Skip to content

Commit 9afd9f7

Browse files
Nick-Chaosfedepedron
authored andcommitted
(#318) Cleaned up unused variables
* Removed unused variables.
1 parent 1bb3c58 commit 9afd9f7

36 files changed

+67
-106
lines changed

lioamber/SCF.f90

+9-23
Original file line numberDiff line numberDiff line change
@@ -27,25 +27,23 @@ subroutine SCF(E)
2727
!
2828
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!
2929
use ehrensubs , only: ehrendyn_init
30-
use garcha_mod, only : NCO, natom, Nang, number_restr, hybrid_converg, MEMO,&
30+
use garcha_mod, only : NCO, natom, number_restr, hybrid_converg, MEMO, &
3131
igrid, energy_freq, converge, noconverge, lowdin, &
3232
cubegen_only, VCINP, primera, Nunp, GOLD, igrid2, &
33-
predcoef, nsol, r, pc, DIIS, told, Etold, Enucl, Iz, &
34-
Eorbs, NMAX,Dbug, doing_ehrenfest, first_step, &
35-
total_time, MO_coef_at, MO_coef_at_b, Smat, good_cut,&
33+
nsol, r, pc, DIIS, told, Etold, Iz, &
34+
Eorbs, NMAX,Dbug, doing_ehrenfest, &
35+
MO_coef_at, MO_coef_at_b, Smat, good_cut, &
3636
ndiis, rhoalpha, rhobeta, OPEN, RealRho, d, ntatom, &
3737
Eorbs_b, npas, X, npasw, Fmat_vec, Fmat_vec2, &
3838
Ginv_vec, Gmat_vec, Hmat_vec, Pmat_en_wgt, Pmat_vec
39-
use ECP_mod, only : ecpmode, term1e, VAAA, VAAB, VBAC, &
40-
FOCK_ECP_read,FOCK_ECP_write,IzECP
39+
use ECP_mod, only : ecpmode
4140
use field_data, only: field, fx, fy, fz
4241
use field_subs, only: field_calc, field_setup_old
43-
use td_data, only: timedep, tdrestart, tdstep
42+
use td_data, only: timedep, tdrestart
4443
use transport_data, only : generate_rho0
4544
use time_dependent, only : TD
4645
use faint_cpu, only: int1, intsol, int2, int3mem, int3lu
47-
use tbdft_data, only : tbdft_calc, MTBDFT, MTB, chargeA_TB, chargeB_TB, &
48-
rhoa_tbdft, rhob_tbdft
46+
use tbdft_data, only : tbdft_calc, MTBDFT, MTB, rhoa_tbdft, rhob_tbdft
4947
use tbdft_subs, only : tbdft_init, getXY_TBDFT, build_chimera_TBDFT, &
5048
extract_rhoDFT, construct_rhoTBDFT, tbdft_scf_output
5149
use cubegen , only: cubegen_vecin, cubegen_matin, cubegen_write
@@ -67,8 +65,7 @@ subroutine SCF(E)
6765
use fileio , only: write_energies, write_energy_convergence, &
6866
write_final_convergence
6967
use fileio_data , only: verbose
70-
use basis_data , only: kkinds, kkind, cools, cool, Nuc, nshell, ncont, a, &
71-
c, M, Md
68+
use basis_data , only: kkinds, kkind, cools, cool, Nuc, nshell, M, Md
7269

7370
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!
7471

@@ -84,11 +81,6 @@ subroutine SCF(E)
8481

8582
! The following two variables are in a part of the code that is never
8683
! used. Check if these must be taken out...
87-
real*8 :: factor
88-
integer :: IDAMP
89-
90-
real*8, allocatable :: rho_test(:,:)
91-
real*8, allocatable :: fockat(:,:)
9284
real*8, allocatable :: morb_coefon(:,:)
9385

