subroutine RGW(dotest, doG0W0, doevGW, doqsGW, doufG0W0, doufGW, doSRGqsGW, maxS
call wall_time(start_GW) call wall_time(start_GW)
call qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, dophBSE2, & call qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, dophBSE2, &
TDA_W, TDA, dBSE, dTDA, doppBSE, singlet, triplet, eta, regularize, nNuc, ZNuc, rNuc, & TDA_W, TDA, dBSE, dTDA, doppBSE, singlet, triplet, eta, regularize, nNuc, ZNuc, rNuc, &
ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, ERHF, S, X, T, V, Hc, ERI_AO, ERI_MO, & ENuc, nBas, nOrb, nC, nO, nV, nR, nS, ERHF, S, X, T, V, Hc, ERI_AO, ERI_MO, &
dipole_int_AO, dipole_int_MO, PHF, cHF, eHF) dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
call wall_time(end_GW) call wall_time(end_GW)
@ -133,7 +133,7 @@ subroutine RGW(dotest, doG0W0, doevGW, doqsGW, doufG0W0, doufGW, doSRGqsGW, maxS
call wall_time(start_GW) call wall_time(start_GW)
call SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, & call SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, &
dophBSE, dophBSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, & dophBSE, dophBSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, &
nNuc, ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, & nNuc, ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, &
ERHF, S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, & ERHF, S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, &
PHF, cHF, eHF) PHF, cHF, eHF)
call wall_time(end_GW) call wall_time(end_GW)
@ -152,7 +152,7 @@ subroutine RGW(dotest, doG0W0, doevGW, doqsGW, doufG0W0, doufGW, doSRGqsGW, maxS
call wall_time(start_GW) call wall_time(start_GW)
! TODO ! TODO
call ufG0W0(dotest,TDA_W,nBas_AOs,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) call ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW
@ -169,7 +169,7 @@ subroutine RGW(dotest, doG0W0, doevGW, doqsGW, doufG0W0, doufGW, doSRGqsGW, maxS
call wall_time(start_GW) call wall_time(start_GW)
! TODO ! TODO
call ufGW(dotest,TDA_W,nBas_AOs,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) call ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW

106
src/GW/SRG_qsGW.f90
View File

@ -3,7 +3,7 @@
subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, & subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, &
BSE, BSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, nNuc, & BSE, BSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, nNuc, &
ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, ERHF, S, & ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, ERHF, S, &
X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF) X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
! Perform a quasiparticle self-consistent GW calculation ! Perform a quasiparticle self-consistent GW calculation
@ -36,30 +36,30 @@ subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel,
double precision,intent(in) :: rNuc(nNuc,ncart) double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
integer,intent(in) :: nR integer,intent(in) :: nR
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas_MOs) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs) double precision,intent(in) :: cHF(nBas,nOrb)
double precision,intent(in) :: PHF(nBas_AOs,nBas_AOs) double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas_AOs,nBas_AOs) double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas_AOs,nBas_AOs) double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas_AOs,nBas_MOs) double precision,intent(in) :: X(nBas,nOrb)
double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(inout):: ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs) double precision,intent(inout):: ERI_MO(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: dipole_int_AO(nBas_AOs,nBas_AOs,ncart) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(inout):: dipole_int_MO(nBas_MOs,nBas_MOs,ncart) double precision,intent(inout):: dipole_int_MO(nOrb,nOrb,ncart)
! Local variables ! Local variables
integer :: nSCF integer :: nSCF
integer :: nBas_AOs_Sq integer :: nBas_Sq
integer :: ispin integer :: ispin
integer :: ixyz integer :: ixyz
integer :: n_diis integer :: n_diis
@ -118,7 +118,7 @@ subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel,
! Stuff ! Stuff
nBas_AOs_Sq = nBas_AOs*nBas_AOs nBas_Sq = nBas*nBas
! TDA for W ! TDA for W
@ -136,32 +136,32 @@ subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel,
! Memory allocation ! Memory allocation
allocate(eGW(nBas_MOs)) allocate(eGW(nOrb))
allocate(eOld(nBas_MOs)) allocate(eOld(nOrb))
allocate(Z(nBas_MOs)) allocate(Z(nOrb))
allocate(c(nBas_AOs,nBas_MOs)) allocate(c(nBas,nOrb))
allocate(cp(nBas_MOs,nBas_MOs)) allocate(cp(nOrb,nOrb))
allocate(Fp(nBas_MOs,nBas_MOs)) allocate(Fp(nOrb,nOrb))
allocate(SigC(nBas_MOs,nBas_MOs)) allocate(SigC(nOrb,nOrb))
allocate(P(nBas_AOs,nBas_AOs)) allocate(P(nBas,nBas))
allocate(F(nBas_AOs,nBas_AOs)) allocate(F(nBas,nBas))
allocate(J(nBas_AOs,nBas_AOs)) allocate(J(nBas,nBas))
allocate(K(nBas_AOs,nBas_AOs)) allocate(K(nBas,nBas))
allocate(error(nBas_AOs,nBas_AOs)) allocate(error(nBas,nBas))
allocate(SigCp(nBas_AOs,nBas_AOs)) allocate(SigCp(nBas,nBas))
allocate(Aph(nS,nS)) allocate(Aph(nS,nS))
allocate(Bph(nS,nS)) allocate(Bph(nS,nS))
allocate(Om(nS)) allocate(Om(nS))
allocate(XpY(nS,nS)) allocate(XpY(nS,nS))
allocate(XmY(nS,nS)) allocate(XmY(nS,nS))
allocate(rho(nBas_MOs,nBas_MOs,nS)) allocate(rho(nOrb,nOrb,nS))
allocate(error_diis(nBas_AOs_Sq,max_diis)) allocate(error_diis(nBas_Sq,max_diis))
allocate(F_diis(nBas_AOs_Sq,max_diis)) allocate(F_diis(nBas_Sq,max_diis))
! Initialization ! Initialization
@ -189,11 +189,11 @@ subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel,
! Buid Hartree matrix ! Buid Hartree matrix
call wall_time(t1) call wall_time(t1)
call Hartree_matrix_AO_basis(nBas_AOs,P,ERI_AO,J) call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
! Compute exchange part of the self-energy ! Compute exchange part of the self-energy
call exchange_matrix_AO_basis(nBas_AOs,P,ERI_AO,K) call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
call wall_time(t2) call wall_time(t2)
tt=tt+t2-t1 tt=tt+t2-t1
@ -202,10 +202,10 @@ subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel,
call wall_time(tao1) call wall_time(tao1)
do ixyz = 1, ncart do ixyz = 1, ncart
call AOtoMO(nBas_AOs, nBas_MOs, cHF, dipole_int_AO(1,1,ixyz), dipole_int_MO(1,1,ixyz)) call AOtoMO(nBas, nOrb, cHF, dipole_int_AO(1,1,ixyz), dipole_int_MO(1,1,ixyz))
end do end do
call AOtoMO_ERI_RHF(nBas_AOs, nBas_MOs, c, ERI_AO, ERI_MO) call AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO)
call wall_time(tao2) call wall_time(tao2)
@ -215,8 +215,8 @@ subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel,
call wall_time(tlr1) call wall_time(tlr1)
call phLR_A(ispin,dRPA,nBas_MOs,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph) call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas_MOs,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) if(.not.TDA_W) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
@ -230,13 +230,13 @@ subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel,
call wall_time(tex1) call wall_time(tex1)
call GW_excitation_density(nBas_MOs,nC,nO,nR,nS,ERI_MO,XpY,rho) call GW_excitation_density(nOrb,nC,nO,nR,nS,ERI_MO,XpY,rho)
call wall_time(tex2) call wall_time(tex2)
tex=tex+tex2-tex1 tex=tex+tex2-tex1
call wall_time(tsrg1) call wall_time(tsrg1)
call SRG_self_energy(flow,nBas_MOs,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z) call SRG_self_energy(flow,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
call wall_time(tsrg2) call wall_time(tsrg2)
@ -245,7 +245,7 @@ subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel,
! Make correlation self-energy Hermitian and transform it back to AO basis ! Make correlation self-energy Hermitian and transform it back to AO basis
call wall_time(tmo1) call wall_time(tmo1)
call MOtoAO(nBas_AOs, nBas_MOs, S, c, SigC, SigCp) call MOtoAO(nBas, nOrb, S, c, SigC, SigCp)
call wall_time(tmo2) call wall_time(tmo2)
tmo = tmo + tmo2 - tmo1 tmo = tmo + tmo2 - tmo1
! Solve the quasi-particle equation ! Solve the quasi-particle equation
@ -261,7 +261,7 @@ subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel,
if(max_diis > 1) then if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBas_AOs_Sq,nBas_AOs_Sq,n_diis,error_diis,F_diis,error,F) call DIIS_extrapolation(rcond,nBas_Sq,nBas_Sq,n_diis,error_diis,F_diis,error,F)
end if end if
@ -269,10 +269,10 @@ subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel,
Fp = matmul(transpose(X), matmul(F, X)) Fp = matmul(transpose(X), matmul(F, X))
cp(:,:) = Fp(:,:) cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas_MOs, cp, eGW) call diagonalize_matrix(nOrb, cp, eGW)
c = matmul(X, cp) c = matmul(X, cp)
call AOtoMO(nBas_AOs, nBas_MOs, c, SigCp, SigC) call AOtoMO(nBas, nOrb, c, SigCp, SigC)
! Compute new density matrix in the AO basis ! Compute new density matrix in the AO basis
@ -289,19 +289,19 @@ subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel,
! Kinetic energy ! Kinetic energy
ET = trace_matrix(nBas_AOs,matmul(P,T)) ET = trace_matrix(nBas,matmul(P,T))
! Potential energy ! Potential energy
EV = trace_matrix(nBas_AOs,matmul(P,V)) EV = trace_matrix(nBas,matmul(P,V))
! Hartree energy ! Hartree energy
EJ = 0.5d0*trace_matrix(nBas_AOs,matmul(P,J)) EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
! Exchange energy ! Exchange energy
Ex = 0.25d0*trace_matrix(nBas_AOs,matmul(P,K)) Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
! Total energy ! Total energy
@ -309,8 +309,8 @@ subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel,
! Print results ! Print results
call dipole_moment(nBas_AOs,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole) call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
call print_qsRGW(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGW, c, & call print_qsRGW(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGW, c, &
SigC, Z, ENuc, ET, EV, EJ, Ex, EcGM, EcRPA, EqsGW, dipole) SigC, Z, ENuc, ET, EV, EJ, Ex, EcGM, EcRPA, EqsGW, dipole)
end do end do
@ -343,7 +343,7 @@ subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel,
! Cumulant expansion ! Cumulant expansion
call RGWC(dotest,eta,nBas_MOs,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z) call RGWC(dotest,eta,nOrb,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z)
! Deallocate memory ! Deallocate memory
@ -353,7 +353,7 @@ subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel,
if(BSE) then if(BSE) then
call GW_phBSE(BSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, nBas_MOs, & call GW_phBSE(BSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, &
nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eGW, eGW, EcBSE) nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eGW, eGW, EcBSE)
if(exchange_kernel) then if(exchange_kernel) then
@ -389,7 +389,7 @@ subroutine SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel,
end if end if
call GW_phACFDT(exchange_kernel, doXBS, .true., TDA_W, TDA, BSE, singlet, triplet, & call GW_phACFDT(exchange_kernel, doXBS, .true., TDA_W, TDA, BSE, singlet, triplet, &
eta, nBas_MOs, nC, nO, nV, nR, nS, ERI_MO, eGW, eGW, EcBSE) eta, nOrb, nC, nO, nV, nR, nS, ERI_MO, eGW, eGW, EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

