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Commit 11d13d4

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pfloospfloos
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modif adc routine name to match paper
1 parent ead68ba commit 11d13d4

17 files changed

Lines changed: 156 additions & 553 deletions

‎src/ADC/G_ADC.f90‎

Lines changed: 12 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -1,11 +1,11 @@
11
subroutine G_ADC(dotest, &
22
do_IPEA_ADC2,do_IPEA_ADC3, &
33
do_SOSEX,do_2SOSEX,do_G3W2,do_psdG3W2, &
4-
do_ADC2_G3W2,do_ADC2x_G3W2, &
5-
do_ADC3_G3W2,do_ADC3x_G3W2,do_ADC4_G3W2, &
4+
do_ADC_GW,do_ADC_2SOSEX, &
5+
do_ADC3_G3W2,do_ADC3x_G3W2,do_ADC_G3W2, &
66
TDA_W,TDA,linearize,eta,doSRG, &
77
do_dyson,diag_approx,sig_inf, &
8-
nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS, &
8+
nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS, &
99
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO, &
1010
EGHF,PHF,FHF,cHF,eHF)
1111

@@ -26,11 +26,11 @@ subroutine G_ADC(dotest, &
2626
logical,intent(in) :: do_G3W2
2727
logical,intent(in) :: do_psdG3W2
2828

29-
logical,intent(in) :: do_ADC2_G3W2
30-
logical,intent(in) :: do_ADC2x_G3W2
29+
logical,intent(in) :: do_ADC_GW
30+
logical,intent(in) :: do_ADC_2SOSEX
3131
logical,intent(in) :: do_ADC3_G3W2
3232
logical,intent(in) :: do_ADC3x_G3W2
33-
logical,intent(in) :: do_ADC4_G3W2
33+
logical,intent(in) :: do_ADC_G3W2
3434

3535
logical,intent(in) :: TDA_W
3636
logical,intent(in) :: TDA
@@ -84,7 +84,7 @@ subroutine G_ADC(dotest, &
8484

8585
do_IPEA = do_IPEA_ADC2 .or. do_IPEA_ADC3 .or. &
8686
do_SOSEX .or. do_2SOSEX .or. do_G3W2 .or. do_psdG3W2 .or. &
87-
do_ADC2_G3W2 .or. do_ADC2x_G3W2 .or. do_ADC3_G3W2 .or. do_ADC3x_G3W2 .or. do_ADC4_G3W2
87+
do_ADC_GW .or. do_ADC_2SOSEX .or. do_ADC3_G3W2 .or. do_ADC3x_G3W2 .or. do_ADC_G3W2
8888

8989
do_EE = .false.
9090

@@ -259,7 +259,7 @@ subroutine G_ADC(dotest, &
259259
! Perform ADC-GW calculation !
260260
!----------------------------!
261261

262-
if(do_ADC2_G3W2) then
262+
if(do_ADC_GW) then
263263

264264
! call wall_time(start_ADC)
265265
! call G_ADC2_G3W2(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,EGHF,ERI_MO,eHF)
@@ -272,14 +272,14 @@ subroutine G_ADC(dotest, &
272272
end if
273273

274274
!--------------------------------!
275-
! Perform ADC(2x)-G3W2 calculation !
275+
! Perform ADC-2SOSEX calculation !
276276
!--------------------------------!
277277

278-
if(do_ADC2x_G3W2) then
278+
if(do_ADC_2SOSEX) then
279279

280280
call wall_time(start_ADC)
281281
if(diag_approx) then
282-
call G_ADC2x_G3W2_diag(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,EGHF,ERI_MO,eHF)
282+
call G_ADC_2SOSEX_diag(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,EGHF,ERI_MO,eHF)
283283
else
284284
end if
285285
call wall_time(end_ADC)
@@ -313,7 +313,7 @@ subroutine G_ADC(dotest, &
313313
! Perform ADC(4)-G3W2 calculation !
314314
!---------------------------------!
315315