9486
!------------------------------------------------------------------------------!
@@ -117,11 +109,8 @@ subroutine SCF(E)
117109
real*8, allocatable :: sqsmat(:,:)
118110
real*8, allocatable :: tmpmat(:,:)
119111

120-
real*8 :: dipxyz(3)
121-
122112
! FIELD variables (maybe temporary)
123-
real*8 :: Qc, Qc2, g
124-
integer :: ng2
113+
real*8 :: Qc, Qc2
125114

126115
!------------------------------------------------------------------------------!
127116
! Energy contributions and convergence
@@ -156,9 +145,6 @@ subroutine SCF(E)
156145
integer :: MM, MM2, MMd, Md2
157146
integer :: M1, M2
158147

159-
real*8, allocatable :: Y(:,:)
160-
real*8, allocatable :: Ytrans(:,:)
161-
real*8, allocatable :: Xtrans(:,:)
162148

163149
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!
164150
!carlos: Operators for matrices with alpha and beta spins.

lioamber/TD.f90

+4-7
Original file line numberDiff line numberDiff line change
@@ -46,7 +46,7 @@ subroutine TD(fock_aop, rho_aop, fock_bop, rho_bop)
4646
pc, X, Smat, MEMO, ntatom, sqsm, Nunp, OPEN, &
4747
natom, d, rhoalpha, rhobeta, Fmat_vec, Fmat_vec2,&
4848
Ginv_vec, Hmat_vec, Gmat_vec, Pmat_vec
49-
use basis_data , only: M, Md, Nuc, ncont, nshell, a, c, Norm, MM, MMd
49+
use basis_data , only: M, Md, Nuc, ncont, nshell, MM
5050
use td_data , only: td_rst_freq, tdstep, ntdstep, tdrestart, &
5151
writedens, pert_time
5252
use field_data , only: field, fx, fy, fz
@@ -73,12 +73,12 @@ subroutine TD(fock_aop, rho_aop, fock_bop, rho_bop)
7373
type(operator), intent(inout), optional :: rho_bop, fock_bop
7474

7575
real*8 :: E, En, E1, E2, E1s, Es, Ens = 0.0D0, Ex, t, dt_magnus, dt_lpfrg
76-
integer :: M2, LWORK, igpu, info, istep, icount, jcount
76+
integer :: M2, igpu, istep
7777
integer :: lpfrg_steps = 200, chkpntF1a = 185, chkpntF1b = 195
7878
logical :: is_lpfrg = .false. , fock_restart = .false.
7979
character(len=20) :: restart_filename
8080

81-
real*8 , allocatable, dimension(:) :: factorial, WORK
81+
real*8 , allocatable, dimension(:) :: factorial
8282
real*8 , allocatable, dimension(:,:) :: Xmm, Xmat,Xtrans, Ytrans, overlap, &
8383
Ymat, Smat_initial
8484
!carlos: the next variables have 3 dimensions, the 3th one is asociated with the
@@ -113,7 +113,7 @@ subroutine TD(fock_aop, rho_aop, fock_bop, rho_bop)
113113
#endif
114114
!TBDFT: M_f controls de size of the bigest matrices for TBDFT, ii and jj are only
115115
!counters, and traza is for the control of the trace of density matrix
116-
integer :: M_f, ii,jj
116+
integer :: M_f
117117
!carlos: Open Shell variables
118118

119119
integer :: NCOa, NCOb
@@ -1312,8 +1312,6 @@ subroutine td_verlet(M, M_f, dim3, OPEN, fock_aop, rhold, rho_aop, rhonew, &
13121312
rhonew(M_f,M_f, dim3)
13131313
complex*16, allocatable :: rho(:,:,:), rho_aux(:,:,:)
13141314
#endif
1315-
integer :: icount, jcount
1316-
real*8 :: traza
13171315