20
src/GW/print_qsRGW.f90
View File

@ -1,7 +1,7 @@
! --- ! ---
subroutine print_qsRGW(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGW, c, SigC, & subroutine print_qsRGW(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGW, c, SigC, &
Z, ENuc, ET, EV, EJ, EK, EcGM, EcRPA, EqsGW, dipole) Z, ENuc, ET, EV, EJ, EK, EcGM, EcRPA, EqsGW, dipole)
! Print useful information about qsRGW calculation ! Print useful information about qsRGW calculation
@ -11,7 +11,7 @@ subroutine print_qsRGW(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGW, c,
! Input variables ! Input variables
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nSCF integer,intent(in) :: nSCF
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
@ -23,11 +23,11 @@ subroutine print_qsRGW(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGW, c,
double precision,intent(in) :: EcRPA double precision,intent(in) :: EcRPA
double precision,intent(in) :: Conv double precision,intent(in) :: Conv
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
double precision,intent(in) :: eHF(nBas_MOs) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: eGW(nBas_MOs) double precision,intent(in) :: eGW(nOrb)
double precision,intent(in) :: c(nBas_AOs,nBas_MOs) double precision,intent(in) :: c(nBas,nOrb)
double precision,intent(in) :: SigC(nBas_MOs,nBas_MOs) double precision,intent(in) :: SigC(nOrb,nOrb)
double precision,intent(in) :: Z(nBas_MOs) double precision,intent(in) :: Z(nOrb)
double precision,intent(in) :: EqsGW double precision,intent(in) :: EqsGW
double precision,intent(in) :: dipole(ncart) double precision,intent(in) :: dipole(ncart)
@ -63,7 +63,7 @@ subroutine print_qsRGW(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGW, c,
'|','#','|','e_HF (eV)','|','Sig_GW (eV)','|','Z','|','e_GW (eV)','|' '|','#','|','e_HF (eV)','|','Sig_GW (eV)','|','Z','|','e_GW (eV)','|'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
do p=1,nBas_MOs do p=1,nOrb
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p,p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|' '|',p,'|',eHF(p)*HaToeV,'|',SigC(p,p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
end do end do
@ -114,13 +114,13 @@ subroutine print_qsRGW(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGW, c,
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A50)') ' Restricted qsGW orbital coefficients' write(*,'(A50)') ' Restricted qsGW orbital coefficients'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call matout(nBas_AOs, nBas_MOs, c) call matout(nBas, nOrb, c)
write(*,*) write(*,*)
end if end if
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A50)') ' Restricted qsGW orbital energies (au) ' write(*,'(A50)') ' Restricted qsGW orbital energies (au) '
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call vecout(nBas_MOs, eGW) call vecout(nOrb, eGW)
write(*,*) write(*,*)
end if end if

106
src/GW/qsRGW.f90
View File

@ -3,7 +3,7 @@
subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, dophBSE2, & subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, dophBSE2, &
TDA_W, TDA, dBSE, dTDA, doppBSE, singlet, triplet, eta, regularize, nNuc, ZNuc, rNuc, & TDA_W, TDA, dBSE, dTDA, doppBSE, singlet, triplet, eta, regularize, nNuc, ZNuc, rNuc, &
ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, ERHF, S, X, T, V, Hc, ERI_AO, & ENuc, nBas, nOrb, nC, nO, nV, nR, nS, ERHF, S, X, T, V, Hc, ERI_AO, &
ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF) ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
! Perform a quasiparticle self-consistent GW calculation ! Perform a quasiparticle self-consistent GW calculation
@ -38,30 +38,30 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
double precision,intent(in) :: rNuc(nNuc,ncart) double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
integer,intent(in) :: nR integer,intent(in) :: nR
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas_MOs) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs) double precision,intent(in) :: cHF(nBas,nOrb)
double precision,intent(in) :: PHF(nBas_AOs,nBas_AOs) double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas_AOs,nBas_AOs) double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas_AOs,nBas_AOs) double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas_AOs,nBas_AOs) double precision,intent(in) :: X(nBas,nBas)
double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(inout):: ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs) double precision,intent(inout):: ERI_MO(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: dipole_int_AO(nBas_AOs,nBas_AOs,ncart) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(inout):: dipole_int_MO(nBas_MOs,nBas_MOs,ncart) double precision,intent(inout):: dipole_int_MO(nOrb,nOrb,ncart)
! Local variables ! Local variables
integer :: nSCF integer :: nSCF
integer :: nBas_AOs_Sq integer :: nBas_Sq
integer :: ispin integer :: ispin
integer :: ixyz integer :: ixyz
integer :: n_diis integer :: n_diis
@ -116,7 +116,7 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
! Stuff ! Stuff
nBas_AOs_Sq = nBas_AOs*nBas_AOs nBas_Sq = nBas*nBas
! TDA for W ! TDA for W
@ -134,31 +134,31 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
! Memory allocation ! Memory allocation
allocate(eGW(nBas_MOs)) allocate(eGW(nOrb))
allocate(Z(nBas_MOs)) allocate(Z(nOrb))
allocate(c(nBas_AOs,nBas_MOs)) allocate(c(nBas,nOrb))
allocate(cp(nBas_MOs,nBas_MOs)) allocate(cp(nOrb,nOrb))
allocate(Fp(nBas_MOs,nBas_MOs)) allocate(Fp(nOrb,nOrb))
allocate(SigC(nBas_MOs,nBas_MOs)) allocate(SigC(nOrb,nOrb))
allocate(P(nBas_AOs,nBas_AOs)) allocate(P(nBas,nBas))
allocate(F(nBas_AOs,nBas_AOs)) allocate(F(nBas,nBas))
allocate(J(nBas_AOs,nBas_AOs)) allocate(J(nBas,nBas))
allocate(K(nBas_AOs,nBas_AOs)) allocate(K(nBas,nBas))
allocate(err(nBas_AOs,nBas_AOs)) allocate(err(nBas,nBas))
allocate(SigCp(nBas_AOs,nBas_AOs)) allocate(SigCp(nBas,nBas))
allocate(Aph(nS,nS)) allocate(Aph(nS,nS))
allocate(Bph(nS,nS)) allocate(Bph(nS,nS))
allocate(Om(nS)) allocate(Om(nS))
allocate(XpY(nS,nS)) allocate(XpY(nS,nS))
allocate(XmY(nS,nS)) allocate(XmY(nS,nS))
allocate(rho(nBas_MOs,nBas_MOs,nS)) allocate(rho(nOrb,nOrb,nS))
allocate(err_diis(nBas_AOs_Sq,max_diis)) allocate(err_diis(nBas_Sq,max_diis))
allocate(F_diis(nBas_AOs_Sq,max_diis)) allocate(F_diis(nBas_Sq,max_diis))
! Initialization ! Initialization
@ -185,38 +185,38 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
! Build Hartree-exchange matrix ! Build Hartree-exchange matrix
call Hartree_matrix_AO_basis(nBas_AOs, P, ERI_AO, J) call Hartree_matrix_AO_basis(nBas, P, ERI_AO, J)
call exchange_matrix_AO_basis(nBas_AOs, P, ERI_AO, K) call exchange_matrix_AO_basis(nBas, P, ERI_AO, K)
! AO to MO transformation of two-electron integrals ! AO to MO transformation of two-electron integrals
do ixyz = 1, ncart do ixyz = 1, ncart
call AOtoMO(nBas_AOs, nBas_MOs, c, dipole_int_AO(1,1,ixyz), dipole_int_MO(1,1,ixyz)) call AOtoMO(nBas, nOrb, c, dipole_int_AO(1,1,ixyz), dipole_int_MO(1,1,ixyz))
end do end do
call AOtoMO_ERI_RHF(nBas_AOs, nBas_MOs, c, ERI_AO, ERI_MO) call AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO)
! Compute linear response ! Compute linear response
call phLR_A(ispin, dRPA, nBas_MOs, nC, nO, nV, nR, nS, 1d0, eGW, ERI_MO, Aph) call phLR_A(ispin, dRPA, nOrb, nC, nO, nV, nR, nS, 1d0, eGW, ERI_MO, Aph)
if(.not.TDA_W) call phLR_B(ispin, dRPA, nBas_MOs, nC, nO, nV, nR, nS, 1d0, ERI_MO, Bph) if(.not.TDA_W) call phLR_B(ispin, dRPA, nOrb, nC, nO, nV, nR, nS, 1d0, ERI_MO, Bph)
call phLR(TDA_W, nS, Aph, Bph, EcRPA, Om, XpY, XmY) call phLR(TDA_W, nS, Aph, Bph, EcRPA, Om, XpY, XmY)
if(print_W) call print_excitation_energies('phRPA@GW@RHF','singlet',nS,Om) if(print_W) call print_excitation_energies('phRPA@GW@RHF','singlet',nS,Om)
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy
call GW_excitation_density(nBas_MOs, nC, nO, nR, nS, ERI_MO, XpY, rho) call GW_excitation_density(nOrb, nC, nO, nR, nS, ERI_MO, XpY, rho)
if(regularize) call GW_regularization(nBas_MOs, nC, nO, nV, nR, nS, eGW, Om, rho) if(regularize) call GW_regularization(nOrb, nC, nO, nV, nR, nS, eGW, Om, rho)
call GW_self_energy(eta, nBas_MOs, nC, nO, nV, nR, nS, eGW, Om, rho, EcGM, SigC, Z) call GW_self_energy(eta, nOrb, nC, nO, nV, nR, nS, eGW, Om, rho, EcGM, SigC, Z)
! Make correlation self-energy Hermitian and transform it back to AO basis ! Make correlation self-energy Hermitian and transform it back to AO basis
SigC = 0.5d0*(SigC + transpose(SigC)) SigC = 0.5d0*(SigC + transpose(SigC))
call MOtoAO(nBas_AOs, nBas_MOs, S, c, SigC, SigCp) call MOtoAO(nBas, nOrb, S, c, SigC, SigCp)
! Solve the quasi-particle equation ! Solve the quasi-particle equation
@ -230,19 +230,19 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
! Kinetic energy ! Kinetic energy
ET = trace_matrix(nBas_AOs, matmul(P, T)) ET = trace_matrix(nBas, matmul(P, T))
! Potential energy ! Potential energy
EV = trace_matrix(nBas_AOs, matmul(P, V)) EV = trace_matrix(nBas, matmul(P, V))
! Hartree energy ! Hartree energy
EJ = 0.5d0*trace_matrix(nBas_AOs, matmul(P, J)) EJ = 0.5d0*trace_matrix(nBas, matmul(P, J))
! Exchange energy ! Exchange energy
EK = 0.25d0*trace_matrix(nBas_AOs, matmul(P, K)) EK = 0.25d0*trace_matrix(nBas, matmul(P, K))
! Total energy ! Total energy
@ -253,7 +253,7 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
if(max_diis > 1) then if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBas_AOs_Sq,nBas_AOs_Sq,n_diis,err_diis,F_diis,err,F) call DIIS_extrapolation(rcond,nBas_Sq,nBas_Sq,n_diis,err_diis,F_diis,err,F)
end if end if
@ -261,9 +261,9 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
Fp = matmul(transpose(X), matmul(F, X)) Fp = matmul(transpose(X), matmul(F, X))
cp(:,:) = Fp(:,:) cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas_MOs, cp, eGW) call diagonalize_matrix(nOrb, cp, eGW)
c = matmul(X, cp) c = matmul(X, cp)
call AOtoMO(nBas_AOs, nBas_MOs, c, SigCp, SigC) call AOtoMO(nBas, nOrb, c, SigCp, SigC)
! Density matrix ! Density matrix
@ -271,8 +271,8 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
! Print results ! Print results
call dipole_moment(nBas_AOs, P, nNuc, ZNuc, rNuc, dipole_int_AO, dipole) call dipole_moment(nBas, P, nNuc, ZNuc, rNuc, dipole_int_AO, dipole)
call print_qsRGW(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGW, c, SigC, Z, & call print_qsRGW(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGW, c, SigC, Z, &
ENuc, ET, EV, EJ, EK, EcGM, EcRPA, EqsGW, dipole) ENuc, ET, EV, EJ, EK, EcGM, EcRPA, EqsGW, dipole)
end do end do
@ -304,7 +304,7 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
if(dophBSE) then if(dophBSE) then
call GW_phBSE(dophBSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, & call GW_phBSE(dophBSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, &
nBas_MOs, nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eGW, eGW, EcBSE) nOrb, nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eGW, eGW, EcBSE)
if(exchange_kernel) then if(exchange_kernel) then
@ -339,7 +339,7 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
end if end if
call GW_phACFDT(exchange_kernel, doXBS, .true., TDA_W, TDA, dophBSE, singlet, triplet, & call GW_phACFDT(exchange_kernel, doXBS, .true., TDA_W, TDA, dophBSE, singlet, triplet, &
eta, nBas_MOs, nC, nO, nV, nR, nS, ERI_MO, eGW, eGW, EcBSE) eta, nOrb, nC, nO, nV, nR, nS, ERI_MO, eGW, eGW, EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -356,7 +356,7 @@ subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doX
if(doppBSE) then if(doppBSE) then
call GW_ppBSE(TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, nBas_MOs, & call GW_ppBSE(TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, &
nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eHF, eGW, EcBSE) nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eHF, eGW, EcBSE)
EcBSE(2) = 3d0*EcBSE(2) EcBSE(2) = 3d0*EcBSE(2)

