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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/psi/
H A DStiefel.F42 integer nfft3d,neall,nbrill local
69 integer nfft3d,neall,nbrill local
95 integer nfft3d,neall,nbrill local
177 integer nfft3d,neall,nbrill local
200 integer nfft3d,neall,nbrill local
202 real*8 C(nfft3d,2)
243 integer nfft3d,ne local
244 complex*16 A(nfft3d,ne)
246 real*8 C(nfft3d)
305 integer nfft3d,neall,nbrill local
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/psi/
H A DStiefel.F42 integer nfft3d,neall,nbrill local
69 integer nfft3d,neall,nbrill local
95 integer nfft3d,neall,nbrill local
177 integer nfft3d,neall,nbrill local
200 integer nfft3d,neall,nbrill local
202 real*8 C(nfft3d,2)
243 integer nfft3d,ne local
244 complex*16 A(nfft3d,ne)
246 real*8 C(nfft3d)
305 integer nfft3d,neall,nbrill local
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/
H A DGrassman.F104 integer nfft3d,n local
132 integer nfft3d,n local
272 integer nfft3d,n local
299 integer nfft3d,n local
333 integer nfft3d,n local
363 integer nfft3d,n local
397 integer nfft3d,n local
428 integer nfft3d,n local
458 integer nfft3d,n local
486 integer nfft3d,n local
[all …]
H A Dpsi_history.F33 call Pack_npack(1,nfft3d)
54 value = BA_push_get(mt_dcpl,(neall*nfft3d),
66 call Grsm_ggm_dot(nfft3d,ne(ms),
72 call Grsm_gg_Copy(nfft3d,ne(ms),
75 call Grsm_gmg_daxpy(nfft3d,ne(ms),
90 call Grsm_ggm_dot(nfft3d,ne(ms),
96 call Grsm_gg_Copy(nfft3d,ne(ms),
99 call Grsm_gmg_daxpy(nfft3d,ne(ms),
114 call Grsm_ggm_dot(nfft3d,ne(ms),
120 call Grsm_gg_Copy(nfft3d,ne(ms),
[all …]
H A Drho_symmetrize.F76 iG(2) = iG(1) + nfft3d
80 G(2) = G(1) + nfft3d
81 G(3) = G(2) + nfft3d
205 integer nfft3d
206 integer ig(nfft3d,3)
207 real*8 g(nfft3d,3)
238 do k=1,nfft3d
269 do k=1,nfft3d
338 do k=1,nfft3d
481 integer exi(2),nfft3d
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/
H A DGrassman.F104 integer nfft3d,n local
132 integer nfft3d,n local
272 integer nfft3d,n local
299 integer nfft3d,n local
333 integer nfft3d,n local
363 integer nfft3d,n local
397 integer nfft3d,n local
428 integer nfft3d,n local
458 integer nfft3d,n local
486 integer nfft3d,n local
[all …]
H A Dpsi_history.F33 call Pack_npack(1,nfft3d)
54 value = BA_push_get(mt_dcpl,(neall*nfft3d),
66 call Grsm_ggm_dot(nfft3d,ne(ms),
72 call Grsm_gg_Copy(nfft3d,ne(ms),
75 call Grsm_gmg_daxpy(nfft3d,ne(ms),
90 call Grsm_ggm_dot(nfft3d,ne(ms),
96 call Grsm_gg_Copy(nfft3d,ne(ms),
99 call Grsm_gmg_daxpy(nfft3d,ne(ms),
114 call Grsm_ggm_dot(nfft3d,ne(ms),
120 call Grsm_gg_Copy(nfft3d,ne(ms),
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/lattice/
H A Dmask_init.F45 integer nfft3d
66 call D3dB_nfft3d(1,nfft3d)
87 do i=1,nfft3d
150 call D3dB_nfft3d(3,nfft3d)
170 do i=1,nfft3d
239 integer i,nfft3d
244 call D3dB_nfft3d(1,nfft3d)
246 call D3dB_nfft3d(3,nfft3d)
249 do i=1,nfft3d
272 integer i,nfft3d
[all …]
H A Dcloak.F18 integer nfft3d local
21 call C3dB_nfft3d(1,nfft3d)
63 integer nfft3d
76 call C3dB_nfft3d(1,nfft3d)
85 do i=1,nfft3d
151 integer i,nfft3d
155 call C3dB_nfft3d(1,nfft3d)
156 do i=1,nfft3d
177 integer i,nfft3d
179 call C3dB_nfft3d(1,nfft3d)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/lattice/
H A Dmask_init.F45 integer nfft3d