13181316
allocate(rho(M_f, M_f, dim3), rho_aux(M_f, M_f, dim3))
13191317

@@ -1405,7 +1403,6 @@ subroutine td_magnus(M, dim3, OPEN, fock_aop, F1a, F1b, rho_aop, rhonew, &
14051403
complex*16, allocatable :: rho(:,:,:),rho_aux(:,:,:), rho_aux0(:,:)
14061404
#endif
14071405
real*8, allocatable :: fock_aux(:,:,:), fock(:,:,:)
1408-
integer :: ii, jj
14091406

14101407
allocate(rho(M_f,M_f,dim3), rho_aux(M_f,M_f,dim3), &
14111408
fock_aux(M_f,M_f, dim3), fock(M_f, M_f, dim3),rho_aux0(M_f,M_f))

lioamber/converger_subs.f90

-1
Original file line numberDiff line numberDiff line change
@@ -78,7 +78,6 @@ subroutine conver (niter, good, good_cut, M_in, rho_op, fock_op, &
7878
double precision, intent(in) :: Xmat(M_in,M_in), Ymat(M_in,M_in)
7979
#endif
8080

81-
double precision :: damp
8281
integer :: ndiist, ii, jj, kk, kknew, lwork, info
8382
double precision, allocatable :: fock00(:,:), EMAT(:,:), diag1(:,:), &
8483
suma(:,:), scratch1(:,:), scratch2(:,:), &

lioamber/dft_get_qm_forces.f90

+1-2
Original file line numberDiff line numberDiff line change
@@ -5,15 +5,14 @@ subroutine dft_get_qm_forces(dxyzqm)
55
cubegen_only, number_restr, doing_ehrenfest, &
66
qm_forces_ds, qm_forces_total, Pmat_en_wgt, &
77
Pmat_vec
8-
use basis_data , only: M, Md
98
use ehrendata , only: nullify_forces
109
use faint_cpu , only: int1G, intSG, int3G
1110
use fileio_data, only: verbose
1211
use fileio , only: write_force_log
1312
implicit none
1413
double precision, intent(out) :: dxyzqm(3,natom)
1514
double precision, allocatable :: ff1G(:,:),ffSG(:,:),ff3G(:,:)
16-
integer :: fileunit, igpu, katm, icrd
15+
integer :: igpu, katm, icrd
1716
double precision :: f_r ! For restraints
1817

1918
if (cubegen_only) return

lioamber/drive.f90

+1-1
Original file line numberDiff line numberDiff line change
@@ -16,7 +16,7 @@ subroutine drive(iostat)
1616
number_restr, restr_pairs, restr_index, restr_k, &
1717
restr_w, restr_r0, mulliken, MO_coef_at, MO_coef_at_b,&
1818
use_libxc, ex_functional_id, ec_functional_id, &
19-
pi, Fmat_vec, Fmat_vec2, Ginv_vec, Hmat_vec
19+
Fmat_vec, Fmat_vec2, Ginv_vec, Hmat_vec
2020
use basis_data, only: nshell, nshelld, ncont, ncontd, indexii, a, c, ad, cd,&
2121
af, M, Md, rmax, norm, nuc, nucd
2222
use ECP_mod , only: ecpmode

lioamber/ehrensubs/RMMcalc1_Overlap.f90

+1-1
Original file line numberDiff line numberDiff line change
@@ -5,7 +5,7 @@ subroutine RMMcalc1_Overlap(Ovlap,Energy)
55
!
66
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!
77
use garcha_mod , only: Smat, d, r, Iz, natom, ntatom, Fmat_vec, Hmat_vec
8-
use basis_data , only: M, Md, MM
8+
use basis_data , only: M
99
use faint_cpu , only: int1
1010
implicit none
1111
real*8,intent(out) :: Ovlap(M,M)

lioamber/ehrensubs/RMMcalc3_FockMao.f90

+1-1
Original file line numberDiff line numberDiff line change
@@ -7,7 +7,7 @@ subroutine RMMcalc3_FockMao( DensMao, ElecField, FockMao, DipMom, Energy )
77
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!
88
use faint_cpu , only: intfld, int3lu
99

