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/dports/math/py-PyWavelets/pywt-1.2.0/pywt/_extensions/
H A D_cwt.pyx14 cdef np.ndarray psi, psi_r, psi_i
44 psi_r = np.zeros(output_len, np.float64)
49 return (psi_r, psi_i)
51 psi_r = np.zeros(output_len, np.float64)
57 return (psi_r, psi_i)
66 return (psi_r, psi_i)
74 return (psi_r, psi_i)
99 return (psi_r, psi_i)
107 return (psi_r, psi_i)
116 return (psi_r, psi_i)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/
H A Dpsi_dmatrix.F25 real*8 psi_r(n2ft3d,neq(1)+neq(2)) local
54 > psi_r,psi_r2)
85 > psi_r,psi_r2) argument
89 real*8 psi_r(n2ft3d,neq(1)+neq(2)) local
142 call Dneall_gmg_Multiply(0,psi_r,n2ft3d,
208 real*8 psi_r(n2ft3d,neq(1)+neq(2)) local
251 real*8 psi_r(n2ft3d,nn) local
276 tsum = tsum + psi_r(k,j)**2
318 real*8 psi_r(n2ft3d,nn) local
345 dbl_mb(v0(1)+i-1) = psi_r(k0,i)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/
H A Dpsi_dmatrix.F25 real*8 psi_r(n2ft3d,neq(1)+neq(2)) local
54 > psi_r,psi_r2)
85 > psi_r,psi_r2)
89 real*8 psi_r(n2ft3d,neq(1)+neq(2))
142 call Dneall_gmg_Multiply(0,psi_r,n2ft3d,
208 real*8 psi_r(n2ft3d,neq(1)+neq(2))
251 real*8 psi_r(n2ft3d,nn) local
276 tsum = tsum + psi_r(k,j)**2
318 real*8 psi_r(n2ft3d,nn)
345 dbl_mb(v0(1)+i-1) = psi_r(k0,i)
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/
H A Do_1psi.f90540 psic(1:dffts%nnr)=cmplx(psi_r(1:dffts%nnr,1),psi_r(1:dffts%nnr,2))
618 psi_r(1:dffts%nnr,1)=psi_r(1:dffts%nnr,1)*v_states(1:dffts%nnr,iv)
621 psi_r(1:dffts%nnr,1)=psi_r(1:dffts%nnr,1)*v_states(1:dffts%nnr,iv)
626 psic(:)=cmplx(psi_r(:,1),psi_r(:,2))
659 psic(1:dffts%nnr)=cmplx(psi_r(1:dffts%nnr,1),psi_r(1:dffts%nnr,2))
714 psi_r(1:dffts%nnr,1)=psi_r(1:dffts%nnr,1)*v_states(1:dffts%nnr,iv)
717 psi_r(1:dffts%nnr,1)=psi_r(1:dffts%nnr,1)*v_states(1:dffts%nnr,iv)
724 psic(:)=cmplx(psi_r(:,1),psi_r(:,2))
742 psi_r(:,1)=0.d0
762 psi_r(:,1)=0.d0
[all …]
H A Denergies_xc.f90228 REAL(kind=DP), ALLOCATABLE :: psi_r(:),psi_rs(:) local
348 allocate(psi_r(dfftp%nnr),psi_rs(dfftp%nnr))
410 call fft_interpolate(dffts, psi_rs, dfftp, psi_r) ! interpolate from smooth to dense
412 psi_r(:)=psi_rs(:)
416 psi_r(ir)=psi_r(ir)**2.d0
423 e_xc(ibnd)=e_xc(ibnd)+psi_r(ir)*vr(ir,ispin)!the 1 is for the spin NOT IMPLEMENTED YET
460 call fft_interpolate(dffts, psi_rs, dfftp, psi_r) ! interpolate from smooth to dense
462 psi_r(:)=psi_rs(:)
466 psi_r(ir)=psi_r(ir)**2.d0
473 e_h(ibnd)=e_h(ibnd)+psi_r(ir)*vr(ir,ispin)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/makepsi/