95
src/HF/RHF.f90
View File

@ -2,7 +2,7 @@
! --- ! ---
subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, ZNuc, rNuc, ENuc, & subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, ZNuc, rNuc, ENuc, &
nBas_AOs, nBas_MOs, nO, S, T, V, Hc, ERI, dipole_int, X, ERHF, eHF, c, P) nBas, nOrb, nO, S, T, V, Hc, ERI, dipole_int, X, ERHF, eHF, c, P)
! Perform restricted Hartree-Fock calculation ! Perform restricted Hartree-Fock calculation
@ -19,24 +19,24 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
double precision,intent(in) :: level_shift double precision,intent(in) :: level_shift
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nNuc integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc) double precision,intent(in) :: ZNuc(nNuc)
double precision,intent(in) :: rNuc(nNuc,ncart) double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas_AOs,nBas_AOs) double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas_AOs,nBas_AOs) double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas_AOs,nBas_MOs) double precision,intent(in) :: X(nBas,nOrb)
double precision,intent(in) :: ERI(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas_AOs,nBas_AOs,ncart) double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables ! Local variables
integer :: nSCF integer :: nSCF
integer :: nBas_AOs_Sq integer :: nBas_Sq
integer :: n_diis integer :: n_diis
double precision :: ET double precision :: ET
double precision :: EV double precision :: EV
@ -59,9 +59,9 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
! Output variables ! Output variables
double precision,intent(out) :: ERHF double precision,intent(out) :: ERHF
double precision,intent(out) :: eHF(nBas_MOs) double precision,intent(out) :: eHF(nOrb)
double precision,intent(inout):: c(nBas_AOs,nBas_MOs) double precision,intent(inout):: c(nBas,nOrb)
double precision,intent(out) :: P(nBas_AOs,nBas_AOs) double precision,intent(out) :: P(nBas,nBas)
! Hello world ! Hello world
@ -73,35 +73,37 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
! Useful quantities ! Useful quantities
nBas_AOs_Sq = nBas_AOs*nBas_AOs nBas_Sq = nBas*nBas
! Memory allocation ! Memory allocation
allocate(J(nBas_AOs,nBas_AOs)) allocate(J(nBas,nBas))
allocate(K(nBas_AOs,nBas_AOs)) allocate(K(nBas,nBas))
allocate(err(nBas_AOs,nBas_AOs)) allocate(err(nBas,nBas))
allocate(F(nBas_AOs,nBas_AOs)) allocate(F(nBas,nBas))
allocate(cp(nBas_MOs,nBas_MOs)) allocate(cp(nOrb,nOrb))
allocate(Fp(nBas_MOs,nBas_MOs)) allocate(Fp(nOrb,nOrb))
allocate(err_diis(nBas_AOs_Sq,max_diis)) allocate(err_diis(nBas_Sq,max_diis))
allocate(F_diis(nBas_AOs_Sq,max_diis)) allocate(F_diis(nBas_Sq,max_diis))
! Guess coefficients and density matrix ! Guess coefficients and density matrix
call mo_guess(nBas_AOs, nBas_MOs, guess_type, S, Hc, X, c) call mo_guess(nBas, nOrb, guess_type, S, Hc, X, c)
!P(:,:) = 2d0 * matmul(c(:,1:nO), transpose(c(:,1:nO))) !P(:,:) = 2d0 * matmul(c(:,1:nO), transpose(c(:,1:nO)))
call dgemm('N', 'T', nBas_AOs, nBas_AOs, nO, 2.d0, c, nBas_AOs, c, nBas_AOs, 0.d0, P, nBas_AOs) call dgemm('N', 'T', nBas, nBas, nO, 2.d0, &
c(1,1), nBas, c(1,1), nBas, &
0.d0, P(1,1), nBas)
! Initialization ! Initialization
n_diis = 0 n_diis = 0
F_diis(:,:) = 0d0 F_diis(:,:) = 0d0
err_diis(:,:) = 0d0 err_diis(:,:) = 0d0
rcond = 0d0 rcond = 0d0
Conv = 1d0 Conv = 1d0
nSCF = 0 nSCF = 0
@ -124,10 +126,14 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
! Build Fock matrix ! Build Fock matrix
call Hartree_matrix_AO_basis(nBas_AOs, P, ERI, J) call Hartree_matrix_AO_basis(nBas, P, ERI, J)
call exchange_matrix_AO_basis(nBas_AOs, P, ERI, K) call exchange_matrix_AO_basis(nBas, P, ERI, K)
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
if(nBas .ne. nOrb) then
call AOtoMO(nBas, nOrb, c(1,1), F(1,1), Fp(1,1))
call MOtoAO(nBas, nOrb, S(1,1), c(1,1), Fp(1,1), F(1,1))
endif
! Check convergence ! Check convergence
@ -136,19 +142,19 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
! Kinetic energy ! Kinetic energy
ET = trace_matrix(nBas_AOs, matmul(P, T)) ET = trace_matrix(nBas, matmul(P, T))
! Potential energy ! Potential energy
EV = trace_matrix(nBas_AOs, matmul(P, V)) EV = trace_matrix(nBas, matmul(P, V))
! Hartree energy ! Hartree energy
EJ = 0.5d0*trace_matrix(nBas_AOs, matmul(P, J)) EJ = 0.5d0*trace_matrix(nBas, matmul(P, J))
! Exchange energy ! Exchange energy
EK = 0.25d0*trace_matrix(nBas_AOs, matmul(P, K)) EK = 0.25d0*trace_matrix(nBas, matmul(P, K))
! Total energy ! Total energy
@ -159,27 +165,36 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
if(max_diis > 1) then if(max_diis > 1) then
n_diis = min(n_diis+1, max_diis) n_diis = min(n_diis+1, max_diis)
call DIIS_extrapolation(rcond, nBas_AOs_Sq, nBas_AOs_Sq, n_diis, err_diis, F_diis, err, F) call DIIS_extrapolation(rcond, nBas_Sq, nBas_Sq, n_diis, err_diis, F_diis, err, F)
end if end if
! Level shift ! Level shift
if(level_shift > 0d0 .and. Conv > thresh) then if(level_shift > 0d0 .and. Conv > thresh) then
call level_shifting(level_shift, nBas_AOs, nBas_MOs, nO, S, c, F) call level_shifting(level_shift, nBas, nOrb, nO, S, c, F)
endif endif
! Diagonalize Fock matrix ! Diagonalize Fock matrix
Fp = matmul(transpose(X), matmul(F, X)) if(nBas .eq. nOrb) then
cp(:,:) = Fp(:,:) Fp = matmul(transpose(X), matmul(F, X))
call diagonalize_matrix(nBas_MOs, cp, eHF) cp(:,:) = Fp(:,:)
c = matmul(X, cp) call diagonalize_matrix(nOrb, cp, eHF)
c = matmul(X, cp)
else
Fp = matmul(transpose(c), matmul(F, c))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nOrb, cp, eHF)
c = matmul(c, cp)
endif
! Density matrix ! Density matrix
!P(:,:) = 2d0*matmul(c(:,1:nO), transpose(c(:,1:nO))) !P(:,:) = 2d0*matmul(c(:,1:nO), transpose(c(:,1:nO)))
call dgemm('N', 'T', nBas_AOs, nBas_AOs, nO, 2.d0, c, nBas_AOs, c, nBas_AOs, 0.d0, P, nBas_AOs) call dgemm('N', 'T', nBas, nBas, nO, 2.d0, &
c(1,1), nBas, c(1,1), nBas, &
0.d0, P(1,1), nBas)
! Dump results ! Dump results
@ -210,8 +225,8 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
! Compute dipole moments ! Compute dipole moments
call dipole_moment(nBas_AOs, P, nNuc, ZNuc, rNuc, dipole_int, dipole) call dipole_moment(nBas, P, nNuc, ZNuc, rNuc, dipole_int, dipole)
call print_RHF(nBas_AOs, nBas_MOs, nO, eHF, c, ENuc, ET, EV, EJ, EK, ERHF, dipole) call print_RHF(nBas, nOrb, nO, eHF, c, ENuc, ET, EV, EJ, EK, ERHF, dipole)
! Testing zone ! Testing zone