10-
use garcha_mod, only: natom, Iz, NCO, Nunp, total_time, Pmat_vec, open, &
10+
use garcha_mod, only: natom, Iz, NCO, Nunp, Pmat_vec, open, &
1111
r, d, ntatom, MEMO, Fmat_vec, Fmat_vec2, Ginv_vec, &
1212
Hmat_vec, Gmat_vec
1313

lioamber/ehrensubs/RMMcalc4_FockMao.f90

+1-1
Original file line numberDiff line numberDiff line change
@@ -14,7 +14,7 @@ subroutine RMMcalc4_FockMao( DensMao, FockMao, DipMom, Energy )
1414
pc, Fmat_vec, Fmat_vec2, Ginv_vec, Hmat_vec, Gmat_vec, Pmat_vec
1515

1616
use basis_data, &
17-
&only: M, Md, kkind, kkinds, cool, cools, MM, MMd
17+
&only: M, kkind, kkinds, cool, cools, MM
1818

1919
use ehrendata, &
2020
&only: eefld_on, eefld_ampx, eefld_ampy, eefld_ampz, eefld_wavelen &

lioamber/ehrensubs/calc_gintmat.f90

+1-1
Original file line numberDiff line numberDiff line change
@@ -21,7 +21,7 @@ subroutine calc_gintmat( mni, mnj, ai, aj, ri, rj, IntMat )
2121
real*8,intent(in) :: ri(3),rj(3)
2222
real*8,intent(out) :: IntMat(3,4,4)
2323

24-
integer :: ntot,ii,jj,kk
24+
integer :: ii,jj,kk
2525
real*8 :: a0,b1,b2,b3,b5,b7
2626
real*8 :: theta,PRE(3),r0(3)
2727
real*8 :: GI0,GI2,GI4,GI6

lioamber/ehrensubs/ehrenaux_magnus.f90

+2-2
Original file line numberDiff line numberDiff line change
@@ -13,8 +13,8 @@ subroutine ehrenaux_magnus( Nsize, Norder, dt, Fmat, Rold, Rnew )
1313
complex*16,intent(in) :: Rold(Nsize,Nsize)
1414
complex*16,intent(out) :: Rnew(Nsize,Nsize)
1515

16-
integer :: kk, ii, jj
17-
real*8 :: factinv, acum, tots
16+
integer :: kk
17+
real*8 :: factinv
1818
complex*16,allocatable :: Omega1(:,:)
1919
complex*16,allocatable :: ConmutAcum(:,:)
2020
complex*16,allocatable :: TermPos(:,:),TermNeg(:,:)

lioamber/ehrensubs/ehrendyn_main.f90

+3-4
Original file line numberDiff line numberDiff line change
@@ -8,7 +8,7 @@ subroutine ehrendyn_main( energy_o, dipmom_o )
88
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!
99
use garcha_mod, &
1010
& only: natom, atom_mass, nucpos, nucvel, qm_forces_ds, qm_forces_total &
11-
& , first_step, propagator
11+
& , propagator
1212
use basis_data, &
1313
& only: M
1414

@@ -18,7 +18,7 @@ subroutine ehrendyn_main( energy_o, dipmom_o )
1818
use ehrendata, &
1919
& only: stored_time, stored_energy, stored_dipmom &
2020
& , stored_densM1, stored_densM2 &
21-
& , rsti_funit, rsto_funit, nustep_count, elstep_count &
21+
& , nustep_count, elstep_count &
2222
& , ndyn_steps, edyn_steps, wdip_nfreq, wdip_fname &
2323
& , rsti_loads, rsti_fname, rsto_saves, rsto_nfreq, rsto_fname
2424