H A Dsilvestrelli_overlap.F26 subroutine silvestrelli_overlap(b,ms,ne,neq,psi_r,psi_r2,W) argument
30 real*8 psi_r(*) local
83 > psi_r(1+(j-1+(ms-1)*neq(1))*n2ft3d),
86 call Dneall_ggm_sym_Multiply(ms,psi_r,psi_r2,n2ft3d,dbl_mb(Wc(1)))
90 > psi_r(1+(j-1+(ms-1)*neq(1))*n2ft3d),
151 subroutine silvestrelli_overlap2cs(b,ms,ne,neq,psi_r, argument
156 real*8 psi_r(*)
209 > psi_r(1+(j-1+(ms-1)*neq(1))*n2ft3d),
212 call Dneall_ggm_sym_Multiply(ms,psi_r,psi_r2c,n2ft3d,
217 > psi_r(1+(j-1+(ms-1)*neq(1))*n2ft3d),
[all …]
H A Dsilvestrelli_overlap_old.F25 subroutine silvestrelli_overlap_old(b,n,psi_r,W) argument
29 real*8 psi_r(*) local
76 > psi_r(1+(j-1)*n2ft3d),
79 > psi_r(1+(j-1)*n2ft3d),
83 call D3dB_rr_dot(1,psi_r(1+(i-1)*n2ft3d),
86 call D3dB_rr_dot(1,psi_r(1+(i-1)*n2ft3d),
H A Dpspw_wannier_old.F24 integer psi(2),psi2(2),psi_r(2)
199 > 'psi_r',psi_r(2),psi_r(1))
245 > dbl_mb(psi_r(1)+(n-1)*n2ft3d))
247 call Grsm_gh_fftb(nfft3d,nemaxq,dbl_mb(psi_r(1)))
248 call Grsm_h_Zero_Ends(nfft3d,nemaxq,dbl_mb(psi_r(1)))
278 > dbl_mb(psi_r(1)+(ms-1)*n2ft3d*ne(1)),
286 > dbl_mb(psi_r(1)+(ms-1)*n2ft3d*ne(1)),
294 > dbl_mb(psi_r(1)+(ms-1)*n2ft3d*ne(1)),
429 value = value.and.BA_free_heap(psi_r(2))
H A Dpspw_wannier2.F38 integer psi(2),psi_r(2),psi_r2(2),Rwav(2)
167 > 'psi_r',psi_r(2),psi_r(1))
222 > dbl_mb(psi_r(1)+(n-1)*n2ft3d))
224 call Grsm_gh_fftb(nfft3d,nemaxq,dbl_mb(psi_r(1)))
225 call Grsm_h_Zero_Ends(nfft3d,nemaxq,dbl_mb(psi_r(1)))
231 > dbl_mb(psi_r(1)),
233 call dcopy(n2ft3d*nemaxq,dbl_mb(psi_r2(1)),1,dbl_mb(psi_r(1)),1)
234 call Grsm_hg_fftf0(nfft3d,nemaxq,dbl_mb(psi_r(1)))
236 call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d),
408 value = value.and.BA_free_heap(psi_r(2))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/hfx/
H A Dpspw_hfx.F676 real*8 psi_r(*) local
709 real*8 psi_r(*) local
970 real*8 psi_r(*) local
1343 call D3dB_rr_Mul(1,psi_r(index2),psi_r(index1),
1436 real*8 psi_r(*) local
1498 call D3dB_rr_Mul(1,psi_r(index1),psi_r(index2),
1574 real*8 psi_r(*) local
1629 call D3dB_rr_Mul(1,psi_r(index1),psi_r(index2),
2051 call D3dB_rr_Mul(1,psi_r(1,j1),psi_r(1,i1),
2376 real*8 psi_r(*) local
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/hfx/
H A Dpspw_shfx.F10 real psi_r(*) local
166 real psi_r(*) local
223 real psi_r(*) local
337 real psi_r(*) local
666 call D3dBs_rr_Mul(1,psi_r(index2),psi_r(index1),
754 real psi_r(*) local