316-
if(do_ADC4_G3W2) then
316+
if(do_ADC_G3W2) then
317317

318318
! call wall_time(start_ADC)
319319
! call G_ADC4_G3W2(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,EGHF,ERI_MO,eHF)

src/ADC/G_ADC2x_G3W2_diag.f90 renamed to src/ADC/G_ADC_2SOSEX_diag.f90

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,6 @@
1-
subroutine G_ADC2x_G3W2_diag(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,eHF)
1+
subroutine G_ADC_2SOSEX_diag(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,eHF)
22

3-
! Generalized ADC(2x) version of G3W2 within the diagonal approximation
3+
! Generalized ADC version of 2SOSEX within the diagonal approximation
44

55
implicit none
66
include 'parameters.h'
@@ -63,9 +63,9 @@ subroutine G_ADC2x_G3W2_diag(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,EGHF,ERI
6363
! Hello world
6464

6565
write(*,*)
66-
write(*,*)'****************************************'
67-
write(*,*)'* Generalized ADC(2x)-G3W2 Calculation *'
68-
write(*,*)'****************************************'
66+
write(*,*)'**************************************'
67+
write(*,*)'* Generalized ADC-2SOSEX Calculation *'
68+
write(*,*)'**************************************'
6969
write(*,*)
7070

7171
! Diagonal approximation

‎src/ADC/R_ADC.f90‎

Lines changed: 32 additions & 32 deletions
Original file line numberDiff line numberDiff line change
@@ -1,8 +1,8 @@
11
subroutine R_ADC(dotest, &
22
do_IPEA_ADC2,do_IPEA_ADC3, &
33
do_SOSEX,do_2SOSEX,do_G3W2,do_psdG3W2, &
4-
do_ADC2_G3W2,do_ADC2x_G3W2, &
5-
do_ADC3_G3W2,do_ADC3x_G3W2,do_ADC4_G3W2, &
4+
do_ADC_GW,do_ADC_2SOSEX, &
5+
do_ADC3_G3W2,do_ADC3x_G3W2,do_ADC_G3W2, &
66
TDA_W,TDA,singlet,triplet,linearize,eta,doSRG, &
77
do_dyson,diag_approx,sig_inf, &
88
nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS, &
@@ -26,11 +26,11 @@ subroutine R_ADC(dotest, &
2626
logical,intent(in) :: do_G3W2
2727
logical,intent(in) :: do_psdG3W2
2828

29-
logical,intent(in) :: do_ADC2_G3W2
30-
logical,intent(in) :: do_ADC2x_G3W2
29+
logical,intent(in) :: do_ADC_GW
30+
logical,intent(in) :: do_ADC_2SOSEX
3131
logical,intent(in) :: do_ADC3_G3W2
3232
logical,intent(in) :: do_ADC3x_G3W2
33-
logical,intent(in) :: do_ADC4_G3W2
33+
logical,intent(in) :: do_ADC_G3W2
3434

3535
logical,intent(in) :: TDA_W
3636
logical,intent(in) :: TDA
@@ -91,7 +91,7 @@ subroutine R_ADC(dotest, &
9191

9292
do_IPEA = do_IPEA_ADC2 .or. do_IPEA_ADC3 .or. &
9393
do_SOSEX .or. do_2SOSEX .or. do_G3W2 .or. do_psdG3W2 .or. &
94-
do_ADC2_G3W2 .or. do_ADC2x_G3W2 .or. do_ADC3_G3W2 .or. do_ADC3x_G3W2 .or. do_ADC4_G3W2
94+
do_ADC_GW .or. do_ADC_2SOSEX .or. do_ADC3_G3W2 .or. do_ADC3x_G3W2 .or. do_ADC_G3W2
9595

9696
do_IPEA = do_IPEA .or. do_hierarchy_GW
9797

@@ -311,66 +311,66 @@ subroutine R_ADC(dotest, &
311311

312312
end if
313313

314-
!-------------------------------!
315-
! Perform ADC2-G3W2 calculation !
316-
!-------------------------------!
314+
!----------------------------!
315+
! Perform ADC-GW calculation !
316+
!----------------------------!
317317