@@ -28,8 +28,7 @@ subroutine ehrendyn_main( energy_o, dipmom_o )
2828

2929
real*8 :: time, dtn, dte, dtaux
3030
integer :: elstep_local, elstep_keeps
31-
integer :: substep, substeps
32-
integer :: nn, kk
31+
integer :: substep
3332

3433
logical :: first_nustep
3534
logical :: load_restart

lioamber/ehrensubs/ehrendyn_step.f90

+1-2
Original file line numberDiff line numberDiff line change
@@ -38,9 +38,8 @@ subroutine ehrendyn_step( step_back, propagator_id, time_value, time_step, &
3838
real*8 :: dipmom0(3)
3939
real*8 :: energy0
4040

41-
integer :: substep, substeps, nn
41+
integer :: substep, substeps
4242
real*8 :: time, dt
43-
real*8 :: elec_field(3)
4443
real*8 , allocatable :: Bmat(:,:)
4544
real*8 , allocatable :: Dmat(:,:)
4645
complex*16, allocatable :: Tmat(:,:)

lioamber/errlog.f90

-1
Original file line numberDiff line numberDiff line change
@@ -126,7 +126,6 @@ end subroutine errlog_Checkin
126126
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!
127127
subroutine errlog_Checkout( last_errid )
128128
integer, intent(out), optional :: last_errid
129-
integer :: nn
130129

131130

132131
if ( present(last_errid) ) last_errid=0

lioamber/faint_cpu/subm_int2.f90

+2-2
Original file line numberDiff line numberDiff line change
@@ -28,7 +28,7 @@
2828
module subm_int2
2929
contains
3030
subroutine int2(Gmat, Ginv, r, d, ntatom)
31-
use basis_data , only: M, Md, nshelld, ncontd, ad, cd, norm, Nucd
31+
use basis_data , only: Md, nshelld, ncontd, ad, cd, norm, Nucd
3232
use liosubs_math , only: FUNCT
3333
use constants_mod, only: pi5
3434

@@ -44,7 +44,7 @@ subroutine int2(Gmat, Ginv, r, d, ntatom)
4444
ps, pjs, pjp, pj2s, pis, pip, pi2s, pi3s, d1s, d2s, dd, &
4545
dp, ds
4646
integer :: i_ind, j_ind, k_ind, ifunct, jfunct, nci, ncj, nsd, npd,&
47-
ndd, lll, l12, l34, l1, l2, l3, l4, lij, lk, Md2
47+
ndd, l12, l34, l1, l2, l3, l4, lij, lk, Md2
4848
! Variables for Lapack
4949
integer :: LA_WORK_SIZE, LA_INFO
5050
integer , allocatable :: LA_IWORK(:)

lioamber/faint_cpu/subm_int2G.f90

+1-1
Original file line numberDiff line numberDiff line change
@@ -46,7 +46,7 @@ subroutine int2G(f, natom, ntatom, r, d)
4646
pi0d, pj0s, pj0p, pj0d, p1p, pi2s, pi2p, pi3s, pi4s, &
4747
pj2s, pj2p, pj3s
4848
double precision :: ds, dp, dpl, dsd, d0p, d0pl, d1d, d1p, d1s, d2s, d3s, &
49-
dd, df
49+
df
5050
double precision :: fs, fp, fd
5151
double precision :: ti, tj, t0, t1, t2, t10, t11, t12, t12b, t13, t13a, &
5252
t13b, t14, t14a, t14b, t15, t15a, t15b, t16, t16b, t17,&