825 call D3dBs_rr_Mul(1,psi_r(index1),psi_r(index2),
911 real psi_r(*) local
1064 real psi_r(n2ft3d,*) local
1272 call D3dBs_rr_Mul(1,psi_r(1,j1),psi_r(1,i1),
[all …]
H A Dpspw_hfx.F787 real*8 psi_r(*) local
820 real*8 psi_r(*) local
1097 real*8 psi_r(*) local
1460 call D3dB_rr_Mul(1,psi_r(index2),psi_r(index1),
1546 real*8 psi_r(*) local
1610 call D3dB_rr_Mul(1,psi_r(index1),psi_r(index2),
1689 real*8 psi_r(*) local
1744 call D3dB_rr_Mul(1,psi_r(index1),psi_r(index2),
2167 call D3dB_rr_Mul(1,psi_r(1,j1),psi_r(1,i1),
3352 real*8 psi_r(*) local
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/electron/
H A Dpsi_H.F28 > psi_k,psi_r, argument
37 real*8 psi_r(*) local
300 > psi_k,psi_r, argument
306 real*8 psi_r(*) local
531 > psi_r, argument
538 real*8 psi_r(*) local
634 > psi_r,
702 > psi_r, argument
709 real*8 psi_r(*) local
875 > psi_k,psi_r, argument
[all …]
H A Dpsi_Hv4.F33 > psi_k,psi_r, argument
42 real*8 psi_r(*) local
326 > psi_k,psi_r, argument
332 real*8 psi_r(*) local
557 > psi_r, argument
564 real*8 psi_r(*) local
657 > psi_r,
727 > psi_r, argument
734 real*8 psi_r(*) local
905 > psi_k,psi_r, argument
[all …]
H A Delectron.F63 > 'psi_r',psi_r(2),psi_r(1))
142 > BA_free_heap(psi_r(2))
992 electron_psi_r_ptr = psi_r(1)
1645 > dbl_mb(psi_r(1)),
1657 > dbl_mb(psi_r(1)),
1705 > dbl_mb(psi_r(1)),
1711 > dbl_mb(psi_r(1)),
1761 > dbl_mb(psi_r(1)),
1769 > dbl_mb(psi_r(1)),
1829 > dbl_mb(psi_r(1)),
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/makepsi/
H A Dsilvestrelli_overlap_old.F25 subroutine silvestrelli_overlap_old(b,n,psi_r,W) argument
29 real*8 psi_r(*) local
76 > psi_r(1+(j-1)*n2ft3d),
79 > psi_r(1+(j-1)*n2ft3d),
83 call D3dB_rr_dot(1,psi_r(1+(i-1)*n2ft3d),
86 call D3dB_rr_dot(1,psi_r(1+(i-1)*n2ft3d),
H A Dsilvestrelli_overlap.F26 subroutine silvestrelli_overlap(b,ms,ne,neq,psi_r,psi_r2,W) argument
30 real*8 psi_r(*) local
83 > psi_r(1+(j-1+(ms-1)*neq(1))*n2ft3d),
86 call Dneall_ggm_sym_Multiply(ms,psi_r,psi_r2,n2ft3d,dbl_mb(Wc(1)))
90 > psi_r(1+(j-1+(ms-1)*neq(1))*n2ft3d),
93 call Dneall_ggm_sym_Multiply(ms,psi_r,psi_r2,n2ft3d,dbl_mb(Ws(1)))
H A Dpspw_wannier_old.F24 integer psi(2),psi2(2),psi_r(2)
199 > 'psi_r',psi_r(2),psi_r(1))
245 > dbl_mb(psi_r(1)+(n-1)*n2ft3d))
247 call Grsm_gh_fftb(nfft3d,nemaxq,dbl_mb(psi_r(1)))
248 call Grsm_h_Zero_Ends(nfft3d,nemaxq,dbl_mb(psi_r(1)))
278 > dbl_mb(psi_r(1)+(ms-1)*n2ft3d*ne(1)),
286 > dbl_mb(psi_r(1)+(ms-1)*n2ft3d*ne(1)),
294 > dbl_mb(psi_r(1)+(ms-1)*n2ft3d*ne(1)),