44
src/HF/RHF_search.f90
View File

@ -2,7 +2,7 @@
! --- ! ---
subroutine RHF_search(maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, ZNuc, rNuc, ENuc, & subroutine RHF_search(maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, ZNuc, rNuc, ENuc, &
nBas_AOs, nBas_MOs, nC, nO, nV, nR, S, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, & nBas, nOrb, nC, nO, nV, nR, S, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, &
X, ERHF, e, c, P) X, ERHF, e, c, P)
! Search for RHF solutions ! Search for RHF solutions
@ -16,7 +16,7 @@ subroutine RHF_search(maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, Z
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
double precision,intent(in) :: level_shift double precision,intent(in) :: level_shift
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
@ -25,15 +25,15 @@ subroutine RHF_search(maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, Z
double precision,intent(in) :: ZNuc(nNuc) double precision,intent(in) :: ZNuc(nNuc)
double precision,intent(in) :: rNuc(nNuc,ncart) double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas_AOs,nBas_AOs) double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas_AOs,nBas_AOs) double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas_AOs,nBas_MOs) double precision,intent(in) :: X(nBas,nOrb)
double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(inout):: ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs) double precision,intent(inout):: ERI_MO(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: dipole_int_AO(nBas_AOs,nBas_AOs,ncart) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(inout):: dipole_int_MO(nBas_MOs,nBas_MOs,ncart) double precision,intent(inout):: dipole_int_MO(nOrb,nOrb,ncart)
! Local variables ! Local variables
@ -62,9 +62,9 @@ subroutine RHF_search(maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, Z
! Output variables ! Output variables
double precision,intent(out) :: ERHF double precision,intent(out) :: ERHF
double precision,intent(out) :: e(nBas_MOs) double precision,intent(out) :: e(nOrb)
double precision,intent(inout):: c(nBas_AOs,nBas_MOs) double precision,intent(inout):: c(nBas,nOrb)
double precision,intent(out) :: P(nBas_AOs,nBas_AOs) double precision,intent(out) :: P(nBas,nBas)
! Memory allocation ! Memory allocation
@ -80,7 +80,7 @@ subroutine RHF_search(maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, Z
nS = (nO - nC)*(nV - nR) nS = (nO - nC)*(nV - nR)
allocate(Aph(nS,nS), Bph(nS,nS), AB(nS,nS), Om(nS)) allocate(Aph(nS,nS), Bph(nS,nS), AB(nS,nS), Om(nS))
allocate(R(nBas_MOs,nBas_MOs), ExpR(nBas_MOs,nBas_MOs)) allocate(R(nOrb,nOrb), ExpR(nOrb,nOrb))
!------------------! !------------------!
! Search algorithm ! ! Search algorithm !
@ -97,7 +97,7 @@ subroutine RHF_search(maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, Z
call wall_time(start_HF) call wall_time(start_HF)
call RHF(.false., maxSCF, thresh, max_diis, guess, level_shift, nNuc, ZNuc, rNuc, ENuc, & call RHF(.false., maxSCF, thresh, max_diis, guess, level_shift, nNuc, ZNuc, rNuc, ENuc, &
nBas_AOs, nBas_MOs, nO, S, T, V, Hc, ERI_AO, dipole_int_AO, X, ERHF, e, c, P) nBas, nOrb, nO, S, T, V, Hc, ERI_AO, dipole_int_AO, X, ERHF, e, c, P)
call wall_time(end_HF) call wall_time(end_HF)
t_HF = end_HF - start_HF t_HF = end_HF - start_HF
@ -113,9 +113,9 @@ subroutine RHF_search(maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, Z
write(*,*) 'AO to MO transformation... Please be patient' write(*,*) 'AO to MO transformation... Please be patient'
write(*,*) write(*,*)
do ixyz = 1, ncart do ixyz = 1, ncart
call AOtoMO(nBas_AOs, nBas_MOs, c, dipole_int_AO(1,1,ixyz), dipole_int_MO(1,1,ixyz)) call AOtoMO(nBas, nOrb, c, dipole_int_AO(1,1,ixyz), dipole_int_MO(1,1,ixyz))
end do end do
call AOtoMO_ERI_RHF(nBas_AOs, nBas_MOs, c, ERI_AO, ERI_MO) call AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO)
call wall_time(end_AOtoMO) call wall_time(end_AOtoMO)
t_AOtoMO = end_AOtoMO - start_AOtoMO t_AOtoMO = end_AOtoMO - start_AOtoMO
@ -128,8 +128,8 @@ subroutine RHF_search(maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, Z
ispin = 1 ispin = 1
call phLR_A(ispin,.false.,nBas_MOs,nC,nO,nV,nR,nS,1d0,e,ERI_MO,Aph) call phLR_A(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,e,ERI_MO,Aph)
call phLR_B(ispin,.false.,nBas_MOs,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) call phLR_B(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
AB(:,:) = Aph(:,:) + Bph(:,:) AB(:,:) = Aph(:,:) + Bph(:,:)
@ -169,14 +169,14 @@ subroutine RHF_search(maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, Z
R(:,:) = 0d0 R(:,:) = 0d0
ia = 0 ia = 0
do i=nC+1,nO do i=nC+1,nO
do a=nO+1,nBas_MOs-nR do a=nO+1,nOrb-nR
ia = ia + 1 ia = ia + 1
R(a,i) = +AB(ia,eig) R(a,i) = +AB(ia,eig)
R(i,a) = -AB(ia,eig) R(i,a) = -AB(ia,eig)
end do end do
end do end do
call matrix_exponential(nBas_MOs, R, ExpR) call matrix_exponential(nOrb, R, ExpR)
c = matmul(c, ExpR) c = matmul(c, ExpR)
else else