66 call D3dB_nfft3d(1,nfft3d)
87 do i=1,nfft3d
150 call D3dB_nfft3d(3,nfft3d)
170 do i=1,nfft3d
239 integer i,nfft3d
244 call D3dB_nfft3d(1,nfft3d)
246 call D3dB_nfft3d(3,nfft3d)
249 do i=1,nfft3d
272 integer i,nfft3d
[all …]
H A Dcloak.F18 integer nfft3d local
21 call C3dB_nfft3d(1,nfft3d)
63 integer nfft3d
76 call C3dB_nfft3d(1,nfft3d)
85 do i=1,nfft3d
151 integer i,nfft3d
155 call C3dB_nfft3d(1,nfft3d)
156 do i=1,nfft3d
177 integer i,nfft3d
179 call C3dB_nfft3d(1,nfft3d)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/electron/
H A Dcpsi_H.F37 integer nfft3d,npack0,nb,nbq,neall,nbrillq
57 call C3dB_nfft3d(1,nfft3d)
245 integer nfft3d,ne1,shiftk
277 call C3dB_nfft3d(1,nfft3d)
403 call C3dB_nfft3d(1,nfft3d)
404 shiftr=ne1*nfft3d + 1
439 call C3dB_bb_Mul(1,vall(1+nfft3d),
493 integer nfft3d,nb,nbq,nbrillq
509 call C3dB_nfft3d(1,nfft3d)
610 integer nfft3d,nb,nbrillq
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/electron/
H A Dcpsi_H.F37 integer nfft3d,npack0,nb,nbq,neall,nbrillq
57 call C3dB_nfft3d(1,nfft3d)
239 integer nfft3d,ne1,shiftk
271 call C3dB_nfft3d(1,nfft3d)
315 call C3dB_bb_Mul(1,vall(1+(ms-1)*nfft3d),
381 integer nfft3d,npack1,ne1,shiftr,shiftk
397 call C3dB_nfft3d(1,nfft3d)
398 shiftr=ne1*nfft3d + 1
433 call C3dB_bb_Mul(1,vall(1+nfft3d),
487 integer nfft3d,nb,nbq,nbrillq
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/electron/
H A Dpsi_Hv4.F65 integer nfft3d,n2ft3d,npack1 local
92 call D3dB_nfft3d(1,nfft3d)
93 n2ft3d = 2*nfft3d
374 call D3dB_nfft3d(1,nfft3d)
375 n2ft3d = 2*nfft3d
601 call D3dB_nfft3d(1,nfft3d)
602 n2ft3d = 2*nfft3d
772 call D3dB_nfft3d(1,nfft3d)
773 n2ft3d = 2*nfft3d
948 n2ft3d = 2*nfft3d
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/cpsp/
H A Dc_semicore_force.F23 integer npack0,nfft3d
46 call C3dB_nfft3d(1,nfft3d)
49 value = BA_push_get(mt_dcpl,nfft3d,'exi', exi(2), exi(1))
51 > BA_push_get(mt_dbl,nfft3d,'vxcG',vxcG(2),vxcG(1))
54 > BA_push_get(mt_dbl, nfft3d,'Gx',Gx(2),Gx(1))
56 > BA_push_get(mt_dbl, nfft3d,'Gy',Gy(2),Gy(1))
58 > BA_push_get(mt_dbl, nfft3d,'Gz',Gz(2),Gz(1))
61 > BA_push_get(mt_dcpl, nfft3d,'dng',dng(2),dng(1))
70 > BA_push_get(mt_dbl, nfft3d,'dngx',dngx(2),dngx(1))
72 > BA_push_get(mt_dbl, nfft3d,'dngy',dngy(2),dngy(1))
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/cpsp/
H A Dc_semicore_force.F23 integer npack0,nfft3d
46 call C3dB_nfft3d(1,nfft3d)
49 value = BA_push_get(mt_dcpl,nfft3d,'exi', exi(2), exi(1))
51 > BA_push_get(mt_dbl,nfft3d,'vxcG',vxcG(2),vxcG(1))
54 > BA_push_get(mt_dbl, nfft3d,'Gx',Gx(2),Gx(1))
56 > BA_push_get(mt_dbl, nfft3d,'Gy',Gy(2),Gy(1))
58 > BA_push_get(mt_dbl, nfft3d,'Gz',Gz(2),Gz(1))
61 > BA_push_get(mt_dcpl, nfft3d,'dng',dng(2),dng(1))
70 > BA_push_get(mt_dbl, nfft3d,'dngx',dngx(2),dngx(1))
72 > BA_push_get(mt_dbl, nfft3d,'dngy',dngy(2),dngy(1))
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/electron/
H A Dpsi_Hv4.F65 integer nfft3d,n2ft3d,npack1
92 call D3dB_nfft3d(1,nfft3d)
93 n2ft3d = 2*nfft3d
367 call D3dB_nfft3d(1,nfft3d)
368 n2ft3d = 2*nfft3d
538 call D3dB_nfft3d(1,nfft3d)
539 n2ft3d = 2*nfft3d
714 call D3dB_nfft3d(1,nfft3d)
715 n2ft3d = 2*nfft3d
864 call D3dB_nfft3d(1,nfft3d)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/makepsi/