318-
if(do_ADC2_G3W2) then
318+
if(do_ADC_GW) then
319319

320320
call wall_time(start_ADC)
321321
if(do_dyson) then
322322

323323
if(diag_approx) then
324-
call R_ADC2_G3W2_diag(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
324+
call R_ADC_GW_diag(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
325325
else
326-
call R_ADC2_G3W2(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
326+
call R_ADC_GW(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
327327
end if
328328

329329
else
330330

331331
if(diag_approx) then
332-
call R_IP_ADC2_G3W2_diag(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
332+
call R_IP_ADC_GW_diag(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
333333
else
334-
call R_IP_ADC2_G3W2(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
334+
call R_IP_ADC_GW(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
335335
end if
336336

337337
end if
338338
call wall_time(end_ADC)
339339

340340
t_ADC = end_ADC - start_ADC
341-
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ADC(2)-G3W2 = ',t_ADC,' seconds'
341+
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ADC-GW = ',t_ADC,' seconds'
342342
write(*,*)
343343

344344
end if
345345

346-
!----------------------------------!
347-
! Perform ADC(2x)-G3W2 calculation !
348-
!----------------------------------!
346+
!--------------------------------!
347+
! Perform ADC-2SOSEX calculation !
348+
!--------------------------------!
349349

350-
if(do_ADC2x_G3W2) then
350+
if(do_ADC_2SOSEX) then
351351

352352
call wall_time(start_ADC)
353353
if(do_dyson) then
354354

355355
if(diag_approx) then
356-
call R_ADC2x_G3W2_diag(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
356+
call R_ADC_2SOSEX_diag(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
357357
else
358-
call R_ADC2x_G3W2(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
358+
call R_ADC_2SOSEX(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
359359
end if
360360

361361
else
362362

363363
if(diag_approx) then
364-
print*, 'Diagonal version of IP-ADC(2x)-G3W2 not yet implemented'
364+
print*, 'Diagonal version of IP-ADC-2SOSEX not yet implemented'
365365
else
366-
call R_IP_ADC2x_G3W2(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
366+
call R_IP_ADC_2SOSEX(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
367367
end if
368368

369369
end if
370370
call wall_time(end_ADC)
371371

372372
t_ADC = end_ADC - start_ADC
373-
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ADC(2x)-G3W2 = ',t_ADC,' seconds'
373+
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ADC-2SOSEX = ',t_ADC,' seconds'
374374
write(*,*)
375375

376376
end if
@@ -441,11 +441,11 @@ subroutine R_ADC(dotest, &
441441

442442
end if
443443

444-
!---------------------------------!
445-
! Perform ADC(4)-G3W2 calculation !
446-
!---------------------------------!
444+
!------------------------------!
445+
! Perform ADC-G3W2 calculation !
446+
!------------------------------!
447447

448-
if(do_ADC4_G3W2) then
448+
if(do_ADC_G3W2) then
449449

450450
call wall_time(start_ADC)
451451
if(do_dyson) then
@@ -455,22 +455,22 @@ subroutine R_ADC(dotest, &
455455
! call R_ADC4_G3W2_diag(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
456456
! call R_ADC4_G3W2_diag_fullmat(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
457457
else
458-
call R_ADC4_G3W2(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
458+
call R_ADC_G3W2(dotest,sig_inf,TDA_W,flow,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
459459
end if
460460

461461
else
462462

463463
if(diag_approx) then
464-
print*, 'Diagonal version of IP-ADC(4)-G3W2 not yet implemented'
464+
print*, 'Diagonal version of IP-ADC-G3W2 not yet implemented'
465465
else
466-
print*, 'Full version of IP-ADC(4)-G3W2 not yet implemented'
466+
print*, 'Full version of IP-ADC-G3W2 not yet implemented'
467467
end if
468468

469469
end if
470470
call wall_time(end_ADC)
471471

472472
t_ADC = end_ADC - start_ADC
473-
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ADC(4)-G3W2 = ',t_ADC,' seconds'
473+
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ADC-G3W2 = ',t_ADC,' seconds'
474474
write(*,*)
475475

476476
end if

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