82
src/HF/ROHF.f90
View File

@ -2,7 +2,7 @@
! --- ! ---
subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift, nNuc, ZNuc, rNuc, ENuc, & subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift, nNuc, ZNuc, rNuc, ENuc, &
nBas_AOs, nBas_MOs, nO, S, T, V, Hc, ERI, dipole_int, X, EROHF, eHF, c, Ptot) nBas, nOrb, nO, S, T, V, Hc, ERI, dipole_int, X, EROHF, eHF, c, Ptot)
! Perform restricted open-shell Hartree-Fock calculation ! Perform restricted open-shell Hartree-Fock calculation
@ -19,7 +19,7 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
double precision,intent(in) :: mix double precision,intent(in) :: mix
double precision,intent(in) :: level_shift double precision,intent(in) :: level_shift
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nNuc integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc) double precision,intent(in) :: ZNuc(nNuc)
@ -27,18 +27,18 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
integer,intent(in) :: nO(nspin) integer,intent(in) :: nO(nspin)
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas_AOs,nBas_AOs) double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas_AOs,nBas_AOs) double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas_AOs,nBas_MOs) double precision,intent(in) :: X(nBas,nOrb)
double precision,intent(in) :: ERI(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas_AOs,nBas_AOs,ncart) double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables ! Local variables
integer :: nSCF integer :: nSCF
integer :: nBas_AOs_Sq integer :: nBas_Sq
integer :: n_diis integer :: n_diis
double precision :: Conv double precision :: Conv
double precision :: rcond double precision :: rcond
@ -65,9 +65,9 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
! Output variables ! Output variables
double precision,intent(out) :: EROHF double precision,intent(out) :: EROHF
double precision,intent(out) :: eHF(nBas_MOs) double precision,intent(out) :: eHF(nOrb)
double precision,intent(inout):: c(nBas_AOs,nBas_MOs) double precision,intent(inout):: c(nBas,nOrb)
double precision,intent(out) :: Ptot(nBas_AOs,nBas_AOs) double precision,intent(out) :: Ptot(nBas,nBas)
! Hello world ! Hello world
@ -79,30 +79,30 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
! Useful stuff ! Useful stuff
nBas_AOs_Sq = nBas_AOs*nBas_AOs nBas_Sq = nBas*nBas
! Memory allocation ! Memory allocation
allocate(J(nBas_AOs,nBas_AOs,nspin)) allocate(J(nBas,nBas,nspin))
allocate(K(nBas_AOs,nBas_AOs,nspin)) allocate(K(nBas,nBas,nspin))
allocate(F(nBas_AOs,nBas_AOs,nspin)) allocate(F(nBas,nBas,nspin))
allocate(Ftot(nBas_AOs,nBas_AOs)) allocate(Ftot(nBas,nBas))
allocate(P(nBas_AOs,nBas_AOs,nspin)) allocate(P(nBas,nBas,nspin))
allocate(err(nBas_AOs,nBas_AOs)) allocate(err(nBas,nBas))
allocate(Fp(nBas_MOs,nBas_MOs)) allocate(Fp(nOrb,nOrb))
allocate(cp(nBas_MOs,nBas_MOs)) allocate(cp(nOrb,nOrb))
allocate(err_diis(nBas_AOs_Sq,max_diis)) allocate(err_diis(nBas_Sq,max_diis))
allocate(F_diis(nBas_AOs_Sq,max_diis)) allocate(F_diis(nBas_Sq,max_diis))
! Guess coefficients and demsity matrices ! Guess coefficients and demsity matrices
call mo_guess(nBas_AOs, nBas_MOs, guess_type, S, Hc, X, c) call mo_guess(nBas, nOrb, guess_type, S, Hc, X, c)
do ispin = 1, nspin do ispin = 1, nspin
!P(:,:,ispin) = matmul(c(:,1:nO(ispin)), transpose(c(:,1:nO(ispin)))) !P(:,:,ispin) = matmul(c(:,1:nO(ispin)), transpose(c(:,1:nO(ispin))))
call dgemm('N', 'T', nBas_AOs, nBas_AOs, nO(ispin), 1.d0, c, nBas_AOs, c, nBas_AOs, 0.d0, P(1,1,ispin), nBas_AOs) call dgemm('N', 'T', nBas, nBas, nO(ispin), 1.d0, c, nBas, c, nBas, 0.d0, P(1,1,ispin), nBas)
end do end do
Ptot(:,:) = P(:,:,1) + P(:,:,2) Ptot(:,:) = P(:,:,1) + P(:,:,2)
@ -135,13 +135,13 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
! Build Hartree repulsion ! Build Hartree repulsion
do ispin = 1, nspin do ispin = 1, nspin
call Hartree_matrix_AO_basis(nBas_AOs, P(:,:,ispin), ERI(:,:,:,:), J(:,:,ispin)) call Hartree_matrix_AO_basis(nBas, P(:,:,ispin), ERI(:,:,:,:), J(:,:,ispin))
end do end do
! Compute exchange potential ! Compute exchange potential
do ispin = 1, nspin do ispin = 1, nspin
call exchange_matrix_AO_basis(nBas_AOs, P(:,:,ispin), ERI(:,:,:,:), K(:,:,ispin)) call exchange_matrix_AO_basis(nBas, P(:,:,ispin), ERI(:,:,:,:), K(:,:,ispin))
end do end do
! Build Fock operator ! Build Fock operator
@ -150,7 +150,7 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + K(:,:,ispin) F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + K(:,:,ispin)
end do end do
call ROHF_fock_matrix(nBas_AOs, nBas_MOs, nO(1), nO(2), S, c, F(:,:,1), F(:,:,2), Ftot) call ROHF_fock_matrix(nBas, nOrb, nO(1), nO(2), S, c, F(:,:,1), F(:,:,2), Ftot)
! Check convergence ! Check convergence
@ -160,25 +160,25 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
! Kinetic energy ! Kinetic energy
do ispin = 1, nspin do ispin = 1, nspin
ET(ispin) = trace_matrix(nBas_AOs, matmul(P(:,:,ispin), T(:,:))) ET(ispin) = trace_matrix(nBas, matmul(P(:,:,ispin), T(:,:)))
end do end do
! Potential energy ! Potential energy
do ispin = 1, nspin do ispin = 1, nspin
EV(ispin) = trace_matrix(nBas_AOs, matmul(P(:,:,ispin), V(:,:))) EV(ispin) = trace_matrix(nBas, matmul(P(:,:,ispin), V(:,:)))
end do end do
! Hartree energy ! Hartree energy
EJ(1) = 0.5d0*trace_matrix(nBas_AOs, matmul(P(:,:,1), J(:,:,1))) EJ(1) = 0.5d0*trace_matrix(nBas, matmul(P(:,:,1), J(:,:,1)))
EJ(2) = trace_matrix(nBas_AOs, matmul(P(:,:,1), J(:,:,2))) EJ(2) = trace_matrix(nBas, matmul(P(:,:,1), J(:,:,2)))
EJ(3) = 0.5d0*trace_matrix(nBas_AOs, matmul(P(:,:,2), J(:,:,2))) EJ(3) = 0.5d0*trace_matrix(nBas, matmul(P(:,:,2), J(:,:,2)))
! Exchange energy ! Exchange energy
do ispin = 1, nspin do ispin = 1, nspin
EK(ispin) = 0.5d0*trace_matrix(nBas_AOs, matmul(P(:,:,ispin), K(:,:,ispin))) EK(ispin) = 0.5d0*trace_matrix(nBas, matmul(P(:,:,ispin), K(:,:,ispin)))
end do end do
! Total energy ! Total energy
@ -190,7 +190,7 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
if(max_diis > 1) then if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBas_AOs_Sq,nBas_AOs_Sq,n_diis,err_diis,F_diis,err,Ftot) call DIIS_extrapolation(rcond,nBas_Sq,nBas_Sq,n_diis,err_diis,F_diis,err,Ftot)
end if end if
@ -199,7 +199,7 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
if(level_shift > 0d0 .and. Conv > thresh) then if(level_shift > 0d0 .and. Conv > thresh) then
do ispin=1,nspin do ispin=1,nspin
call level_shifting(level_shift, nBas_AOs, nBas_MOs, maxval(nO), S, c, Ftot) call level_shifting(level_shift, nBas, nOrb, maxval(nO), S, c, Ftot)
end do end do
end if end if
@ -211,7 +211,7 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
! Diagonalize Fock matrix to get eigenvectors and eigenvalues ! Diagonalize Fock matrix to get eigenvectors and eigenvalues
cp(:,:) = Fp(:,:) cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas_MOs, cp, eHF) call diagonalize_matrix(nOrb, cp, eHF)
! Back-transform eigenvectors in non-orthogonal basis ! Back-transform eigenvectors in non-orthogonal basis
@ -221,7 +221,7 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
do ispin = 1, nspin do ispin = 1, nspin
!P(:,:,ispin) = matmul(c(:,1:nO(ispin)), transpose(c(:,1:nO(ispin)))) !P(:,:,ispin) = matmul(c(:,1:nO(ispin)), transpose(c(:,1:nO(ispin))))
call dgemm('N', 'T', nBas_AOs, nBas_AOs, nO(ispin), 1.d0, c, nBas_AOs, c, nBas_AOs, 0.d0, P(1,1,ispin), nBas_AOs) call dgemm('N', 'T', nBas, nBas, nO(ispin), 1.d0, c, nBas, c, nBas, 0.d0, P(1,1,ispin), nBas)
end do end do
Ptot(:,:) = P(:,:,1) + P(:,:,2) Ptot(:,:) = P(:,:,1) + P(:,:,2)
@ -254,8 +254,8 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
! Compute final UHF energy ! Compute final UHF energy
call dipole_moment(nBas_AOs,Ptot,nNuc,ZNuc,rNuc,dipole_int,dipole) call dipole_moment(nBas,Ptot,nNuc,ZNuc,rNuc,dipole_int,dipole)
call print_ROHF(nBas_AOs, nBas_MOs, nO, eHF, c, ENuc, ET, EV, EJ, EK, EROHF, dipole) call print_ROHF(nBas, nOrb, nO, eHF, c, ENuc, ET, EV, EJ, EK, EROHF, dipole)
! Print test values ! Print test values

28
src/HF/ROHF_fock_matrix.f90
View File

@ -1,7 +1,7 @@
! --- ! ---
subroutine ROHF_fock_matrix(nBas_AOs, nBas_MOs, nOa, nOb, S, c, FaAO, FbAO, FAO) subroutine ROHF_fock_matrix(nBas, nOrb, nOa, nOb, S, c, FaAO, FbAO, FAO)
! Construct the ROHF Fock matrix in the AO basis ! Construct the ROHF Fock matrix in the AO basis
! For open shells, the ROHF Fock matrix in the MO basis reads ! For open shells, the ROHF Fock matrix in the MO basis reads
@ -20,14 +20,14 @@ subroutine ROHF_fock_matrix(nBas_AOs, nBas_MOs, nOa, nOb, S, c, FaAO, FbAO, FAO)
! Input variables ! Input variables
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nOa integer,intent(in) :: nOa
integer,intent(in) :: nOb integer,intent(in) :: nOb
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: c(nBas_AOs,nBas_MOs) double precision,intent(in) :: c(nBas,nOrb)
double precision,intent(inout):: FaAO(nBas_AOs,nBas_AOs) double precision,intent(inout):: FaAO(nBas,nBas)
double precision,intent(inout):: FbAO(nBas_AOs,nBas_AOs) double precision,intent(inout):: FbAO(nBas,nBas)
! Local variables ! Local variables
@ -45,11 +45,11 @@ subroutine ROHF_fock_matrix(nBas_AOs, nBas_MOs, nOa, nOb, S, c, FaAO, FbAO, FAO)
! Output variables ! Output variables
double precision,intent(out) :: FAO(nBas_AOs,nBas_AOs) double precision,intent(out) :: FAO(nBas,nBas)
! Memory allocation ! Memory allocation
allocate(F(nBas_MOs,nBas_MOs), Fa(nBas_MOs,nBas_MOs), Fb(nBas_MOs,nBas_MOs)) allocate(F(nOrb,nOrb), Fa(nOrb,nOrb), Fb(nOrb,nOrb))
! Roothan canonicalization parameters ! Roothan canonicalization parameters
@ -66,12 +66,12 @@ subroutine ROHF_fock_matrix(nBas_AOs, nBas_MOs, nOa, nOb, S, c, FaAO, FbAO, FAO)
nC = min(nOa, nOb) nC = min(nOa, nOb)
nO = abs(nOa - nOb) nO = abs(nOa - nOb)
nV = nBas_AOs - nC - nO nV = nBas - nC - nO
! Block-by-block Fock matrix ! Block-by-block Fock matrix
call AOtoMO(nBas_AOs, nBas_MOs, c, FaAO, Fa) call AOtoMO(nBas, nOrb, c, FaAO, Fa)
call AOtoMO(nBas_AOs, nBas_MOs, c, FbAO, Fb) call AOtoMO(nBas, nOrb, c, FbAO, Fb)
F(1:nC, 1:nC ) = aC*Fa(1:nC, 1:nC ) + bC*Fb(1:nC, 1:nC ) F(1:nC, 1:nC ) = aC*Fa(1:nC, 1:nC ) + bC*Fb(1:nC, 1:nC )
F(1:nC, nC+1:nC+nO ) = Fb(1:nC, nC+1:nC+nO ) F(1:nC, nC+1:nC+nO ) = Fb(1:nC, nC+1:nC+nO )
@ -85,9 +85,9 @@ subroutine ROHF_fock_matrix(nBas_AOs, nBas_MOs, nOa, nOb, S, c, FaAO, FbAO, FAO)
F(nO+nC+1:nC+nO+nV, nC+1:nC+nO ) = Fa(nO+nC+1:nC+nO+nV, nC+1:nC+nO ) F(nO+nC+1:nC+nO+nV, nC+1:nC+nO ) = Fa(nO+nC+1:nC+nO+nV, nC+1:nC+nO )
F(nO+nC+1:nC+nO+nV,nO+nC+1:nC+nO+nV) = aV*Fa(nO+nC+1:nC+nO+nV,nO+nC+1:nC+nO+nV) + bV*Fb(nO+nC+1:nC+nO+nV,nO+nC+1:nC+nO+nV) F(nO+nC+1:nC+nO+nV,nO+nC+1:nC+nO+nV) = aV*Fa(nO+nC+1:nC+nO+nV,nO+nC+1:nC+nO+nV) + bV*Fb(nO+nC+1:nC+nO+nV,nO+nC+1:nC+nO+nV)
call MOtoAO(nBas_AOs, nBas_MOs, S, c, F, FAO) call MOtoAO(nBas, nOrb, S, c, F, FAO)
call MOtoAO(nBas_AOs, nBas_MOs, S, c, Fa, FaAO) call MOtoAO(nBas, nOrb, S, c, Fa, FaAO)
call MOtoAO(nBas_AOs, nBas_MOs, S, c, Fb, FbAO) call MOtoAO(nBas, nOrb, S, c, Fb, FbAO)
deallocate(F, Fa, Fb) deallocate(F, Fa, Fb)