429 value = value.and.BA_free_heap(psi_r(2))
H A Dpspw_wannier2.F38 integer psi(2),psi_r(2),psi_r2(2),Rwav(2)
167 > 'psi_r',psi_r(2),psi_r(1))
222 > dbl_mb(psi_r(1)+(n-1)*n2ft3d))
224 call Grsm_gh_fftb(nfft3d,nemaxq,dbl_mb(psi_r(1)))
225 call Grsm_h_Zero_Ends(nfft3d,nemaxq,dbl_mb(psi_r(1)))
231 > dbl_mb(psi_r(1)),
233 call dcopy(n2ft3d*nemaxq,dbl_mb(psi_r2(1)),1,dbl_mb(psi_r(1)),1)
234 call Grsm_hg_fftf0(nfft3d,nemaxq,dbl_mb(psi_r(1)))
236 call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d),
408 value = value.and.BA_free_heap(psi_r(2))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/electron/
H A Dpsi_H.F28 > psi_k,psi_r,
37 real*8 psi_r(*)
221 call D3dB_rr_Mul2(1,psi_r(1+(indx1-1)*n2ft3d),
287 > psi_r,
294 real*8 psi_r(*)
389 > psi_r,
457 > psi_r,
464 real*8 psi_r(*)
566 > psi_r,
628 > psi_k,psi_r,
[all …]
H A Dpsi_Hv4.F33 > psi_k,psi_r,
42 real*8 psi_r(*)
252 call D3dB_rr_Mul2(1,psi_r(1+(indx1-1)*n2ft3d),
323 > psi_r,
330 real*8 psi_r(*)
423 > psi_r,
493 > psi_r,
500 real*8 psi_r(*)
601 > psi_r,
672 > psi_k,psi_r,
[all …]
H A Delectron.F59 > 'psi_r',psi_r(2),psi_r(1))
125 > BA_free_heap(psi_r(2))
478 call pspw_energy_SIC(ispin,dbl_mb(psi_r(1)),
1478 > dbl_mb(psi_r(1)),
1490 > dbl_mb(psi_r(1)),
1546 > dbl_mb(psi_r(1)),
1549 > dbl_mb( psi_r(1)+index1r),
1554 > dbl_mb(psi_r(1)),
1557 > dbl_mb( psi_r(1)+index1r),
1614 > dbl_mb(psi_r(1)),
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_psi/
H A Dpaw_psi_H.F27 > psi_k,psi_r, argument
34 real*8 psi_r(*) local
125 call D3dB_rr_Mul2(1,psi_r(1+(n-1)*n2ft3d),
175 > psi_k,psi_r, argument
182 real*8 psi_r(*) local
274 call D3dB_rr_Mul2(1,psi_r(1+(n-1)*n2ft3d),
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_psi/
H A Dpaw_psi_H.F27 > psi_k,psi_r,
34 real*8 psi_r(*)
125 call D3dB_rr_Mul2(1,psi_r(1+(n-1)*n2ft3d),
175 > psi_k,psi_r,
182 real*8 psi_r(*)
274 call D3dB_rr_Mul2(1,psi_r(1+(n-1)*n2ft3d),
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/
H A Dinner_loop_qmmm_step.F11 > Hpsi,psi_r, argument
26 real*8 psi_r(2*nfft3d,nemax) local
203 call Pack_c_Copy(1,psi1(1,n),psi_r(1,n))
204 call Pack_c_unpack(1,psi_r(1,n))
205 call D3dB_cr_fft3b(1,psi_r(1,n))
206 call D3dB_r_Zero_Ends(1,psi_r(1,n))
229 dn(i,ms) = dn(i,ms) + scal2*(psi_r(i,n)**2)
340 > call psi_H(ispin,ne,psi1,psi_r,
347 > call psi_Hv4(ispin,ne,psi1,psi_r,
488 call dplot_iteration((it+it_sum),ispin,ne,psi1,dn,psi_r)
[all …]

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