H A Dc_wvfnc_adjust.F131 integer nfft1,nfft2,nfft3,nfft3d
189 nfft3d=nfft1*nfft2*nfft3
194 value = BA_push_get(mt_dcpl,2*nfft3d,
248 call sub_c_wvfnc_project_out(nfft3d,
276 do 125 k=0,nfft3d-1
280 > /dsqrt(dble(nfft3d))
286 call sub_c_wvfnc_project_out(nfft3d,
299 call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d)
387 integer nfft3d local
412 call dread(4,tpsi,2*nfft3d)
[all …]
H A Dc_wvfnc_new.F127 integer nfft1,nfft2,nfft3,nfft3d
150 nfft3d=(nfft1)*nfft2*nfft3
161 value = BA_push_get(mt_dcpl,nfft3d,
207 call dcopy(2*nfft3d,0.0d0,0,dcpl_mb(cfull_indx),1)
226 do k=0,nfft3d-1
227 rx = (0.5d0-util_random(0))/dsqrt(dble(nfft3d))
240 call dscal(2*nfft3d,p,dcpl_mb(cfull_indx),1)
242 call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d)
266 do 125 k=0,nfft3d-1
280 call dscal(2*nfft3d,p,dcpl_mb(cfull_indx),1)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/cpsd/
H A Dband_inner_loop_md.F12 > nfft3d,
25 real*8 dn(nfft3d,*)
110 nshiftB = 2*nfft3d
336 call vxc(nfft3d,ispin,
742 integer nb,nfft3d,nn
743 complex*16 psi0(nfft3d,nn)
744 complex*16 psi1(nfft3d,nn)
745 complex*16 psi2(nfft3d,nn)
746 complex*16 Hpsi(nfft3d,nn)
769 integer nb,nfft3d,nn
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/cpsd/
H A Dband_inner_loop_md.F12 > nfft3d,
25 real*8 dn(nfft3d,*)
110 nshiftB = 2*nfft3d
336 call vxc(nfft3d,ispin,
742 integer nb,nfft3d,nn
743 complex*16 psi0(nfft3d,nn)
744 complex*16 psi1(nfft3d,nn)
745 complex*16 psi2(nfft3d,nn)
746 complex*16 Hpsi(nfft3d,nn)
769 integer nb,nfft3d,nn
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_vloc/
H A Dpaw_vloc.F24 integer npack0,nfft3d,nkatm local
30 call D3dB_nfft3d(1,nfft3d)
87 integer nfft3d,npack0
98 call D3dB_nfft3d(1,nfft3d)
109 > BA_push_get(mt_dbl, nfft3d,'Gx',Gx(2),Gx(1))
111 > BA_push_get(mt_dbl, nfft3d,'Gy',Gy(2),Gy(1))
113 > BA_push_get(mt_dbl, nfft3d,'Gz',Gz(2),Gz(1))
196 integer nfft3d,npack0
207 call D3dB_nfft3d(1,nfft3d)
218 > BA_push_get(mt_dbl, nfft3d,'Gx',Gx(2),Gx(1))
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_vloc/
H A Dpaw_vloc.F24 integer npack0,nfft3d,nkatm local
30 call D3dB_nfft3d(1,nfft3d)
87 integer nfft3d,npack0
98 call D3dB_nfft3d(1,nfft3d)
109 > BA_push_get(mt_dbl, nfft3d,'Gx',Gx(2),Gx(1))
111 > BA_push_get(mt_dbl, nfft3d,'Gy',Gy(2),Gy(1))
113 > BA_push_get(mt_dbl, nfft3d,'Gz',Gz(2),Gz(1))
196 integer nfft3d,npack0
207 call D3dB_nfft3d(1,nfft3d)
218 > BA_push_get(mt_dbl, nfft3d,'Gx',Gx(2),Gx(1))
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/makepsi/
H A Dc_wvfnc_adjust.F138 integer nfft1,nfft2,nfft3,nfft3d
196 nfft3d=nfft1*nfft2*nfft3
201 value = BA_push_get(mt_dcpl,2*nfft3d,
287 do 125 k=0,nfft3d-1
291 > /dsqrt(dble(nfft3d))
405 > nfft3d,epsi)
408 integer nb0,n0,ms0,nfft3d
436 call dread(2,epsi,2*nfft3d)
445 integer nfft3d local
470 call dread(4,tpsi,2*nfft3d)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/
H A Dkerker_G.F12 integer npack0,nfft3d,G(3)
46 call C3dB_nfft3d(1,nfft3d)
52 call D3dB_nfft3d(1,nfft3d)
63 if (.not.BA_push_get(mt_dbl,nfft3d,'tmp1',tmp1(2),tmp1(1)))
69 do i = 1,nfft3d
123 integer nfft3d,n2ft3d,tmp1(2)
133 call C3dB_nfft3d(1,nfft3d)
134 n2ft3d = nfft3d
139 call D3dB_nfft3d(1,nfft3d)
140 n2ft3d = 2*nfft3d
[all …]

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