14
src/HF/core_guess.f90
View File

@ -1,4 +1,4 @@
subroutine core_guess(nBas_AOs, nBas_MOs, Hc, X, c) subroutine core_guess(nBas, nOrb, Hc, X, c)
! Core guess of the molecular orbitals for HF calculation ! Core guess of the molecular orbitals for HF calculation
@ -6,9 +6,9 @@ subroutine core_guess(nBas_AOs, nBas_MOs, Hc, X, c)
! Input variables ! Input variables
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas_AOs,nBas_MOs) double precision,intent(in) :: X(nBas,nOrb)
! Local variables ! Local variables
@ -18,17 +18,17 @@ subroutine core_guess(nBas_AOs, nBas_MOs, Hc, X, c)
! Output variables ! Output variables
double precision,intent(out) :: c(nBas_AOs,nBas_MOs) double precision,intent(out) :: c(nBas,nOrb)
! Memory allocation ! Memory allocation
allocate(cp(nBas_MOs,nBas_MOs), e(nBas_MOs)) allocate(cp(nOrb,nOrb), e(nOrb))
! Core guess ! Core guess
cp(:,:) = matmul(transpose(X(:,:)), matmul(Hc(:,:), X(:,:))) cp(:,:) = matmul(transpose(X(:,:)), matmul(Hc(:,:), X(:,:)))
call diagonalize_matrix(nBas_MOs, cp, e) call diagonalize_matrix(nOrb, cp, e)
c(:,:) = matmul(X(:,:), cp(:,:)) c(:,:) = matmul(X(:,:), cp(:,:))
deallocate(cp, e) deallocate(cp, e)

20
src/HF/huckel_guess.f90
View File

@ -1,4 +1,4 @@
subroutine huckel_guess(nBas_AOs, nBas_MOs, S, Hc, X, c) subroutine huckel_guess(nBas, nOrb, S, Hc, X, c)
! Hickel guess ! Hickel guess
@ -6,10 +6,10 @@ subroutine huckel_guess(nBas_AOs, nBas_MOs, S, Hc, X, c)
! Input variables ! Input variables
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas_AOs,nBas_MOs) double precision,intent(in) :: X(nBas,nOrb)
! Local variables ! Local variables
@ -20,11 +20,11 @@ subroutine huckel_guess(nBas_AOs, nBas_MOs, S, Hc, X, c)
! Output variables ! Output variables
double precision,intent(out) :: c(nBas_AOs,nBas_MOs) double precision,intent(out) :: c(nBas,nOrb)
! Memory allocation ! Memory allocation
allocate(F(nBas_AOs,nBas_AOs)) allocate(F(nBas,nBas))
! Extended Huckel parameter ! Extended Huckel parameter
@ -32,9 +32,9 @@ subroutine huckel_guess(nBas_AOs, nBas_MOs, S, Hc, X, c)
! GWH approximation ! GWH approximation
do mu = 1, nBas_AOs do mu = 1, nBas
F(mu,mu) = Hc(mu,mu) F(mu,mu) = Hc(mu,mu)
do nu = mu+1, nBas_AOs do nu = mu+1, nBas
F(mu,nu) = 0.5d0*a*S(mu,nu)*(Hc(mu,mu) + Hc(nu,nu)) F(mu,nu) = 0.5d0*a*S(mu,nu)*(Hc(mu,mu) + Hc(nu,nu))
F(nu,mu) = F(mu,nu) F(nu,mu) = F(mu,nu)
@ -42,7 +42,7 @@ subroutine huckel_guess(nBas_AOs, nBas_MOs, S, Hc, X, c)
end do end do
end do end do
call core_guess(nBas_AOs, nBas_MOs, F, X, c) call core_guess(nBas, nOrb, F, X, c)
deallocate(F) deallocate(F)

16
src/HF/mo_guess.f90
View File

@ -1,7 +1,7 @@
! --- ! ---
subroutine mo_guess(nBas_AOs, nBas_MOs, guess_type, S, Hc, X, c) subroutine mo_guess(nBas, nOrb, guess_type, S, Hc, X, c)
! Guess of the molecular orbitals for HF calculation ! Guess of the molecular orbitals for HF calculation
@ -9,15 +9,15 @@ subroutine mo_guess(nBas_AOs, nBas_MOs, guess_type, S, Hc, X, c)
! Input variables ! Input variables
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: guess_type integer,intent(in) :: guess_type
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas_AOs,nBas_MOs) double precision,intent(in) :: X(nBas,nOrb)
! Output variables ! Output variables
double precision,intent(inout) :: c(nBas_AOs,nBas_MOs) double precision,intent(inout) :: c(nBas,nOrb)
if(guess_type == 0) then if(guess_type == 0) then
@ -27,12 +27,12 @@ subroutine mo_guess(nBas_AOs, nBas_MOs, guess_type, S, Hc, X, c)
elseif(guess_type == 1) then elseif(guess_type == 1) then
write(*,*) 'Core guess...' write(*,*) 'Core guess...'
call core_guess(nBas_AOs, nBas_MOs, Hc, X, c) call core_guess(nBas, nOrb, Hc, X, c)
elseif(guess_type == 2) then elseif(guess_type == 2) then
write(*,*) 'Huckel guess...' write(*,*) 'Huckel guess...'
call huckel_guess(nBas_AOs, nBas_MOs, S, Hc, X, c) call huckel_guess(nBas, nOrb, S, Hc, X, c)
elseif(guess_type == 3) then elseif(guess_type == 3) then

12
src/HF/print_RHF.f90
View File

@ -1,7 +1,7 @@
! --- ! ---
subroutine print_RHF(nBas_AOs, nBas_MOs, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, ERHF, dipole) subroutine print_RHF(nBas, nOrb, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, ERHF, dipole)
! Print one-electron energies and other stuff for G0W0 ! Print one-electron energies and other stuff for G0W0
@ -10,10 +10,10 @@ subroutine print_RHF(nBas_AOs, nBas_MOs, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, ERH
! Input variables ! Input variables
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nO integer,intent(in) :: nO
double precision,intent(in) :: eHF(nBas_MOs) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs) double precision,intent(in) :: cHF(nBas,nOrb)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: ET double precision,intent(in) :: ET
double precision,intent(in) :: EV double precision,intent(in) :: EV
@ -78,13 +78,13 @@ subroutine print_RHF(nBas_AOs, nBas_MOs, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, ERH
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A50)') ' RHF orbital coefficients ' write(*,'(A50)') ' RHF orbital coefficients '
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call matout(nBas_AOs, nBas_MOs, cHF) call matout(nBas, nOrb, cHF)
write(*,*) write(*,*)
end if end if
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A50)') ' RHF orbital energies (au) ' write(*,'(A50)') ' RHF orbital energies (au) '
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call vecout(nBas_MOs, eHF) call vecout(nOrb, eHF)
write(*,*) write(*,*)
end subroutine end subroutine

14
src/HF/print_ROHF.f90
View File

@ -1,17 +1,17 @@
! --- ! ---
subroutine print_ROHF(nBas_AOs, nBas_MOs, nO, eHF, c, ENuc, ET, EV, EJ, Ex, EROHF, dipole) subroutine print_ROHF(nBas, nOrb, nO, eHF, c, ENuc, ET, EV, EJ, Ex, EROHF, dipole)
! Print one- and two-electron energies and other stuff for RoHF calculation ! Print one- and two-electron energies and other stuff for RoHF calculation
implicit none implicit none
include 'parameters.h' include 'parameters.h'
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nO(nspin) integer,intent(in) :: nO(nspin)
double precision,intent(in) :: eHF(nBas_MOs) double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: c(nBas_AOs,nBas_MOs) double precision,intent(in) :: c(nBas,nOrb)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: ET(nspin) double precision,intent(in) :: ET(nspin)
double precision,intent(in) :: EV(nspin) double precision,intent(in) :: EV(nspin)
@ -34,7 +34,7 @@ subroutine print_ROHF(nBas_AOs, nBas_MOs, nO, eHF, c, ENuc, ET, EV, EJ, Ex, EROH
do ispin=1,nspin do ispin=1,nspin
if(nO(ispin) > 0) then if(nO(ispin) > 0) then
HOMO(ispin) = eHF(nO(ispin)) HOMO(ispin) = eHF(nO(ispin))
if(nO(ispin) < nBas_MOs) then if(nO(ispin) < nOrb) then
LUMO(ispin) = eHF(nO(ispin)+1) LUMO(ispin) = eHF(nO(ispin)+1)
else else
LUMO(ispin) = 0d0 LUMO(ispin) = 0d0
@ -105,13 +105,13 @@ subroutine print_ROHF(nBas_AOs, nBas_MOs, nO, eHF, c, ENuc, ET, EV, EJ, Ex, EROH
write(*,'(A50)') '-----------------------------------------' write(*,'(A50)') '-----------------------------------------'
write(*,'(A50)') 'ROHF orbital coefficients ' write(*,'(A50)') 'ROHF orbital coefficients '
write(*,'(A50)') '-----------------------------------------' write(*,'(A50)') '-----------------------------------------'
call matout(nBas_AOs, nBas_MOs, c) call matout(nBas, nOrb, c)
write(*,*) write(*,*)
end if end if
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A50)') ' ROHF orbital energies (au) ' write(*,'(A50)') ' ROHF orbital energies (au) '
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call vecout(nBas_MOs, eHF) call vecout(nOrb, eHF)
write(*,*) write(*,*)
end subroutine end subroutine