lioamber/faint_cpu/subm_int3G.f90

+2-2
Original file line numberDiff line numberDiff line change
@@ -73,7 +73,7 @@ subroutine int3G(frc, calc_energy, rho_mat, r, d, natom, ntatom)
7373
sp3js, spd, spjpk, spjs, spk, spp, sps, ss0d, ss0p, &
7474
ss0pj, ss1d, ss1p, ss1pj, ss1pk, ss1s, ss2p, ss2pj, &
7575
ss2pk, ss2s, ss3s, ss4s, ss5s, ss6s, ss7s, ssd, ssf, &
76-
ssp, sspj, sspk, sss, spf
76+
ssp, sspj, sspk, sss
7777
double precision :: p1s, p2s, p3s, p4s, p5s, p6s, p0pk, p1pk, pi0dd, pi0d, &
7878
pds, pdp, pdd, pi0sd, pi0pp, pi0p, pi0dp, pi0dkl, pi1dp,&
7979
pi1dkl, pi1dd, pi0spj, pi1pl, pi1pkpm, pi1pk, pi1d, &
@@ -102,7 +102,7 @@ subroutine int3G(frc, calc_energy, rho_mat, r, d, natom, ntatom)
102102
d2spm, d2s, d2pl, d2pk
103103
double precision :: fdp, fdd, fss, fsp, fsd, fps, fpp, fpd, fds
104104

105-
double precision :: ta, tb, ti, tj, te, ty, t0, t1, t2, t2a, t2b, t3, t3a, &
105+
double precision :: ta, tb, ti, tj, te, ty, t0, t1, t2, t3, t3a, &
106106
t3b, t4, t4b, t5, t5a, t5b, t5x, t5y, t6, t6a, t6b, &
107107
t6c, t6d, t7, t7a, t7b, t7c, t7d, t8, t8a, t8b, t9, t9b,&
108108
t10, t10a, t10b, t11, t11a, t11b, t12, t12a, t12b, t13, &

lioamber/faint_cpu/subm_intSG.f90

+2-2
Original file line numberDiff line numberDiff line change
@@ -29,7 +29,7 @@
2929
module subm_intSG
3030
contains
3131
subroutine intSG(ff, wgt_rho, r, d, natom, ntatom)
32-
use basis_data , only: a, c, Nuc, ncont, nshell, M, Md, NORM
32+
use basis_data , only: a, c, Nuc, ncont, nshell, M, NORM
3333
use constants_mod, only: pi32
3434
implicit none
3535

@@ -42,7 +42,7 @@ subroutine intSG(ff, wgt_rho, r, d, natom, ntatom)
4242

4343
double precision :: ovlap, fsp, sq3, ccoef, rexp, Zij, Z2, fs, fd, f1, f2, &
4444
ti, tj, te, t0, t1, t2, t4, t5, t10, t11, t12, t13, &
45-
t14, t15, t16, t17, ss, spi, spj, spk, ps, pp, pd, &
45+
t14, t15, t16, t17, ss, spj, spk, pp, pd, &
4646
pidkl, pipk, pis, pjdkl, pjpk, pjs, ds, dp, dd, df, &
4747
dsd, dijpk, dijpl, dijs, Q(3)
4848

lioamber/faint_cpu/subm_intfld.f90

+2-2
Original file line numberDiff line numberDiff line change
@@ -35,7 +35,7 @@ module subm_intfld
3535
contains
3636
subroutine intfld(Fmat_b, Fmat, r, d, Iz, natom, ntatom, open_shell, g, ux, uy,&
3737
uz)
38-
use basis_data, only: a, c, nuc, ncont, nshell, NORM, M, Md
38+
use basis_data, only: a, c, nuc, ncont, nshell, NORM, M
3939
use constants_mod, only: pi32
4040
implicit none
4141
integer , intent(in) :: natom, ntatom, Iz(natom)
@@ -47,7 +47,7 @@ subroutine intfld(Fmat_b, Fmat, r, d, Iz, natom, ntatom, open_shell, g, ux, uy,&
4747
double precision :: aux(3) , aux1(3), aux2(3), aux3(3), aux4(3), aux5(3), &
4848
aux6(3), Q(3)
4949

50-
integer :: MM, M2, l1, l2, l3, l4, Ll(3), ns, np, nd, ifunct, &
50+
integer :: M2, l1, l2, l3, l4, Ll(3), ns, np, nd, ifunct, &
5151
jfunct, nci, ncj, i_ind, j_ind, fock_ind
5252