84
src/QuAcK/QuAcK.f90
View File

@ -15,7 +15,7 @@ program QuAcK
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
logical :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh logical :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh
integer :: nNuc, nBas_AOs, nBas_MOs integer :: nNuc, nBas, nOrb
integer :: nC(nspin) integer :: nC(nspin)
integer :: nO(nspin) integer :: nO(nspin)
integer :: nV(nspin) integer :: nV(nspin)
@ -69,7 +69,9 @@ program QuAcK
logical :: dotest,doRtest,doUtest,doGtest logical :: dotest,doRtest,doUtest,doGtest
integer :: i, j integer :: i, j, j0
double precision :: acc_d, acc_nd
double precision, allocatable :: tmp1(:,:), tmp2(:,:)
!-------------! !-------------!
! Hello World ! ! Hello World !
@ -130,8 +132,8 @@ program QuAcK
! nO = number of occupied orbitals ! ! nO = number of occupied orbitals !
! nV = number of virtual orbitals (see below) ! ! nV = number of virtual orbitals (see below) !
! nR = number of Rydberg orbitals ! ! nR = number of Rydberg orbitals !
! nBas_AOs = number of basis functions in AOs ! ! nBas = number of basis functions in AOs !
! nBas_MOs = number of basis functions in MOs ! ! nOrb = number of basis functions in MOs !
!---------------------------------------------------! !---------------------------------------------------!
call read_molecule(nNuc,nO,nC,nR) call read_molecule(nNuc,nO,nC,nR)
@ -145,7 +147,7 @@ program QuAcK
! Read basis set information from PySCF ! ! Read basis set information from PySCF !
!---------------------------------------! !---------------------------------------!
call read_basis_pyscf(nBas_AOs, nO, nV) call read_basis_pyscf(nBas, nO, nV)
!--------------------------------------! !--------------------------------------!
! Read one- and two-electron integrals ! ! Read one- and two-electron integrals !
@ -153,19 +155,19 @@ program QuAcK
! Memory allocation for one- and two-electron integrals ! Memory allocation for one- and two-electron integrals
allocate(S(nBas_AOs,nBas_AOs)) allocate(S(nBas,nBas))
allocate(T(nBas_AOs,nBas_AOs)) allocate(T(nBas,nBas))
allocate(V(nBas_AOs,nBas_AOs)) allocate(V(nBas,nBas))
allocate(Hc(nBas_AOs,nBas_AOs)) allocate(Hc(nBas,nBas))
allocate(ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs)) allocate(ERI_AO(nBas,nBas,nBas,nBas))
allocate(dipole_int_AO(nBas_AOs,nBas_AOs,ncart)) allocate(dipole_int_AO(nBas,nBas,ncart))
! Read integrals ! Read integrals
call wall_time(start_int) call wall_time(start_int)
call read_integrals(nBas_AOs, S(1,1), T(1,1), V(1,1), Hc(1,1), ERI_AO(1,1,1,1)) call read_integrals(nBas, S(1,1), T(1,1), V(1,1), Hc(1,1), ERI_AO(1,1,1,1))
call read_dipole_integrals(nBas_AOs, dipole_int_AO) call read_dipole_integrals(nBas, dipole_int_AO)
call wall_time(end_int) call wall_time(end_int)
@ -176,39 +178,61 @@ program QuAcK
! Compute orthogonalization matrix ! Compute orthogonalization matrix
!call orthogonalization_matrix(nBas_AOs, S, X) !call orthogonalization_matrix(nBas, S, X)
allocate(Uvec(nBas_AOs,nBas_AOs), Uval(nBas_AOs)) allocate(Uvec(nBas,nBas), Uval(nBas))
Uvec(1:nBas_AOs,1:nBas_AOs) = S(1:nBas_AOs,1:nBas_AOs) Uvec(1:nBas,1:nBas) = S(1:nBas,1:nBas)
call diagonalize_matrix(nBas_AOs, Uvec, Uval) call diagonalize_matrix(nBas, Uvec, Uval)
nBas_MOs = 0 nOrb = 0
do i = 1, nBas_AOs do i = 1, nBas
if(Uval(i) > 1d-6) then if(Uval(i) > 1d-6) then
Uval(i) = 1d0 / dsqrt(Uval(i)) Uval(i) = 1d0 / dsqrt(Uval(i))
nBas_MOs = nBas_MOs + 1 nOrb = nOrb + 1
else else
write(*,*) ' Eigenvalue',i,'too small for canonical orthogonalization' write(*,*) ' Eigenvalue',i,'too small for canonical orthogonalization'
end if end if
end do end do
write(*,'(A38)') '--------------------------------------' write(*,'(A38)') '--------------------------------------'
write(*,'(A38,1X,I16)') 'Number of basis functions (AOs)', nBas_AOs write(*,'(A38,1X,I16)') 'Number of basis functions (AOs)', nBas
write(*,'(A38,1X,I16)') 'Number of basis functions (MOs)', nBas_MOs write(*,'(A38,1X,I16)') 'Number of basis functions (MOs)', nOrb
write(*,'(A38,1X,F9.3)') ' % of discarded orbitals = ', 100.d0 * (1.d0 - dble(nBas_MOs)/dble(nBas_AOs)) write(*,'(A38,1X,F9.3)') ' % of discarded orbitals = ', 100.d0 * (1.d0 - dble(nOrb)/dble(nBas))
write(*,'(A38)') '--------------------------------------' write(*,'(A38)') '--------------------------------------'
write(*,*) write(*,*)
allocate(X(nBas_AOs,nBas_MOs)) j0 = nBas - nOrb
do j = 1, nBas_MOs allocate(X(nBas,nOrb))
do i = 1, nBas_AOs do j = j0+1, nBas
X(i,j) = Uvec(i,j) * Uval(j) do i = 1, nBas
X(i,j-j0) = Uvec(i,j) * Uval(j)
enddo enddo
enddo enddo
deallocate(Uvec, Uval) deallocate(Uvec, Uval)
!! check if X.T S X = 1_(nOrb,nOrb)
!allocate(tmp1(nOrb,nBas), tmp2(nOrb,nOrb))
!call dgemm("T", "N", nOrb, nBas, nBas, 1.d0, &
! X(1,1), nBas, S(1,1), nBas, &
! 0.d0, tmp1(1,1), nOrb)
!call dgemm("N", "N", nOrb, nOrb, nBas, 1.d0, &
! tmp1(1,1), nOrb, X(1,1), nBas, &
! 0.d0, tmp2(1,1), nOrb)
!acc_d = 0.d0
!acc_nd = 0.d0
!do i = 1, nOrb
! !write(*,'(1000(F15.7,2X))') (tmp2(i,j), j = 1, nOrb)
! acc_d = acc_d + tmp2(i,i)
! do j = 1, nOrb
! if(j == i) cycle
! acc_nd = acc_nd + dabs(tmp2(j,i))
! enddo
!enddo
!print*, ' diag part: ', dabs(acc_d - dble(nOrb)) / dble(nOrb)
!print*, ' non-diag part: ', acc_nd
!deallocate(tmp1, tmp2)
!---------------------! !---------------------!
! Choose QuAcK branch ! ! Choose QuAcK branch !
@ -240,7 +264,7 @@ program QuAcK
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, & dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, & doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
nNuc,nBas_AOs,nBas_MOs,nC,nO,nV,nR,ENuc,ZNuc,rNuc, & nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, & S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, & guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, & maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
@ -256,7 +280,7 @@ program QuAcK
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, & dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, & doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
nNuc,nBas_AOs,nC,nO,nV,nR,ENuc,ZNuc,rNuc, & nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, & S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, & guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, & maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
@ -271,7 +295,7 @@ program QuAcK
call GQuAcK(doGtest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & call GQuAcK(doGtest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,dophRPA,dophRPAx,docrRPA,doppRPA, & dodrCCD,dorCCD,docrCCD,dolCCD,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, & doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
nNuc,nBas_AOs,sum(nC),sum(nO),sum(nV),sum(nR),ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, & nNuc,nBas,sum(nC),sum(nO),sum(nV),sum(nR),ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, & maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
maxSCF_CC,max_diis_CC,thresh_CC,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, & maxSCF_CC,max_diis_CC,thresh_CC,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, & maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &

54
src/QuAcK/RQuAcK.f90
View File

@ -2,7 +2,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, & dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, & doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
nNuc,nBas_AOs,nBas_MOs,nC,nO,nV,nR,ENuc,ZNuc,rNuc, & nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, & S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,singlet,triplet,TDA, & guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,singlet,triplet,TDA, &
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, & maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
@ -29,7 +29,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp
logical,intent(in) :: doG0T0eh,doevGTeh,doqsGTeh logical,intent(in) :: doG0T0eh,doevGTeh,doqsGTeh
integer,intent(in) :: nNuc,nBas_AOs,nBas_MOs integer,intent(in) :: nNuc,nBas,nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
@ -38,13 +38,13 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
double precision,intent(in) :: ZNuc(nNuc),rNuc(nNuc,ncart) double precision,intent(in) :: ZNuc(nNuc),rNuc(nNuc,ncart)
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas_AOs,nBas_AOs) double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas_AOs,nBas_AOs) double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas_AOs,nBas_MOs) double precision,intent(in) :: X(nBas,nOrb)
double precision,intent(in) :: dipole_int_AO(nBas_AOs,nBas_AOs,ncart) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
integer,intent(in) :: maxSCF_HF,max_diis_HF integer,intent(in) :: maxSCF_HF,max_diis_HF
double precision,intent(in) :: thresh_HF,level_shift,mix double precision,intent(in) :: thresh_HF,level_shift,mix
@ -109,11 +109,11 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
! Memory allocation ! ! Memory allocation !
!-------------------! !-------------------!
allocate(cHF(nBas_AOs,nBas_MOs)) allocate(cHF(nBas,nOrb))
allocate(eHF(nBas_MOs)) allocate(eHF(nOrb))
allocate(PHF(nBas_AOs,nBas_AOs)) allocate(PHF(nBas,nBas))
allocate(dipole_int_MO(nBas_MOs,nBas_MOs,ncart)) allocate(dipole_int_MO(nOrb,nOrb,ncart))
allocate(ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs)) allocate(ERI_MO(nOrb,nOrb,nOrb,nOrb))
!---------------------! !---------------------!
! Hartree-Fock module ! ! Hartree-Fock module !
@ -123,7 +123,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
call wall_time(start_HF) call wall_time(start_HF)
call RHF(dotest, maxSCF_HF, thresh_HF, max_diis_HF, guess_type, level_shift, nNuc, ZNuc, rNuc, ENuc, & call RHF(dotest, maxSCF_HF, thresh_HF, max_diis_HF, guess_type, level_shift, nNuc, ZNuc, rNuc, ENuc, &
nBas_AOs, nBas_MOs, nO, S, T, V, Hc, ERI_AO, dipole_int_AO, X, ERHF, eHF, cHF, PHF) nBas, nOrb, nO, S, T, V, Hc, ERI_AO, dipole_int_AO, X, ERHF, eHF, cHF, PHF)
call wall_time(end_HF) call wall_time(end_HF)
t_HF = end_HF - start_HF t_HF = end_HF - start_HF
@ -136,7 +136,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
call wall_time(start_HF) call wall_time(start_HF)
call ROHF(dotest, maxSCF_HF, thresh_HF, max_diis_HF, guess_type, mix, level_shift, nNuc, ZNuc, rNuc, ENuc, & call ROHF(dotest, maxSCF_HF, thresh_HF, max_diis_HF, guess_type, mix, level_shift, nNuc, ZNuc, rNuc, ENuc, &
nBas_AOs, nBas_MOs, nO, S, T, V, Hc, ERI_AO, dipole_int_AO, X, ERHF, eHF, cHF, PHF) nBas, nOrb, nO, S, T, V, Hc, ERI_AO, dipole_int_AO, X, ERHF, eHF, cHF, PHF)
call wall_time(end_HF) call wall_time(end_HF)
t_HF = end_HF - start_HF t_HF = end_HF - start_HF
@ -158,12 +158,12 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
! Read and transform dipole-related integrals ! Read and transform dipole-related integrals
do ixyz = 1, ncart do ixyz = 1, ncart
call AOtoMO(nBas_AOs, nBas_MOs, cHF, dipole_int_AO(1,1,ixyz), dipole_int_MO(1,1,ixyz)) call AOtoMO(nBas, nOrb, cHF, dipole_int_AO(1,1,ixyz), dipole_int_MO(1,1,ixyz))
end do end do
! 4-index transform ! 4-index transform
call AOtoMO_ERI_RHF(nBas_AOs, nBas_MOs, cHF, ERI_AO, ERI_MO) call AOtoMO_ERI_RHF(nBas, nOrb, cHF, ERI_AO, ERI_MO)
call wall_time(end_AOtoMO) call wall_time(end_AOtoMO)
@ -180,7 +180,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
if(dostab) then if(dostab) then
call wall_time(start_stab) call wall_time(start_stab)
call RHF_stability(nBas_MOs, nC, nO, nV, nR, nS, eHF, ERI_MO) call RHF_stability(nOrb, nC, nO, nV, nR, nS, eHF, ERI_MO)
call wall_time(end_stab) call wall_time(end_stab)
t_stab = end_stab - start_stab t_stab = end_stab - start_stab
@ -193,7 +193,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
call wall_time(start_stab) call wall_time(start_stab)
call RHF_search(maxSCF_HF, thresh_HF, max_diis_HF, guess_type, level_shift, nNuc, ZNuc, rNuc, ENuc, & call RHF_search(maxSCF_HF, thresh_HF, max_diis_HF, guess_type, level_shift, nNuc, ZNuc, rNuc, ENuc, &
nBas_AOs, nBas_MOs, nC, nO, nV, nR, S, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, & nBas, nOrb, nC, nO, nV, nR, S, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, &
dipole_int_MO, X, ERHF, eHF, cHF, PHF) dipole_int_MO, X, ERHF, eHF, cHF, PHF)
call wall_time(end_stab) call wall_time(end_stab)
@ -212,7 +212,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
if(doMP) then if(doMP) then
call wall_time(start_MP) call wall_time(start_MP)
call RMP(dotest, doMP2, doMP3, reg_MP, nBas_MOs, nBas_MOs, nC, nO, nV, nR, ERI_MO, ENuc, ERHF, eHF) call RMP(dotest, doMP2, doMP3, reg_MP, nOrb, nOrb, nC, nO, nV, nR, ERI_MO, ENuc, ERHF, eHF)
call wall_time(end_MP) call wall_time(end_MP)
t_MP = end_MP - start_MP t_MP = end_MP - start_MP
@ -232,7 +232,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
call wall_time(start_CC) call wall_time(start_CC)
call RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, docrCCD, dolCCD, & call RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, docrCCD, dolCCD, &
maxSCF_CC, thresh_CC, max_diis_CC, nBas_AOs, nBas_MOs, nC, nO, nV, nR, Hc, ERI_MO, ENuc, ERHF, eHF, cHF) maxSCF_CC, thresh_CC, max_diis_CC, nBas, nOrb, nC, nO, nV, nR, Hc, ERI_MO, ENuc, ERHF, eHF, cHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -250,7 +250,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
if(doCI) then if(doCI) then
call wall_time(start_CI) call wall_time(start_CI)
call RCI(dotest, doCIS, doCIS_D, doCID, doCISD, doFCI, singlet, triplet, nBas_MOs, & call RCI(dotest, doCIS, doCIS_D, doCID, doCISD, doFCI, singlet, triplet, nOrb, &
nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eHF, ERHF) nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eHF, ERHF)
call wall_time(end_CI) call wall_time(end_CI)
@ -270,7 +270,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
call wall_time(start_RPA) call wall_time(start_RPA)
call RRPA(dotest, dophRPA, dophRPAx, docrRPA, doppRPA, TDA, doACFDT, exchange_kernel, singlet, triplet, & call RRPA(dotest, dophRPA, dophRPAx, docrRPA, doppRPA, TDA, doACFDT, exchange_kernel, singlet, triplet, &
nBas_MOs, nC, nO, nV, nR, nS, ENuc, ERHF, ERI_MO, dipole_int_MO, eHF) nOrb, nC, nO, nV, nR, nS, ENuc, ERHF, ERI_MO, dipole_int_MO, eHF)
call wall_time(end_RPA) call wall_time(end_RPA)
t_RPA = end_RPA - start_RPA t_RPA = end_RPA - start_RPA
@ -290,7 +290,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
call wall_time(start_GF) call wall_time(start_GF)
call RGF(dotest, doG0F2, doevGF2, doqsGF2, doufG0F02, doG0F3, doevGF3, renorm_GF, maxSCF_GF, & call RGF(dotest, doG0F2, doevGF2, doqsGF2, doufG0F02, doG0F3, doevGF3, renorm_GF, maxSCF_GF, &
thresh_GF, max_diis_GF, dophBSE, doppBSE, TDA, dBSE, dTDA, singlet, triplet, lin_GF, & thresh_GF, max_diis_GF, dophBSE, doppBSE, TDA, dBSE, dTDA, singlet, triplet, lin_GF, &
eta_GF, reg_GF, nNuc, ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, ERHF, & eta_GF, reg_GF, nNuc, ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, ERHF, &
S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF) S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
call wall_time(end_GF) call wall_time(end_GF)
@ -311,7 +311,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
call wall_time(start_GW) call wall_time(start_GW)
call RGW(dotest, doG0W0, doevGW, doqsGW, doufG0W0, doufGW, doSRGqsGW, maxSCF_GW, thresh_GW, max_diis_GW, & call RGW(dotest, doG0W0, doevGW, doqsGW, doufG0W0, doufGW, doSRGqsGW, maxSCF_GW, thresh_GW, max_diis_GW, &
doACFDT, exchange_kernel, doXBS, dophBSE, dophBSE2, doppBSE, TDA_W, TDA, dBSE, dTDA, singlet, triplet, & doACFDT, exchange_kernel, doXBS, dophBSE, dophBSE2, doppBSE, TDA_W, TDA, dBSE, dTDA, singlet, triplet, &
lin_GW, eta_GW, reg_GW, nNuc, ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, ERHF, S, X, T, & lin_GW, eta_GW, reg_GW, nNuc, ZNuc, rNuc, ENuc, nBas, nOrb, nC, nO, nV, nR, nS, ERHF, S, X, T, &
V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF) V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
call wall_time(end_GW) call wall_time(end_GW)
@ -333,7 +333,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
call RGT(dotest, doG0T0pp, doevGTpp, doqsGTpp, doufG0T0pp, doG0T0eh, doevGTeh, doqsGTeh, & call RGT(dotest, doG0T0pp, doevGTpp, doqsGTpp, doufG0T0pp, doG0T0eh, doevGTeh, doqsGTeh, &
maxSCF_GT, thresh_GT, max_diis_GT, doACFDT, exchange_kernel, doXBS, dophBSE, dophBSE2, doppBSE, & maxSCF_GT, thresh_GT, max_diis_GT, doACFDT, exchange_kernel, doXBS, dophBSE, dophBSE2, doppBSE, &
TDA_T, TDA, dBSE, dTDA, singlet, triplet, lin_GT, eta_GT, reg_GT, nNuc, ZNuc, rNuc, ENuc, & TDA_T, TDA, dBSE, dTDA, singlet, triplet, lin_GT, eta_GT, reg_GT, nNuc, ZNuc, rNuc, ENuc, &
nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, ERHF, S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, & nBas, nOrb, nC, nO, nV, nR, nS, ERHF, S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, &
dipole_int_MO, PHF, cHF, eHF) dipole_int_MO, PHF, cHF, eHF)
call wall_time(end_GT) call wall_time(end_GT)

14
src/utils/level_shifting.f90
View File

@ -1,4 +1,4 @@
subroutine level_shifting(level_shift, nBas_AOs, nBas_MOs, nO, S, c, F) subroutine level_shifting(level_shift, nBas, nOrb, nO, S, c, F)
! Perform level-shifting on the Fock matrix ! Perform level-shifting on the Fock matrix
@ -7,10 +7,10 @@ subroutine level_shifting(level_shift, nBas_AOs, nBas_MOs, nO, S, c, F)
! Input variables ! Input variables
double precision,intent(in) :: level_shift double precision,intent(in) :: level_shift
integer,intent(in) :: nBas_AOs, nBas_MOs integer,intent(in) :: nBas, nOrb
integer,intent(in) :: nO integer,intent(in) :: nO
double precision,intent(in) :: S(nBas_AOs,nBas_AOs) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: c(nBas_AOs,nBas_MOs) double precision,intent(in) :: c(nBas,nOrb)
! Local variables ! Local variables
@ -21,13 +21,13 @@ subroutine level_shifting(level_shift, nBas_AOs, nBas_MOs, nO, S, c, F)
! Output variables ! Output variables
double precision,intent(inout):: F(nBas_AOs,nBas_AOs) double precision,intent(inout):: F(nBas,nBas)
allocate(F_MO(nBas_MOs,nBas_MOs), Sc(nBas_AOs,nBas_MOs)) allocate(F_MO(nOrb,nOrb), Sc(nBas,nOrb))
F_MO(:,:) = matmul(transpose(c), matmul(F, c)) F_MO(:,:) = matmul(transpose(c), matmul(F, c))
do a = nO+1, nBas_MOs do a = nO+1, nOrb
F_MO(a,a) = F_MO(a,a) + level_shift F_MO(a,a) = F_MO(a,a) + level_shift
end do end do