5353
double precision :: ss, ps, pp, pis, pjs, dp, dijs, sxs, sys, szs, t1, ti, &

lioamber/faint_cpu/subm_intsol.f90

+1-1
Original file line numberDiff line numberDiff line change
@@ -50,7 +50,7 @@ subroutine intsol(Rho, Hmat, Iz, pc, r, d, natom, ntatom, E1s, Ens, elec)
5050
Ll(3), lk, lij, l1, l2, l3, l4, M2, vecmat_ind
5151
double precision :: sq3, rexp, ccoef, term, tna, uf, Z2, Zij, t1, t2, f1, &
5252
f2, p3s, p2s, p1s, p0s, pj2s, pj1s, pj1p, pj0s, pj0p, &
53-
pi1p, pi0p, dd2, d1s, d2s, d1p, d0s, d0p, Q(3)
53+
pi1p, pi0p, d1s, d2s, d1p, d0s, d0p, Q(3)
5454
double precision, allocatable :: s0s(:), s1s(:), s2s(:), s3s(:), s4s(:)
5555

5656
allocate(s0s(ntatom), s1s(ntatom), s2s(ntatom), s3s(ntatom), s4s(ntatom))

lioamber/faint_cpu/subm_intsolG.f90

+2-3
Original file line numberDiff line numberDiff line change
@@ -33,7 +33,7 @@ subroutine intsolG(frc_qm, frc_mm, natom, ntatom, rho, d, r, pc, Iz)
3333

3434
use basis_data , only: M, a, c, Nuc, Ncont, nshell, rmax, NORM
3535
use liosubs_math , only: FUNCT
36-
use constants_mod, only: pi, pi32
36+
use constants_mod, only: pi
3737

3838
implicit none
3939
integer , intent(in) :: natom, ntatom, Iz(natom)
@@ -60,8 +60,7 @@ subroutine intsolG(frc_qm, frc_mm, natom, ntatom, rho, d, r, pc, Iz)
6060
t90, t91, t92, t93, t94, t95, t96, t97, t98
6161
double precision :: dn(3) , dn1(3) , dn2(3) , dn3(3) , dn4(3) , dn5(3) , &
6262
dn6(3) , dn7(3) , dn8(3) , dn9(3) , dn10(3), dn2b(3), &
63-
dn4b(3), dn5b(3), dn7b(3), dn8b(3), dn9b(3), dn11(3), &
64-
dn12(3)
63+
dn4b(3), dn5b(3), dn7b(3), dn8b(3), dn9b(3)
6564
double precision, allocatable :: s0s(:), s1s(:), s2s(:), s3s(:), s4s(:), &
6665
s5s(:), s6s(:), x0x(:,:), x1x(:,:), &
6766
x2x(:,:), x3x(:,:), x4x(:,:)

lioamber/field_subs.f90

-2
Original file line numberDiff line numberDiff line change
@@ -244,7 +244,6 @@ end subroutine field_setup_aniso_easy
244244
! Intended to use as default or retrocompatibility with old way of
245245
! setting fields.
246246
subroutine field_setup_old(pert_time, fld_shape, fld_x, fld_y, fld_z)
247-
use field_data, only: nfields_iso, nfields_aniso
248247
implicit none
249248
integer, intent(in) :: fld_shape
250249
real*8 , intent(in) :: fld_x, fld_y, fld_z, pert_time
@@ -269,7 +268,6 @@ subroutine field_calc_all(fx, fy, fz, time)
269268
real*8, intent(in) :: time
270269
real*8, intent(out) :: fx, fy, fz
271270
real*8 :: fld_temp(3)
272-
type(field_iso) :: f_temp
273271
integer :: icount
274272

275273
fx = 0.0D0; fy = 0.0D0; fz = 0.0D0

0 commit comments

Comments
 (0)